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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8)transporters (5) Show 13 proteins XML

enzymes (8)transporters (5) Show 13 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

HMDB0014365

Secondary Accession Numbers

HMDB14365

Metabolite Identification

Common Name

Nelfinavir

Description

Nelfinavir, also known as viracept or 1UN, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Nelfinavir is a drug which is used in combination with other antiviral drugs in the treatment of hiv in both adults and children. Nelfinavir is a very strong basic compound (based on its pKa). An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties.

Structure

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

220
  Mrv0541 02231214312D          

 42 45  0  0  1  0            999 V2000
    3.7935    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5654   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
 20  3  1  6  0  0  0
  4 27  2  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
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  6 18  1  0  0  0  0
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  7 22  1  0  0  0  0
 21  8  1  6  0  0  0
  8 27  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
M  END

HMDB0014365
     RDKit          3D
Nelfinavir
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.7119   -1.6764    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -2.8083    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -4.0459    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601   -4.2408    2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -5.0648    2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -4.7968    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4385   -2.5317    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -1.2456    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.2349    1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.1157   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.1842   -1.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2795    0.5767   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    2.1880   -2.8129 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    3.4245   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9233    0.0938   -1.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2385   -0.6374   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0771    0.8143    4.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.2816    3.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.3965    1.9468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1651    0.2450    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.3670   -0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0867   -0.0715   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.7252   -2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.7419   -1.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298   -0.4737   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396   -1.3920   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.9504   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 83  1  0
 40 84  1  0
 40 85  1  0
M  END

220
  Mrv0541 02231214312D          

 42 45  0  0  1  0            999 V2000
    3.7935    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
 20  3  1  6  0  0  0
  4 27  2  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
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  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  6  0  0  0
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 31 36  2  0  0  0  0
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 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014365

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

> <INCHI_KEY>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

> <FORMULA>
C32H45N3O4S

> <MOLECULAR_WEIGHT>
567.782

> <EXACT_MASS>
567.313077633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80175119669938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.718828143297151

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.133902964318661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.317773751033906

> <JCHEM_PKA_STRONGEST_BASIC>
8.177132492136975

> <JCHEM_POLAR_SURFACE_AREA>
101.89999999999999

> <JCHEM_REFRACTIVITY>
162.67449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelfinavir

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014365
     RDKit          3D
Nelfinavir
 85 88  0  0  0  0  0  0  0  0999 V2000
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    1.5433    5.0949    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2718   -0.4799   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    1.7534   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4111   -0.4644    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.2858    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.4712    2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 31 72  1  6
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 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 220                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.081   0.574   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       9.748  -4.046   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.416   0.574   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081   2.114   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.082   7.505   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.416  -2.506   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      11.082  -6.356   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       9.748   2.114   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.083  -4.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.083  -2.506   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.750  -4.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.750  -1.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.460  -4.869   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.460  -1.682   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416  -4.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.855  -4.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.855  -2.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082  -1.736   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082  -4.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082  -0.196   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   0.574   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748  -7.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.415  -0.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.978  -5.792   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -7.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.519  -8.459   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415   2.885   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.415   4.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.748  -0.196   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.748   5.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.081   5.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.748  -1.736   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414   0.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.748   6.735   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.082   4.425   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.081   6.735   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414  -2.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080  -0.196   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.415   7.505   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.080  -1.736   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      15.074  -5.278   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      15.074  -1.274   0.000  0.00  0.00           H+0
CONECT    1   23   29                                                       
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   27                                                            
CONECT    5   34                                                            
CONECT    6   12   15   18                                                  
CONECT    7   19   22                                                       
CONECT    8   21   27                                                       
CONECT    9   10   11   13   41                                             
CONECT   10    9   12   14   42                                             
CONECT   11    9   15                                                       
CONECT   12    6   10                                                       
CONECT   13    9   16                                                       
CONECT   14   10   17                                                       
CONECT   15    6   11   19                                                  
CONECT   16   13   17                                                       
CONECT   17   14   16                                                       
CONECT   18    6   20                                                       
CONECT   19    2    7   15                                                  
CONECT   20    3   18   21                                                  
CONECT   21    8   20   23                                                  
CONECT   22    7   24   25   26                                             
CONECT   23    1   21                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27    4    8   28                                                  
CONECT   28   27   30   31                                                  
CONECT   29    1   32   33                                                  
CONECT   30   28   34   35                                                  
CONECT   31   28   36                                                       
CONECT   32   29   37                                                       
CONECT   33   29   38                                                       
CONECT   34    5   30   39                                                  
CONECT   35   30                                                            
CONECT   36   31   39                                                       
CONECT   37   32   40                                                       
CONECT   38   33   40                                                       
CONECT   39   34   36                                                       
CONECT   40   37   38                                                       
CONECT   41    9                                                            
CONECT   42   10                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0014365
HETATM    1  C1  UNL     1       5.712  -1.676   1.505  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.731  -2.808   1.646  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.132  -4.046   2.133  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.460  -4.241   2.477  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.209  -5.065   2.270  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.912  -4.797   1.911  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.502  -3.564   1.423  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.438  -2.532   1.284  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.022  -1.246   0.747  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.023  -0.235   1.483  1.00  0.00           O  
HETATM   11  N1  UNL     1       2.601  -1.116  -0.612  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.174   0.184  -1.132  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.279   0.577  -2.150  1.00  0.00           C  
HETATM   14  S1  UNL     1       2.874   2.188  -2.813  1.00  0.00           S  
HETATM   15  C11 UNL     1       3.119   3.424  -1.568  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.390   3.988  -1.479  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.597   4.945  -0.522  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.580   5.343   0.330  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.342   4.786   0.233  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.119   3.808  -0.738  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.923   0.094  -1.926  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.578   1.350  -2.446  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.238  -0.637  -1.414  1.00  0.00           C  
HETATM   24  N2  UNL     1      -1.018   0.088  -0.432  1.00  0.00           N  
HETATM   25  C19 UNL     1      -0.418   0.307   0.817  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.194   0.181   2.067  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.218   1.556   2.748  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.650   1.229   4.185  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.077   0.814   4.104  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.404  -0.282   3.168  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.560  -0.396   1.947  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.165   0.245   0.719  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.381  -0.367  -0.451  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.087  -0.072  -1.727  1.00  0.00           C  
HETATM   35  O4  UNL     1      -2.637   0.725  -2.561  1.00  0.00           O  
HETATM   36  N3  UNL     1      -4.312  -0.742  -1.970  1.00  0.00           N  
HETATM   37  C29 UNL     1      -5.030  -0.474  -3.189  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.240  -1.392  -3.222  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.581   0.950  -3.136  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.121  -0.594  -4.350  1.00  0.00           C  
HETATM   41  H1  UNL     1       6.726  -2.084   1.657  1.00  0.00           H  
HETATM   42  H2  UNL     1       5.683  -1.248   0.482  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.531  -0.915   2.296  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.799  -5.102   2.832  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.491  -6.043   2.648  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.148  -5.572   2.000  1.00  0.00           H  
HETATM   47  H7  UNL     1       1.480  -3.354   1.137  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.616  -1.971  -1.201  1.00  0.00           H  
HETATM   49  H9  UNL     1       2.183   0.947  -0.357  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.217  -0.201  -2.922  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.252   0.538  -1.628  1.00  0.00           H  
HETATM   52  H12 UNL     1       5.180   3.652  -2.164  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.570   5.396  -0.428  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.780   6.110   1.081  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.543   5.095   0.895  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.104   3.389  -0.777  1.00  0.00           H  
HETATM   57  H17 UNL     1       1.272  -0.480  -2.903  1.00  0.00           H  
HETATM   58  H18 UNL     1      -0.176   1.753  -1.946  1.00  0.00           H  
HETATM   59  H19 UNL     1      -0.943  -0.835  -2.267  1.00  0.00           H  
HETATM   60  H20 UNL     1       0.000  -1.644  -0.994  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.411  -0.464   0.899  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.145   1.286   0.783  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.650  -0.471   2.822  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.015   2.184   2.324  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.212   2.002   2.713  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.549   2.086   4.852  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.042   0.349   4.532  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.402   0.530   5.149  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.687   1.718   3.860  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.460  -0.168   2.846  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.390  -1.238   3.755  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.459  -1.477   1.719  1.00  0.00           H  
HETATM   73  H33 UNL     1      -4.245   0.023   0.610  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.935   1.323   0.730  1.00  0.00           H  
HETATM   75  H35 UNL     1      -2.384  -1.456  -0.278  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.684  -1.433  -1.248  1.00  0.00           H  
HETATM   77  H37 UNL     1      -7.052  -0.900  -3.788  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.592  -1.480  -2.155  1.00  0.00           H  
HETATM   79  H39 UNL     1      -5.984  -2.406  -3.555  1.00  0.00           H  
HETATM   80  H40 UNL     1      -6.270   1.016  -2.246  1.00  0.00           H  
HETATM   81  H41 UNL     1      -6.116   1.107  -4.080  1.00  0.00           H  
HETATM   82  H42 UNL     1      -4.723   1.635  -3.054  1.00  0.00           H  
HETATM   83  H43 UNL     1      -4.564  -1.053  -5.254  1.00  0.00           H  
HETATM   84  H44 UNL     1      -3.811   0.443  -4.677  1.00  0.00           H  
HETATM   85  H45 UNL     1      -3.175  -1.090  -4.058  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   48
CONECT   12   13   21   49
CONECT   13   14   50   51
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   54
CONECT   19   20   20   55
CONECT   20   56
CONECT   21   22   23   57
CONECT   22   58
CONECT   23   24   59   60
CONECT   24   25   33
CONECT   25   26   61   62
CONECT   26   27   31   63
CONECT   27   28   64   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   70   71
CONECT   31   32   72
CONECT   32   33   73   74
CONECT   33   34   75
CONECT   34   35   35   36
CONECT   36   37   76
CONECT   37   38   39   40
CONECT   38   77   78   79
CONECT   39   80   81   82
CONECT   40   83   84   85
END

HMDB0014365
     RDKit          3D
Nelfinavir
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.7119   -1.6764    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -2.8083    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -4.0459    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601   -4.2408    2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -5.0648    2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -4.7968    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024   -3.5636    1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.5317    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -1.2456    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.2349    1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.1157   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.1842   -1.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2795    0.5767   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    2.1880   -2.8129 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    3.4245   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    3.9877   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    4.9451   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    5.3432    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    4.7859    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    3.8082   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.0938   -1.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5783    1.3501   -2.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.6374   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.0884   -0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.3068    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.1807    2.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2175    1.5555    2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    1.2293    4.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.8143    4.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.2816    3.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.3965    1.9468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1651    0.2450    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.3670   -0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0867   -0.0715   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.7252   -2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.7419   -1.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298   -0.4737   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396   -1.3920   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.9504   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.5943   -4.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -2.0844    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -1.2484    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.9152    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989   -5.1023    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -6.0427    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -5.5715    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -3.3540    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -1.9712   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.9468   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -0.2014   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    0.5379   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    3.6524   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    5.3956   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    6.1098    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    5.0949    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.3894   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.4799   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    1.7534   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.8350   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6443   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -0.4644    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.2858    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.4712    2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    2.1844    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    2.0021    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    2.0863    4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    0.3493    4.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.5304    5.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.7180    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -0.1676    2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -1.2380    3.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -1.4770    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.0230    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.3225    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -1.4556   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.4329   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519   -0.8996   -3.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922   -1.4803   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   -2.4063   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    1.0156   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    1.1071   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    1.6353   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.0525   -5.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.4427   -4.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.0896   -4.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
  8  2  1  0
 20 15  1  0
 33 24  1  0
 31 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
 11 48  1  0
 12 49  1  1
 13 50  1  0
 13 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  6
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 33 75  1  1
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Viracept	Kegg
1UN	HMDB
AG1343	HMDB
NFV	HMDB
NLF	HMDB
Mesylate, nelfinavir	HMDB
Nelfinavir mesylate	HMDB
Roche brand OF nelfinavir mesylate	HMDB
Agouron brand OF nelfinavir mesylate	HMDB
Monomethane sulfonate, nelfinavir	HMDB
Nelfinavir monomethane sulfonate	HMDB
Sulfonate, nelfinavir monomethane	HMDB

Chemical Formula

C₃₂H₄₅N₃O₄S

Average Molecular Weight

567.782

Monoisotopic Molecular Weight

567.313077633

IUPAC Name

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

Traditional Name

nelfinavir

CAS Registry Number

159989-64-7

SMILES

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

InChI Identifier

InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

InChI Key

QAGYKUNXZHXKMR-HKWSIXNMSA-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
Alpha-amino acid
Tricarboxylic acid or derivatives
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Carbonyl group
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

gadolinium coordination entity (CHEBI:37333 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	349.84 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0019 g/L	Not Available
LogP	6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.72	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	101.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.67 m³·mol⁻¹	ChemAxon
Polarizability	63.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	229.289	31661259
DarkChem	[M-H]-	219.556	31661259
DeepCCS	[M-2H]-	266.347	30932474
DeepCCS	[M+Na]+	240.311	30932474
AllCCS	[M+H]+	236.0	32859911
AllCCS	[M+H-H2O]+	234.9	32859911
AllCCS	[M+NH4]+	237.0	32859911
AllCCS	[M+Na]+	237.3	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	219.9	32859911
AllCCS	[M+HCOO]-	222.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nelfinavir	[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C	4711.2	Standard polar	33892256
Nelfinavir	[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C	3743.2	Standard non polar	33892256
Nelfinavir	[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C	4687.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nelfinavir,1TMS,isomer #1	CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C	4363.8	Semi standard non polar	33892256
Nelfinavir,1TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	4413.7	Semi standard non polar	33892256
Nelfinavir,1TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[Si](C)(C)C	4264.6	Semi standard non polar	33892256
Nelfinavir,1TMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C	4313.5	Semi standard non polar	33892256
Nelfinavir,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C	4355.6	Semi standard non polar	33892256
Nelfinavir,2TMS,isomer #2	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4210.0	Semi standard non polar	33892256
Nelfinavir,2TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4263.6	Semi standard non polar	33892256
Nelfinavir,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[Si](C)(C)C	4242.4	Semi standard non polar	33892256
Nelfinavir,2TMS,isomer #5	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C	4323.8	Semi standard non polar	33892256
Nelfinavir,2TMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4230.6	Semi standard non polar	33892256
Nelfinavir,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4232.5	Semi standard non polar	33892256
Nelfinavir,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3888.2	Standard non polar	33892256
Nelfinavir,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5285.2	Standard polar	33892256
Nelfinavir,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4322.1	Semi standard non polar	33892256
Nelfinavir,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4105.9	Standard non polar	33892256
Nelfinavir,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5265.0	Standard polar	33892256
Nelfinavir,3TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4219.8	Semi standard non polar	33892256
Nelfinavir,3TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4040.2	Standard non polar	33892256
Nelfinavir,3TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5355.7	Standard polar	33892256
Nelfinavir,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4228.2	Semi standard non polar	33892256
Nelfinavir,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3993.8	Standard non polar	33892256
Nelfinavir,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5331.5	Standard polar	33892256
Nelfinavir,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4257.0	Semi standard non polar	33892256
Nelfinavir,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4003.6	Standard non polar	33892256
Nelfinavir,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5017.2	Standard polar	33892256
Nelfinavir,1TBDMS,isomer #1	CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C(C)(C)C	4584.4	Semi standard non polar	33892256
Nelfinavir,1TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	4637.7	Semi standard non polar	33892256
Nelfinavir,1TBDMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C	4509.4	Semi standard non polar	33892256
Nelfinavir,1TBDMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C	4551.7	Semi standard non polar	33892256
Nelfinavir,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C(C)(C)C	4740.4	Semi standard non polar	33892256
Nelfinavir,2TBDMS,isomer #2	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4619.6	Semi standard non polar	33892256
Nelfinavir,2TBDMS,isomer #3	CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4704.8	Semi standard non polar	33892256
Nelfinavir,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C	4655.4	Semi standard non polar	33892256
Nelfinavir,2TBDMS,isomer #5	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C	4740.4	Semi standard non polar	33892256
Nelfinavir,2TBDMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N([C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4677.1	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 - Nelfinavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-4920620000-3e97d75bc5482ebe0292	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (1 TMS) - 70eV, Positive	splash10-0kg9-8911174000-b5a95eb726f2120de44f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS ("Nelfinavir,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelfinavir GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nelfinavir 35V, Positive-QTOF	splash10-0159-0108790000-37fcb21172a9ab3929df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nelfinavir 35V, Negative-QTOF	splash10-066r-0500490000-2b60cc13f05a81cee051	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 10V, Positive-QTOF	splash10-0uxr-0200690000-77a23536b639a89f4cd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 20V, Positive-QTOF	splash10-05mt-0901820000-013b242385d051fde141	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 40V, Positive-QTOF	splash10-0a4i-2902300000-292089c6320aca2e4bf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 10V, Negative-QTOF	splash10-066r-1720190000-ff4bf8c8c081b81f42e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 20V, Negative-QTOF	splash10-0a4i-1900100000-c01f4e3e23817695f9f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 40V, Negative-QTOF	splash10-0a4i-3931000000-f277385d71a7ecbd185d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 10V, Positive-QTOF	splash10-014i-0000290000-808f2745b90a26e169ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 20V, Positive-QTOF	splash10-014i-0302980000-8e50db73432875fa39a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 40V, Positive-QTOF	splash10-0cdi-2902000000-b9e590ecbc4e167172f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 10V, Negative-QTOF	splash10-0aor-0200950000-d9742f312986b0024312	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 20V, Negative-QTOF	splash10-0a4i-0900000000-48e1526dd8ca736a1ffc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelfinavir 40V, Negative-QTOF	splash10-0a4i-2903000000-de4b527f793c0b85d54b	2021-09-22	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 DB00220	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00220	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00220

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57718

KEGG Compound ID

C07257

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nelfinavir

METLIN ID

Not Available

PubChem Compound

64143

PDB ID

1UN

ChEBI ID

7496

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

Kaldor SW, Kalish VJ, Davies JF 2nd, Shetty BV, Fritz JE, Appelt K, Burgess JA, Campanale KM, Chirgadze NY, Clawson DK, Dressman BA, Hatch SD, Khalil DA, Kosa MB, Lubbehusen PP, Muesing MA, Patick AK, Reich SH, Su KS, Tatlock JH: Viracept (nelfinavir mesylate, AG1343): a potent, orally bioavailable inhibitor of HIV-1 protease. J Med Chem. 1997 Nov 21;40(24):3979-85. [PubMed:9397180 ]

Only showing the first 10 proteins. There are 13 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 ]

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

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

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 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

Hesse LM, von Moltke LL, Shader RI, Greenblatt DJ: Ritonavir, efavirenz, and nelfinavir inhibit CYP2B6 activity in vitro: potential drug interactions with bupropion. Drug Metab Dispos. 2001 Feb;29(2):100-2. [PubMed:11159797 ]
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 ]
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 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

7. 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 ]

Enzyme Details

8. 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

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. 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 ]
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 ]
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 ]

Enzyme Details

3. 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

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

4. 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

5. 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 13 proteins in total.

Show all enzymes and transporters

Showing metabocard for Nelfinavir (HMDB0014365)

MOL for HMDB0014365 (Nelfinavir)

3D MOL for HMDB0014365 (Nelfinavir)

3D SDF for HMDB0014365 (Nelfinavir)

3D-SDF for HMDB0014365 (Nelfinavir)

PDB for HMDB0014365 (Nelfinavir)

3D PDB for HMDB0014365 (Nelfinavir)

SMILES for HMDB0014365 (Nelfinavir)

INCHI for HMDB0014365 (Nelfinavir)

Structure for HMDB0014365 (Nelfinavir)

3D Structure for HMDB0014365 (Nelfinavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

Transporters

References

References

References

References

References