Hmdb loader

Showing metabocard for Ritonavir (HMDB0014646)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (10)transporters (6) Show 16 proteinsXML
enzymes (10)transporters (6) Show 16 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:41 UTC
HMDB IDHMDB0014646
Secondary Accession Numbers
  • HMDB14646
Metabolite Identification
Common NameRitonavir
DescriptionRitonavir, also known as norvir or abbott 84538, belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom. Ritonavir is a moderately basic compound (based on its pKa). A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{amino}hexan-2-yl group.
Structure
Data?1582753203
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014646 (Ritonavir)


  Mrv0541 02231214432D          

 50 53  0  0  1  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0014646 (Ritonavir)

HMDB0014646
     RDKit          3D
Ritonavir
 98101  0  0  0  0  0  0  0  0999 V2000
    9.4609    3.4441    2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7807    3.1982    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    3.0684    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.3899    0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    2.6946    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.0406   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 12 63  1  0
 13 64  1  6
 16 65  1  0
 17 66  1  6
 18 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  1
 29 79  1  0
 29 80  1  0
 31 81  1  0
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 36 86  1  0
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 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 48 97  1  0
 49 98  1  0
M  END
Download

3D SDF for HMDB0014646 (Ritonavir)


  Mrv0541 02231214432D          

 50 53  0  0  1  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9712    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 43  1  0  0  0  0
  2 50  1  0  0  0  0
 16  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 29  1  0  0  0  0
  5 41  1  0  0  0  0
  6 29  2  0  0  0  0
  7 32  2  0  0  0  0
 14  8  1  6  0  0  0
  8 22  1  0  0  0  0
 17  9  1  1  0  0  0
  9 29  1  0  0  0  0
 20 10  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
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 23 27  2  0  0  0  0
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 24 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 33 37  2  0  0  0  0
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 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 45  2  0  0  0  0
 43 49  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014646

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

> <INCHI_KEY>
NCDNCNXCDXHOMX-XGKFQTDJSA-N

> <FORMULA>
C37H48N6O5S2

> <MOLECULAR_WEIGHT>
720.944

> <EXACT_MASS>
720.312760056

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.40001044463521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.221782032999997

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.229900439075639

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.678454624298016

> <JCHEM_PKA_STRONGEST_BASIC>
2.844087185870911

> <JCHEM_POLAR_SURFACE_AREA>
145.77999999999997

> <JCHEM_REFRACTIVITY>
194.5924

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritonavir

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014646 (Ritonavir)

HMDB0014646
     RDKit          3D
Ritonavir
 98101  0  0  0  0  0  0  0  0999 V2000
    9.4609    3.4441    2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079    3.7409    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    3.1982    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    3.0684    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.3899    0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    2.6946    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.0406   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.0844   -1.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    2.3905   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.9109   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.0756   -2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.6488   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.6330   -0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6317   -0.3902   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.7868   -1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.4316   -1.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.2327   -2.1602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6338   -1.8812   -3.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -3.3212   -3.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -3.7933   -3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -5.1208   -3.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -6.0530   -3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -5.6228   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -4.2604   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.5537   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.7857   -0.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8967   -0.9405    0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -1.2017    0.6704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4234   -1.2507   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -1.6784    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879   -0.8255    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480   -1.2592    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898   -2.6133    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8717   -3.4865    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -3.0397    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.2954    1.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    1.0978    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    1.6411    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    1.9112    2.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    3.2852    2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    3.9293    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    3.3550    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    4.1046    0.9275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    5.3809    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    5.5418    1.4480 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -1.1601    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -0.2263    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.5376    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    1.6517    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268    1.7321    2.0416 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.7896    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139    4.0736    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    2.3539    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    4.8105    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697    2.1912    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1119    3.1579   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5583    3.9313    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    3.0362   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    4.0478   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    3.4994   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0465   -3.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    1.9763   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.2821    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -1.2886   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -2.4065   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.1170   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -1.4179   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -1.7304   -3.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -3.0840   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -5.4366   -3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -7.1064   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -6.3610   -2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -3.9835   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -2.6446   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.3482   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389    0.2957   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.0654    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -2.2297    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.2322   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505   -1.8899   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2238    0.2522    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0869   -0.5638    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5182   -2.9770    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -4.5433    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -3.7125    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -0.6655    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779    3.7316    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    3.5583    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    2.2779    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    6.1227    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -1.2192    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.6028    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.7988    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.1690    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -3.0253    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -2.6053    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -3.2187    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.9549    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 13 46  1  0
 46 47  1  0
 46 48  1  0
  6 49  2  0
 49 50  1  0
 50  4  1  0
 24 19  1  0
 35 30  1  0
 45 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  7 58  1  0
  7 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 12 63  1  0
 13 64  1  6
 16 65  1  0
 17 66  1  6
 18 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  1
 29 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 48 97  1  0
 49 98  1  0
M  END
Download

PDB for HMDB0014646 (Ritonavir)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      19.418   0.073   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      13.823  -2.069   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       4.414   0.385   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.748   0.385   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.748  -2.695   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.415  -0.385   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.750   4.235   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.415   2.695   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       7.081  -2.695   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.416   1.925   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      15.083   1.925   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      19.158   2.551   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      14.083  -4.547   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.082   4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748   1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.748   4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.416   5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.081   5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.748  -5.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.080  -5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.750   2.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414   6.545   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.081   6.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.748  -6.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -6.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.748   7.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.414  -7.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.417   2.695   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.082  -1.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.751   1.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.416  -2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.188   1.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.912   0.393   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.720   1.568   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.625   0.322   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.346   2.975   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.577  -4.227   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.853  -3.213   0.000  0.00  0.00           C+0
CONECT    1   44   45                                                       
CONECT    2   43   50                                                       
CONECT    3   16                                                            
CONECT    4   22                                                            
CONECT    5   29   41                                                       
CONECT    6   29                                                            
CONECT    7   32                                                            
CONECT    8   14   22                                                       
CONECT    9   17   29                                                       
CONECT   10   20   32                                                       
CONECT   11   32   39   40                                                  
CONECT   12   42   44                                                       
CONECT   13   49   50                                                       
CONECT   14    8   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16    3   15   17                                                  
CONECT   17    9   16   19                                                  
CONECT   18   14   23                                                       
CONECT   19   17   24                                                       
CONECT   20   10   21   22                                                  
CONECT   21   20   25   26                                                  
CONECT   22    4    8   20                                                  
CONECT   23   18   27   28                                                  
CONECT   24   19   30   31                                                  
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   23   33                                                       
CONECT   28   23   34                                                       
CONECT   29    5    6    9                                                  
CONECT   30   24   35                                                       
CONECT   31   24   36                                                       
CONECT   32    7   10   11                                                  
CONECT   33   27   37                                                       
CONECT   34   28   37                                                       
CONECT   35   30   38                                                       
CONECT   36   31   38                                                       
CONECT   37   33   34                                                       
CONECT   38   35   36                                                       
CONECT   39   11   42                                                       
CONECT   40   11                                                            
CONECT   41    5   43                                                       
CONECT   42   12   39   45                                                  
CONECT   43    2   41   49                                                  
CONECT   44    1   12   46                                                  
CONECT   45    1   42                                                       
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   13   43                                                       
CONECT   50    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END
Download

3D PDB for HMDB0014646 (Ritonavir)

COMPND    HMDB0014646
HETATM    1  C1  UNL     1       9.461   3.444   2.725  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.908   3.741   1.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.781   3.198   0.255  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.567   3.068   1.206  1.00  0.00           C  
HETATM    5  N1  UNL     1       6.590   3.390   0.377  1.00  0.00           N  
HETATM    6  C5  UNL     1       5.486   2.695   0.384  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.357   3.041  -0.595  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.421   2.084  -1.649  1.00  0.00           N  
HETATM    9  C7  UNL     1       5.337   2.391  -2.754  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.650   0.911  -1.632  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.817   0.076  -2.575  1.00  0.00           O  
HETATM   12  N3  UNL     1       2.714   0.649  -0.611  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.977  -0.633  -0.693  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.632  -0.390  -1.283  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.297   0.787  -1.525  1.00  0.00           O  
HETATM   16  N4  UNL     1      -0.280  -1.432  -1.588  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.559  -1.233  -2.160  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.634  -1.881  -3.548  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.367  -3.321  -3.496  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.088  -3.793  -3.705  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.238  -5.121  -3.650  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.722  -6.053  -3.376  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.020  -5.623  -3.159  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.329  -4.260  -3.222  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.761  -1.554  -1.361  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.928  -0.786  -0.091  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.897  -0.940   0.810  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.185  -1.202   0.670  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.423  -1.251  -0.139  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.558  -1.678   0.722  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.388  -0.826   1.397  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.448  -1.259   2.200  1.00  0.00           C  
HETATM   33  C26 UNL     1      -8.690  -2.613   2.332  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.872  -3.487   1.664  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.843  -3.040   0.888  1.00  0.00           C  
HETATM   36  N5  UNL     1      -4.291  -0.295   1.792  1.00  0.00           N  
HETATM   37  C29 UNL     1      -4.538   1.098   1.658  1.00  0.00           C  
HETATM   38  O4  UNL     1      -4.686   1.641   0.525  1.00  0.00           O  
HETATM   39  O5  UNL     1      -4.625   1.911   2.766  1.00  0.00           O  
HETATM   40  C30 UNL     1      -4.857   3.285   2.752  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.724   3.929   1.995  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.556   3.355   1.563  1.00  0.00           C  
HETATM   43  N6  UNL     1      -1.714   4.105   0.927  1.00  0.00           N  
HETATM   44  C33 UNL     1      -1.997   5.381   0.716  1.00  0.00           C  
HETATM   45  S1  UNL     1      -3.531   5.542   1.448  1.00  0.00           S  
HETATM   46  C34 UNL     1       1.957  -1.160   0.704  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.257  -0.226   1.668  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.419  -2.538   0.884  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.406   1.652   1.270  1.00  0.00           C  
HETATM   50  S2  UNL     1       6.927   1.732   2.042  1.00  0.00           S  
HETATM   51  H1  UNL     1      10.511   3.790   2.749  1.00  0.00           H  
HETATM   52  H2  UNL     1       8.914   4.074   3.475  1.00  0.00           H  
HETATM   53  H3  UNL     1       9.381   2.354   2.963  1.00  0.00           H  
HETATM   54  H4  UNL     1       8.740   4.811   1.159  1.00  0.00           H  
HETATM   55  H5  UNL     1      10.170   2.191   0.471  1.00  0.00           H  
HETATM   56  H6  UNL     1       9.112   3.158  -0.653  1.00  0.00           H  
HETATM   57  H7  UNL     1      10.558   3.931   0.006  1.00  0.00           H  
HETATM   58  H8  UNL     1       3.415   3.036  -0.039  1.00  0.00           H  
HETATM   59  H9  UNL     1       4.505   4.048  -1.024  1.00  0.00           H  
HETATM   60  H10 UNL     1       5.469   3.499  -2.857  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.911   2.047  -3.718  1.00  0.00           H  
HETATM   62  H12 UNL     1       6.326   1.976  -2.520  1.00  0.00           H  
HETATM   63  H13 UNL     1       2.508   1.282   0.185  1.00  0.00           H  
HETATM   64  H14 UNL     1       2.570  -1.289  -1.337  1.00  0.00           H  
HETATM   65  H15 UNL     1       0.050  -2.407  -1.368  1.00  0.00           H  
HETATM   66  H16 UNL     1      -1.627  -0.117  -2.384  1.00  0.00           H  
HETATM   67  H17 UNL     1      -0.918  -1.418  -4.228  1.00  0.00           H  
HETATM   68  H18 UNL     1      -2.650  -1.730  -3.994  1.00  0.00           H  
HETATM   69  H19 UNL     1       0.692  -3.084  -3.927  1.00  0.00           H  
HETATM   70  H20 UNL     1       1.249  -5.437  -3.820  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.434  -7.106  -3.338  1.00  0.00           H  
HETATM   72  H22 UNL     1      -2.769  -6.361  -2.940  1.00  0.00           H  
HETATM   73  H23 UNL     1      -3.351  -3.983  -3.050  1.00  0.00           H  
HETATM   74  H24 UNL     1      -2.784  -2.645  -1.165  1.00  0.00           H  
HETATM   75  H25 UNL     1      -3.695  -1.348  -1.968  1.00  0.00           H  
HETATM   76  H26 UNL     1      -3.039   0.296  -0.299  1.00  0.00           H  
HETATM   77  H27 UNL     1      -1.689  -0.065   1.211  1.00  0.00           H  
HETATM   78  H28 UNL     1      -3.912  -2.230   1.071  1.00  0.00           H  
HETATM   79  H29 UNL     1      -5.663  -0.232  -0.522  1.00  0.00           H  
HETATM   80  H30 UNL     1      -5.350  -1.890  -1.045  1.00  0.00           H  
HETATM   81  H31 UNL     1      -7.224   0.252   1.304  1.00  0.00           H  
HETATM   82  H32 UNL     1      -9.087  -0.564   2.720  1.00  0.00           H  
HETATM   83  H33 UNL     1      -9.518  -2.977   2.958  1.00  0.00           H  
HETATM   84  H34 UNL     1      -8.054  -4.543   1.761  1.00  0.00           H  
HETATM   85  H35 UNL     1      -6.174  -3.712   0.342  1.00  0.00           H  
HETATM   86  H36 UNL     1      -4.182  -0.666   2.778  1.00  0.00           H  
HETATM   87  H37 UNL     1      -4.978   3.732   3.744  1.00  0.00           H  
HETATM   88  H38 UNL     1      -5.782   3.558   2.173  1.00  0.00           H  
HETATM   89  H39 UNL     1      -2.344   2.278   1.760  1.00  0.00           H  
HETATM   90  H40 UNL     1      -1.366   6.123   0.190  1.00  0.00           H  
HETATM   91  H41 UNL     1       3.053  -1.219   1.006  1.00  0.00           H  
HETATM   92  H42 UNL     1       0.763   0.603   1.116  1.00  0.00           H  
HETATM   93  H43 UNL     1       0.524  -0.799   2.293  1.00  0.00           H  
HETATM   94  H44 UNL     1       2.021   0.169   2.366  1.00  0.00           H  
HETATM   95  H45 UNL     1       1.863  -3.025   1.807  1.00  0.00           H  
HETATM   96  H46 UNL     1       0.317  -2.605   0.976  1.00  0.00           H  
HETATM   97  H47 UNL     1       1.723  -3.219   0.061  1.00  0.00           H  
HETATM   98  H48 UNL     1       4.562   0.955   1.426  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4   54
CONECT    3   55   56   57
CONECT    4    5    5   50
CONECT    5    6
CONECT    6    7   49   49
CONECT    7    8   58   59
CONECT    8    9   10
CONECT    9   60   61   62
CONECT   10   11   11   12
CONECT   12   13   63
CONECT   13   14   46   64
CONECT   14   15   15   16
CONECT   16   17   65
CONECT   17   18   25   66
CONECT   18   19   67   68
CONECT   19   20   20   24
CONECT   20   21   69
CONECT   21   22   22   70
CONECT   22   23   71
CONECT   23   24   24   72
CONECT   24   73
CONECT   25   26   74   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   36   78
CONECT   29   30   79   80
CONECT   30   31   31   35
CONECT   31   32   81
CONECT   32   33   33   82
CONECT   33   34   83
CONECT   34   35   35   84
CONECT   35   85
CONECT   36   37   86
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41   87   88
CONECT   41   42   42   45
CONECT   42   43   89
CONECT   43   44   44
CONECT   44   45   90
CONECT   46   47   48   91
CONECT   47   92   93   94
CONECT   48   95   96   97
CONECT   49   50   98
END
Download

SMILES for HMDB0014646 (Ritonavir)

CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
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INCHI for HMDB0014646 (Ritonavir)

InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NorvirKegg
Abbott 84538HMDB
538, ABTHMDB
ABT-538HMDB
ABT 538HMDB
Chemical FormulaC37H48N6O5S2
Average Molecular Weight720.944
Monoisotopic Molecular Weight720.312760056
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate
Traditional Nameritonavir
CAS Registry Number155213-67-5
SMILES
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChI KeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • N-carbamoyl-alpha-amino acid or derivatives
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Carbamic acid ester
  • Thiazole
  • Carboxamide group
  • Urea
  • Carbonic acid derivative
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0013 g/LNot Available
LogP3.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP4.24ALOGPS
logP5.22ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area145.78 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity194.59 m³·mol⁻¹ChemAxon
Polarizability77.4 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+252.36430932474
DeepCCS[M-H]-250.53930932474
DeepCCS[M-2H]-284.3330932474
DeepCCS[M+Na]+258.10530932474
AllCCS[M+H]+267.132859911
AllCCS[M+H-H2O]+266.432859911
AllCCS[M+NH4]+267.632859911
AllCCS[M+Na]+267.832859911
AllCCS[M-H]-246.132859911
AllCCS[M+Na-2H]-250.532859911
AllCCS[M+HCOO]-255.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RitonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C16033.9Standard polar33892256
RitonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C14024.1Standard non polar33892256
RitonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C15343.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ritonavir,2TMS,isomer #1CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)[Si](C)(C)C)=CS15214.2Semi standard non polar33892256
Ritonavir,2TMS,isomer #1CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)[Si](C)(C)C)=CS14234.1Standard non polar33892256
Ritonavir,2TMS,isomer #1CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)[Si](C)(C)C)=CS16830.0Standard polar33892256
Ritonavir,2TMS,isomer #2CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS15335.9Semi standard non polar33892256
Ritonavir,2TMS,isomer #2CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS14337.8Standard non polar33892256
Ritonavir,2TMS,isomer #2CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS16955.5Standard polar33892256
Ritonavir,2TMS,isomer #3CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS15315.1Semi standard non polar33892256
Ritonavir,2TMS,isomer #3CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS14324.9Standard non polar33892256
Ritonavir,2TMS,isomer #3CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS16936.2Standard polar33892256
Ritonavir,2TMS,isomer #4CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS15166.2Semi standard non polar33892256
Ritonavir,2TMS,isomer #4CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS14377.7Standard non polar33892256
Ritonavir,2TMS,isomer #4CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS16966.6Standard polar33892256
Ritonavir,2TMS,isomer #5CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS15106.8Semi standard non polar33892256
Ritonavir,2TMS,isomer #5CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS14362.3Standard non polar33892256
Ritonavir,2TMS,isomer #5CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS16927.1Standard polar33892256
Ritonavir,2TMS,isomer #6CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)[Si](C)(C)C)C(C)C)=CS15237.1Semi standard non polar33892256
Ritonavir,2TMS,isomer #6CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)[Si](C)(C)C)C(C)C)=CS14451.6Standard non polar33892256
Ritonavir,2TMS,isomer #6CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)[Si](C)(C)C)C(C)C)=CS17046.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mp-8670529100-3954882109d6e535e5912017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir LC-ESI-qTof , Positive-QTOFsplash10-0006-0000040900-e9dc614463601a1c3dd22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 50V, Positive-QTOFsplash10-0002-0920000000-fb7e9eec3c4517a4ccfd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 35V, Negative-QTOFsplash10-0r0r-0000209000-f8dc66aebfcb8d1ee7822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 50V, Positive-QTOFsplash10-0005-0920000000-c12cee7c411b890702362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-00di-0010000900-3ae7e7ad9d57c22d39322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 30V, Positive-QTOFsplash10-00kb-0290000000-6a3201b00601db4afaa02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-0002-0090100100-4cc1c98991c6a5a6480b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-00di-0010000900-452a2165cb00b246b72f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-0002-0090100100-c780572b42bde0af761c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 35V, Positive-QTOFsplash10-00r2-0890300200-f59b087405b85f1cbc702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-014j-0690000000-5e0ee9913c1179bd89cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-014j-0790000000-e670b81ff961dafdfef12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 30V, Positive-QTOFsplash10-00kb-0190000000-1d9d5de9325419431bdd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-014j-0690000000-087c73e8813347d6d3092021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-0fk9-0920411700-c3a50f415656af90e59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-00dl-0920200000-79927271b2c0e85fc1c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-0006-3920000000-99a4f5a7ce28f04a27162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Negative-QTOFsplash10-0uxr-3910025300-6c62c0d75b7173f916462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Negative-QTOFsplash10-0udi-5932147200-a639a1bd59a42a4457592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 40V, Negative-QTOFsplash10-000i-9000000000-4825afefb6430d347a1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Negative-QTOFsplash10-02t9-1453012900-64ecb833a96b77ff28e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Negative-QTOFsplash10-000f-9205513200-af07698041b04b491aa12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 40V, Negative-QTOFsplash10-06uu-4900002000-6dededfdad35042e50022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-00xr-0790100200-ff28547a81851ed152692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-006x-1910000000-7d5614dc0ce74add538a2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00503 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00503 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00503
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID347980
KEGG Compound IDC07240
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRitonavir
METLIN IDNot Available
PubChem Compound392622
PDB IDNot Available
ChEBI ID45409
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 16 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Cytochrome P450 2B6
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Tanabe M, Hashimoto M, Ono H: Imidazoline I(1) receptor-mediated reduction of muscle rigidity in the reserpine-treated murine model of Parkinson's disease. Eur J Pharmacol. 2008 Jul 28;589(1-3):102-5. doi: 10.1016/j.ejphar.2008.06.013. Epub 2008 Jun 7. [PubMed:18602099 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
7. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. Cytochrome P450 3A7
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
9. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
10. Cytochrome P450 2C8
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Walsky RL, Gaman EA, Obach RS: Examination of 209 drugs for inhibition of cytochrome P450 2C8. J Clin Pharmacol. 2005 Jan;45(1):68-78. [PubMed:15601807 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details
1. Solute carrier organic anion transporter family member 1B1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Tirona RG, Leake BF, Wolkoff AW, Kim RB: Human organic anion transporting polypeptide-C (SLC21A6) is a major determinant of rifampin-mediated pregnane X receptor activation. J Pharmacol Exp Ther. 2003 Jan;304(1):223-8. [PubMed:12490595 ]
Enzyme Details
2. Canalicular multispecific organic anion transporter 1
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Dussault I, Lin M, Hollister K, Wang EH, Synold TW, Forman BM: Peptide mimetic HIV protease inhibitors are ligands for the orphan receptor SXR. J Biol Chem. 2001 Sep 7;276(36):33309-12. Epub 2001 Jul 20. [PubMed:11466304 ]
  2. Huisman MT, Smit JW, Crommentuyn KM, Zelcer N, Wiltshire HR, Beijnen JH, Schinkel AH: Multidrug resistance protein 2 (MRP2) transports HIV protease inhibitors, and transport can be enhanced by other drugs. AIDS. 2002 Nov 22;16(17):2295-301. [PubMed:12441801 ]
Enzyme Details
3. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Perloff MD, Von Moltke LL, Marchand JE, Greenblatt DJ: Ritonavir induces P-glycoprotein expression, multidrug resistance-associated protein (MRP1) expression, and drug transporter-mediated activity in a human intestinal cell line. J Pharm Sci. 2001 Nov;90(11):1829-37. [PubMed:11745741 ]
  2. Olson DP, Scadden DT, D'Aquila RT, De Pasquale MP: The protease inhibitor ritonavir inhibits the functional activity of the multidrug resistance related-protein 1 (MRP-1). AIDS. 2002 Sep 6;16(13):1743-7. [PubMed:12218384 ]
Enzyme Details
4. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Perloff MD, Von Moltke LL, Marchand JE, Greenblatt DJ: Ritonavir induces P-glycoprotein expression, multidrug resistance-associated protein (MRP1) expression, and drug transporter-mediated activity in a human intestinal cell line. J Pharm Sci. 2001 Nov;90(11):1829-37. [PubMed:11745741 ]
  2. Choo EF, Leake B, Wandel C, Imamura H, Wood AJ, Wilkinson GR, Kim RB: Pharmacological inhibition of P-glycoprotein transport enhances the distribution of HIV-1 protease inhibitors into brain and testes. Drug Metab Dispos. 2000 Jun;28(6):655-60. [PubMed:10820137 ]
  3. Kumar S, Kwei GY, Poon GK, Iliff SA, Wang Y, Chen Q, Franklin RB, Didolkar V, Wang RW, Yamazaki M, Chiu SH, Lin JH, Pearson PG, Baillie TA: Pharmacokinetics and interactions of a novel antagonist of chemokine receptor 5 (CCR5) with ritonavir in rats and monkeys: role of CYP3A and P-glycoprotein. J Pharmacol Exp Ther. 2003 Mar;304(3):1161-71. [PubMed:12604693 ]
  4. Schwab D, Fischer H, Tabatabaei A, Poli S, Huwyler J: Comparison of in vitro P-glycoprotein screening assays: recommendations for their use in drug discovery. J Med Chem. 2003 Apr 24;46(9):1716-25. [PubMed:12699389 ]
  5. Yamazaki M, Neway WE, Ohe T, Chen I, Rowe JF, Hochman JH, Chiba M, Lin JH: In vitro substrate identification studies for p-glycoprotein-mediated transport: species difference and predictability of in vivo results. J Pharmacol Exp Ther. 2001 Mar;296(3):723-35. [PubMed:11181899 ]
  6. Huisman MT, Smit JW, Wiltshire HR, Hoetelmans RM, Beijnen JH, Schinkel AH: P-glycoprotein limits oral availability, brain, and fetal penetration of saquinavir even with high doses of ritonavir. Mol Pharmacol. 2001 Apr;59(4):806-13. [PubMed:11259625 ]
  7. Troutman MD, Thakker DR: Novel experimental parameters to quantify the modulation of absorptive and secretory transport of compounds by P-glycoprotein in cell culture models of intestinal epithelium. Pharm Res. 2003 Aug;20(8):1210-24. [PubMed:12948019 ]
  8. Adachi Y, Suzuki H, Sugiyama Y: Comparative studies on in vitro methods for evaluating in vivo function of MDR1 P-glycoprotein. Pharm Res. 2001 Dec;18(12):1660-8. [PubMed:11785684 ]
Enzyme Details
5. ATP-binding cassette sub-family G member 2
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5
References
  1. Gupta A, Zhang Y, Unadkat JD, Mao Q: HIV protease inhibitors are inhibitors but not substrates of the human breast cancer resistance protein (BCRP/ABCG2). J Pharmacol Exp Ther. 2004 Jul;310(1):334-41. Epub 2004 Mar 8. [PubMed:15007102 ]
Enzyme Details
6. Solute carrier organic anion transporter family member 1A2
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:
SLCO1A2
Uniprot ID:
P46721
Molecular weight:
74144.1
References
  1. Cvetkovic M, Leake B, Fromm MF, Wilkinson GR, Kim RB: OATP and P-glycoprotein transporters mediate the cellular uptake and excretion of fexofenadine. Drug Metab Dispos. 1999 Aug;27(8):866-71. [PubMed:10421612 ]

Only showing the first 10 proteins. There are 16 proteins in total.

Show all enzymes and transporters