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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6)transporters (6) Show 12 proteins XML

enzymes (6)transporters (6) Show 12 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:35 UTC

HMDB ID

HMDB0014369

Secondary Accession Numbers

HMDB14369

Metabolite Identification

Common Name

Indinavir

Description

Indinavir, also known as compound J or indinavir sulfate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Indinavir is a very strong basic compound (based on its pKa). This enhances its solubility and oral bioavailability, making it easier for users to intake.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

224
  Mrv0541 02231214322D          

 45 49  0  0  1  0            999 V2000
    6.2816   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961    0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    0.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2544   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8597   -0.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9598    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5491   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9321    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
 20  2  1  6  0  0  0
  3 19  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
 18  7  1  6  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 38  1  0  0  0  0
  9 45  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 29 35  1  0  0  0  0
 30 39  2  0  0  0  0
 30 40  1  0  0  0  0
 31 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 41 45  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0014369
     RDKit          3D
Indinavir
 92 96  0  0  0  0  0  0  0  0999 V2000
   -3.0175   -5.4490   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -5.0340    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -5.6449    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834   -5.6327    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -3.6031    0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -2.7159   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -3.1792   -1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.2232   -0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6262   -0.9358   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.4302   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273    0.6505   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    2.0366   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    3.0237   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    4.3221   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    4.6545   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    3.6852   -2.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    2.4062   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9112   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.1518   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.4688   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2737   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.5152    0.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5212    1.1960    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.3058    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    2.8758    0.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5252    3.7013    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.9713    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    2.4562    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    1.7692    2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    1.5750    3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.0715    4.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8489    0.7287   -0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.2209   -1.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7731    1.0221   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    1.1869   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4513   -1.5023    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.6214   -0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3208   -2.1712   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -6.4131   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3521    0.5662   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.3752    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6823    3.1421    3.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2527   -0.0928   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.6190   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    1.8913   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.5349   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -1.0675    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9218   -1.0290    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -2.2261   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.5831    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
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 43 90  1  0
 44 91  1  6
 45 92  1  0
M  END

224
  Mrv0541 02231214322D          

 45 49  0  0  1  0            999 V2000
    6.2816   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961    0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    0.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15  1  1  1  0  0  0
 20  2  1  6  0  0  0
  3 19  2  0  0  0  0
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 18  7  1  6  0  0  0
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 41 45  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014369

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

> <INCHI_KEY>
CBVCZFGXHXORBI-PXQQMZJSSA-N

> <FORMULA>
C36H47N5O4

> <MOLECULAR_WEIGHT>
613.7895

> <EXACT_MASS>
613.362805017

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.62769746136816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.809930858

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.211853983957067

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.191398216294694

> <JCHEM_PKA_STRONGEST_BASIC>
7.370810719431644

> <JCHEM_POLAR_SURFACE_AREA>
118.02999999999999

> <JCHEM_REFRACTIVITY>
175.8940999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indinavir

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014369
     RDKit          3D
Indinavir
 92 96  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 224                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.726  -0.318   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.644  -2.510   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.696   3.245   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.219  -0.635   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      14.739   0.318   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      16.796  -1.975   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.683   0.193   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      18.232   2.417   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      17.897  -7.195   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.246   0.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.275  -0.511   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.261  -1.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.711   1.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.289  -2.292   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.204   1.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.176   2.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.669   1.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.205  -1.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.725   2.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.104  -2.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.825  -3.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.205  -3.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.748  -1.740   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.190   0.511   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.640   3.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.748  -3.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.260   1.270   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.347  -4.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414  -0.970   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.118   4.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414  -4.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.114   0.242   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.407   2.299   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.289   0.124   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.080  -1.740   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -3.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.840  -4.903   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.375  -5.731   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.090   5.731   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.625   4.903   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.361  -6.366   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.568   7.195   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.104   6.366   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.075   7.513   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.390  -7.513   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   20                                                            
CONECT    3   19                                                            
CONECT    4   24                                                            
CONECT    5   10   12   13                                                  
CONECT    6   11   14   21                                                  
CONECT    7   18   24                                                       
CONECT    8   19   27                                                       
CONECT    9   38   45                                                       
CONECT   10    5   11   19                                                  
CONECT   11    6   10                                                       
CONECT   12    5   14                                                       
CONECT   13    5   15                                                       
CONECT   14    6   12                                                       
CONECT   15    1   13   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   24   25                                                  
CONECT   18    7   20   23                                                  
CONECT   19    3    8   10                                                  
CONECT   20    2   18   22                                                  
CONECT   21    6   28                                                       
CONECT   22   20   26                                                       
CONECT   23   18   26   29                                                  
CONECT   24    4    7   17                                                  
CONECT   25   17   30                                                       
CONECT   26   22   23   31                                                  
CONECT   27    8   32   33   34                                             
CONECT   28   21   37   38                                                  
CONECT   29   23   35                                                       
CONECT   30   25   39   40                                                  
CONECT   31   26   36                                                       
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35   29   36                                                       
CONECT   36   31   35                                                       
CONECT   37   28   41                                                       
CONECT   38    9   28                                                       
CONECT   39   30   42                                                       
CONECT   40   30   43                                                       
CONECT   41   37   45                                                       
CONECT   42   39   44                                                       
CONECT   43   40   44                                                       
CONECT   44   42   43                                                       
CONECT   45    9   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0014369
HETATM    1  C1  UNL     1      -3.018  -5.449  -1.263  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.878  -5.034   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.618  -5.645   0.739  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.083  -5.633   0.904  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.925  -3.603   0.304  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.035  -2.716  -0.330  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.134  -3.179  -1.055  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.172  -1.223  -0.137  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.626  -0.936  -0.450  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.902   0.430  -0.771  1.00  0.00           N  
HETATM   11  C8  UNL     1      -5.327   0.650  -0.919  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.689   2.037  -1.246  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.811   3.024  -0.277  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.167   4.322  -0.631  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.404   4.655  -1.948  1.00  0.00           C  
HETATM   16  N3  UNL     1      -6.281   3.685  -2.870  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.933   2.406  -2.539  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.187   0.911  -1.909  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.926   0.152  -2.118  1.00  0.00           C  
HETATM   20  N4  UNL     1      -1.344  -0.469  -0.981  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.256   0.274  -0.385  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.624   1.515   0.303  1.00  0.00           C  
HETATM   23  O2  UNL     1      -1.521   1.196   1.366  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.462   2.306   0.936  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.546   2.876   0.114  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.525   3.701   0.938  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.226   2.971   1.997  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.507   2.456   1.761  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.187   1.769   2.731  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.608   1.575   3.969  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.330   2.072   4.251  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.670   2.758   3.256  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.256   1.897  -0.700  1.00  0.00           C  
HETATM   34  O3  UNL     1       2.344   2.134  -1.964  1.00  0.00           O  
HETATM   35  N5  UNL     1       2.849   0.729  -0.216  1.00  0.00           N  
HETATM   36  C28 UNL     1       3.550  -0.221  -1.060  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.016   0.124  -0.938  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.773   1.022  -1.675  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.121   1.187  -1.393  1.00  0.00           C  
HETATM   40  C32 UNL     1       7.650   0.430  -0.370  1.00  0.00           C  
HETATM   41  C33 UNL     1       6.871  -0.463   0.355  1.00  0.00           C  
HETATM   42  C34 UNL     1       5.522  -0.629   0.073  1.00  0.00           C  
HETATM   43  C35 UNL     1       4.451  -1.502   0.674  1.00  0.00           C  
HETATM   44  C36 UNL     1       3.544  -1.621  -0.559  1.00  0.00           C  
HETATM   45  O4  UNL     1       2.321  -2.171  -0.288  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.583  -6.413  -1.304  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.026  -5.677  -1.737  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.602  -4.703  -1.850  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.775  -4.917   0.674  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.335  -6.521   0.129  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.773  -5.967   1.797  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.943  -5.701   0.215  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.365  -4.997   1.766  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.866  -6.658   1.254  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.680  -3.179   0.914  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.059  -1.013   0.966  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.891  -1.557  -1.332  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.283  -1.265   0.381  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.869   0.331   0.019  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.763  -0.015  -1.703  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.619   2.721   0.737  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.255   5.064   0.144  1.00  0.00           H  
HETATM   63  H18 UNL     1      -6.684   5.670  -2.234  1.00  0.00           H  
HETATM   64  H19 UNL     1      -5.879   1.742  -3.393  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.837   0.715  -2.813  1.00  0.00           H  
HETATM   66  H21 UNL     1      -3.049   2.015  -1.921  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.133  -0.673  -2.863  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.176   0.822  -2.601  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.352   0.566  -1.298  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.365  -0.375   0.215  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.242   2.209  -0.345  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.032   0.811   2.112  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.887   1.609   1.751  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.001   3.114   1.611  1.00  0.00           H  
HETATM   75  H30 UNL     1       1.044   3.668  -0.546  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.033   4.597   1.374  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.294   4.064   0.204  1.00  0.00           H  
HETATM   78  H33 UNL     1       4.965   2.611   0.780  1.00  0.00           H  
HETATM   79  H34 UNL     1       6.181   1.389   2.495  1.00  0.00           H  
HETATM   80  H35 UNL     1       5.146   1.032   4.736  1.00  0.00           H  
HETATM   81  H36 UNL     1       2.907   1.903   5.229  1.00  0.00           H  
HETATM   82  H37 UNL     1       1.682   3.142   3.473  1.00  0.00           H  
HETATM   83  H38 UNL     1       2.785   0.492   0.794  1.00  0.00           H  
HETATM   84  H39 UNL     1       3.253  -0.093  -2.133  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.376   1.619  -2.476  1.00  0.00           H  
HETATM   86  H41 UNL     1       7.715   1.891  -1.975  1.00  0.00           H  
HETATM   87  H42 UNL     1       8.691   0.535  -0.128  1.00  0.00           H  
HETATM   88  H43 UNL     1       7.283  -1.068   1.167  1.00  0.00           H  
HETATM   89  H44 UNL     1       4.827  -2.470   1.011  1.00  0.00           H  
HETATM   90  H45 UNL     1       3.922  -1.029   1.498  1.00  0.00           H  
HETATM   91  H46 UNL     1       4.135  -2.226  -1.292  1.00  0.00           H  
HETATM   92  H47 UNL     1       2.403  -2.583   0.633  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4    5
CONECT    3   49   50   51
CONECT    4   52   53   54
CONECT    5    6   55
CONECT    6    7    7    8
CONECT    8    9   20   56
CONECT    9   10   57   58
CONECT   10   11   18
CONECT   11   12   59   60
CONECT   12   13   13   17
CONECT   13   14   61
CONECT   14   15   15   62
CONECT   15   16   63
CONECT   16   17   17
CONECT   17   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21
CONECT   21   22   69   70
CONECT   22   23   24   71
CONECT   23   72
CONECT   24   25   73   74
CONECT   25   26   33   75
CONECT   26   27   76   77
CONECT   27   28   28   32
CONECT   28   29   78
CONECT   29   30   30   79
CONECT   30   31   80
CONECT   31   32   32   81
CONECT   32   82
CONECT   33   34   34   35
CONECT   35   36   83
CONECT   36   37   44   84
CONECT   37   38   38   42
CONECT   38   39   85
CONECT   39   40   40   86
CONECT   40   41   87
CONECT   41   42   42   88
CONECT   42   43
CONECT   43   44   89   90
CONECT   44   45   91
CONECT   45   92
END

HMDB0014369
     RDKit          3D
Indinavir
 92 96  0  0  0  0  0  0  0  0999 V2000
   -3.0175   -5.4490   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -5.0340    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -5.6449    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834   -5.6327    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -3.6031    0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -2.7159   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -3.1792   -1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.2232   -0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6262   -0.9358   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.4302   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273    0.6505   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    2.0366   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    3.0237   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    4.3221   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    4.6545   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    3.6852   -2.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    2.4062   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9112   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.1518   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.4688   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2737   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.5152    0.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5212    1.1960    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.3058    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    2.8758    0.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5252    3.7013    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.9713    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    2.4562    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    1.7692    2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    1.5750    3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.0715    4.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.7584    3.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.8969   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.1338   -1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    0.7287   -0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.2209   -1.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0157    0.1239   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    1.0221   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    1.1869   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.4297   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -0.4635    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -0.6285    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.5023    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.6214   -0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3208   -2.1712   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -6.4131   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -5.6774   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -4.7033   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -4.9168    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -6.5207    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -5.9675    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -5.7014    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -4.9970    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -6.6577    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -3.1789    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -1.0135    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   -1.5572   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -1.2649    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    0.3310    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631   -0.0145   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    2.7208    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2551    5.0643    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841    5.6698   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.7419   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    0.7149   -2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    2.0146   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.6729   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.8216   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.5662   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.3752    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.2094   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.8107    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.6087    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    3.1141    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    3.6681   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    4.5966    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    4.0644    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.6113    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.3890    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463    1.0320    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    1.9032    5.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    3.1421    3.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.4916    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.0928   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.6190   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    1.8913   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.5349   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -1.0675    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -2.4698    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -1.0290    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -2.2261   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.5831    0.6325 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 20  8  1  0
 32 27  1  0
 44 36  1  0
 17 12  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  8 56  1  1
  9 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
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 22 71  1  6
 23 72  1  0
 24 73  1  0
 24 74  1  0
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 32 82  1  0
 35 83  1  0
 36 84  1  6
 38 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  6
 45 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide	ChEBI
Compound J	HMDB
Indinavir sulfate	HMDB
Indinavir sulphate	HMDB
Sulfate, indinavir	HMDB
Crixivan	HMDB
Indinavir, sulfate (1:1)	HMDB

Chemical Formula

C₃₆H₄₇N₅O₄

Average Molecular Weight

613.7895

Monoisotopic Molecular Weight

613.362805017

IUPAC Name

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Traditional Name

indinavir

CAS Registry Number

150378-17-9

SMILES

CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

InChI Identifier

InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

InChI Key

CBVCZFGXHXORBI-PXQQMZJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Indane
Piperazine-2-carboxamide
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Fatty amide
N-acyl-amine
Piperazine
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
1,2-aminoalcohol
Carboxamide group
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Organic oxide
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid diamide (CHEBI:44032 )
N-(2-hydroxyethyl)piperazine (CHEBI:44032 )
piperazinecarboxamide (CHEBI:44032 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014369)
Membrane (HMDB: HMDB0014369)

Source

Exogenous

Exogenous (HMDB: HMDB0014369)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167.5 - 168 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.048 g/L	Not Available
LogP	2.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.89 m³·mol⁻¹	ChemAxon
Polarizability	68.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	238.741	31661259
DarkChem	[M-H]-	232.191	31661259
DeepCCS	[M-2H]-	269.605	30932474
DeepCCS	[M+Na]+	243.491	30932474
AllCCS	[M+H]+	247.9	32859911
AllCCS	[M+H-H2O]+	247.0	32859911
AllCCS	[M+NH4]+	248.7	32859911
AllCCS	[M+Na]+	249.0	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	230.7	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.54 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1146 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	82.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1633.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	139.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	389.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	407.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	254.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	885.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	348.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1233.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	166.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	301.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	30.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indinavir	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12	4754.2	Standard polar	33892256
Indinavir	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12	3204.0	Standard non polar	33892256
Indinavir	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12	4900.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indinavir,1TMS,isomer #1	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C	4673.2	Semi standard non polar	33892256
Indinavir,1TMS,isomer #2	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C	4660.0	Semi standard non polar	33892256
Indinavir,1TMS,isomer #3	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C	4662.6	Semi standard non polar	33892256
Indinavir,1TMS,isomer #4	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C	4486.8	Semi standard non polar	33892256
Indinavir,2TMS,isomer #1	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4625.3	Semi standard non polar	33892256
Indinavir,2TMS,isomer #2	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C)[Si](C)(C)C	4655.9	Semi standard non polar	33892256
Indinavir,2TMS,isomer #3	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C	4470.8	Semi standard non polar	33892256
Indinavir,2TMS,isomer #4	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4618.8	Semi standard non polar	33892256
Indinavir,2TMS,isomer #5	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4498.3	Semi standard non polar	33892256
Indinavir,2TMS,isomer #6	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)[Si](C)(C)C	4478.2	Semi standard non polar	33892256
Indinavir,3TMS,isomer #1	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4619.2	Semi standard non polar	33892256
Indinavir,3TMS,isomer #1	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4041.6	Standard non polar	33892256
Indinavir,3TMS,isomer #1	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5645.2	Standard polar	33892256
Indinavir,3TMS,isomer #2	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4492.4	Semi standard non polar	33892256
Indinavir,3TMS,isomer #2	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3903.2	Standard non polar	33892256
Indinavir,3TMS,isomer #2	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5622.0	Standard polar	33892256
Indinavir,3TMS,isomer #3	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4498.5	Semi standard non polar	33892256
Indinavir,3TMS,isomer #3	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4043.7	Standard non polar	33892256
Indinavir,3TMS,isomer #3	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5608.4	Standard polar	33892256
Indinavir,3TMS,isomer #4	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4493.8	Semi standard non polar	33892256
Indinavir,3TMS,isomer #4	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4052.8	Standard non polar	33892256
Indinavir,3TMS,isomer #4	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5636.6	Standard polar	33892256
Indinavir,1TBDMS,isomer #1	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C(C)(C)C	4868.6	Semi standard non polar	33892256
Indinavir,1TBDMS,isomer #2	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C	4863.4	Semi standard non polar	33892256
Indinavir,1TBDMS,isomer #3	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C	4873.2	Semi standard non polar	33892256
Indinavir,1TBDMS,isomer #4	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C	4686.3	Semi standard non polar	33892256
Indinavir,2TBDMS,isomer #1	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5004.0	Semi standard non polar	33892256
Indinavir,2TBDMS,isomer #2	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5062.0	Semi standard non polar	33892256
Indinavir,2TBDMS,isomer #3	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4864.1	Semi standard non polar	33892256
Indinavir,2TBDMS,isomer #4	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5020.3	Semi standard non polar	33892256
Indinavir,2TBDMS,isomer #5	CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4880.8	Semi standard non polar	33892256
Indinavir,2TBDMS,isomer #6	CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4896.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1211090000-aee08bb3c9ef87a0acf4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (1 TMS) - 70eV, Positive	splash10-000i-3211092000-36b8e404b5cfe0ac046b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indinavir GC-MS ("Indinavir,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 60V, Negative-QTOF	splash10-00kf-5900000000-0ccde61bfe633bf9451a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 60V, Positive-QTOF	splash10-0002-9300000000-b8a90d62e5fed6f010ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 75V, Positive-QTOF	splash10-0002-9200000000-27e0f7f91790fbd4fba9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 45V, Negative-QTOF	splash10-004l-3950000000-0da0cd39287fa3f11e46	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 75V, Negative-QTOF	splash10-014l-8900000000-2222fc0b57bf628a03cf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 35V, Negative-QTOF	splash10-03di-0000109000-58ad472b2914d6e755ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 90V, Positive-QTOF	splash10-0002-9200000000-ce36907c20d23c96c415	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 90V, Negative-QTOF	splash10-014l-9600000000-81e67c4b27f0ec9d70f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 30V, Positive-QTOF	splash10-00di-0213900000-a6efc60b906ca1c12d1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 45V, Positive-QTOF	splash10-0002-9410100000-c905e03c6f9b929c5f7b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 15V, Positive-QTOF	splash10-03di-0000109000-1232ce30958e8ec76485	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 35V, Positive-QTOF	splash10-03di-0011739000-d99e4e3b567e9ebd21d1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 45V, Positive-QTOF	splash10-004l-3950000000-e8ddc2d6e01d42b3005a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 15V, Negative-QTOF	splash10-03di-0000219000-d790b02b06a38e0bd502	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 30V, Negative-QTOF	splash10-004i-0290200000-a45f58b59fdb09039264	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indinavir 60V, Positive-QTOF	splash10-00kf-5900000000-a2901f5541de67cf346d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 10V, Positive-QTOF	splash10-0002-0000191000-769ef981dca95f303b4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 20V, Positive-QTOF	splash10-0002-0201790000-70d717f0a93dda0c5722	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 40V, Positive-QTOF	splash10-000j-1809500000-38c1220bd9037cd11991	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 10V, Negative-QTOF	splash10-03di-1010169000-5221ba3b3cbe578efdfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 20V, Negative-QTOF	splash10-024l-5150292000-e6d8250795737b1ed8d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 40V, Negative-QTOF	splash10-00di-9311000000-e977c5c7c05bce6c0fb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 10V, Positive-QTOF	splash10-03di-0200369000-adb46447701b0d6d8f7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 20V, Positive-QTOF	splash10-01qd-4915685000-bd025d6d8af5c6bee041	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indinavir 40V, Positive-QTOF	splash10-00l7-7924730000-19dfda4e7fb3754674ce	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00224	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00224	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00224

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4515036

KEGG Compound ID

C07051

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indinavir

METLIN ID

Not Available

PubChem Compound

5362440

PDB ID

MK1

ChEBI ID

44032

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 12 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

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 ]
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 ]
Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]

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

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

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 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

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 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

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 ]
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 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

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

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

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

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

Perloff MD, von Moltke LL, Fahey JM, Daily JP, Greenblatt DJ: Induction of P-glycoprotein expression by HIV protease inhibitors in cell culture. AIDS. 2000 Jun 16;14(9):1287-9. [PubMed:10894301 ]
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 ]
Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
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 ]
Kim RB, Fromm MF, Wandel C, Leake B, Wood AJ, Roden DM, Wilkinson GR: The drug transporter P-glycoprotein limits oral absorption and brain entry of HIV-1 protease inhibitors. J Clin Invest. 1998 Jan 15;101(2):289-94. [PubMed:9435299 ]
Hochman JH, Chiba M, Nishime J, Yamazaki M, Lin JH: Influence of P-glycoprotein on the transport and metabolism of indinavir in Caco-2 cells expressing cytochrome P-450 3A4. J Pharmacol Exp Ther. 2000 Jan;292(1):310-8. [PubMed:10604964 ]

Enzyme Details

5. Solute carrier family 22 member 1

General function:: Involved in ion transmembrane transporter activity
Specific function:: Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:: SLC22A1
Uniprot ID:: O15245
Molecular weight:: 61187.4

References

Zhang L, Gorset W, Washington CB, Blaschke TF, Kroetz DL, Giacomini KM: Interactions of HIV protease inhibitors with a human organic cation transporter in a mammalian expression system. Drug Metab Dispos. 2000 Mar;28(3):329-34. [PubMed:10681378 ]

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

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 12 proteins in total.

Show all enzymes and transporters

Showing metabocard for Indinavir (HMDB0014369)

MOL for HMDB0014369 (Indinavir)

3D MOL for HMDB0014369 (Indinavir)

3D SDF for HMDB0014369 (Indinavir)

3D-SDF for HMDB0014369 (Indinavir)

PDB for HMDB0014369 (Indinavir)

3D PDB for HMDB0014369 (Indinavir)

SMILES for HMDB0014369 (Indinavir)

INCHI for HMDB0014369 (Indinavir)

Structure for HMDB0014369 (Indinavir)

3D Structure for HMDB0014369 (Indinavir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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Transporters

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