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Showing metabocard for Saquinavir (HMDB0015362)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (8)transporters (7) Show 15 proteinsXML
enzymes (8)transporters (7) Show 15 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015362
Secondary Accession Numbers
  • HMDB15362
Metabolite Identification
Common NameSaquinavir
DescriptionSaquinavir, also known as SQV or invirase, belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Saquinavir is only found in individuals that have used or taken this drug. It is a highly specific inhibitor of HIV-1 and HIV-2 proteases. Saquinavir is a very strong basic compound (based on its pKa). It is an HIV protease inhibitor which acts as an analog of an HIV protease cleavage site. Saquinavir inhibits the HIV viral proteinase enzyme which prevents cleavage of the gag-pol polyprotein, resulting in noninfectious, immature viral particles.
Structure
Data?1582753288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015362 (Saquinavir)


  Mrv0541 02231215202D          

 49 53  0  0  1  0            999 V2000
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M  END
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3D MOL for HMDB0015362 (Saquinavir)

HMDB0015362
     RDKit          3D
Saquinavir
 99103  0  0  0  0  0  0  0  0999 V2000
   -6.4659   -3.9562    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  6
 20 78  1  0
 21 79  1  6
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 29 87  1  0
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 37 93  1  0
 41 94  1  0
 42 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
M  END
Download

3D SDF for HMDB0015362 (Saquinavir)


  Mrv0541 02231215202D          

 49 53  0  0  1  0            999 V2000
    4.5080   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8510   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    4.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    3.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
 23  2  1  6  0  0  0
  3 31  2  0  0  0  0
  4 39  2  0  0  0  0
  5 40  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
 24  8  1  6  0  0  0
  8 31  1  0  0  0  0
 32  9  1  6  0  0  0
  9 40  1  0  0  0  0
 10 39  1  0  0  0  0
 11 41  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
QWAXKHKRTORLEM-LINFGICFSA-N

> <FORMULA>
C38H50N6O5

> <MOLECULAR_WEIGHT>
670.8408

> <EXACT_MASS>
670.38426874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82916837378781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.1554067860000012

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237090747445006

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60814498158932

> <JCHEM_PKA_STRONGEST_BASIC>
8.474118644309314

> <JCHEM_POLAR_SURFACE_AREA>
166.75

> <JCHEM_REFRACTIVITY>
186.67319999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015362 (Saquinavir)

HMDB0015362
     RDKit          3D
Saquinavir
 99103  0  0  0  0  0  0  0  0999 V2000
   -6.4659   -3.9562    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -3.0723    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -3.9448   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799   -2.3906   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -2.0109    1.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -1.0430    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.1199   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.0432    1.2015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4428    0.9450    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    1.9776    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536    2.6852    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136    4.0380    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    4.8357    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    4.2103    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    2.7893    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    2.1263    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    0.7951    0.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.0609   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.4452   -1.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739    1.7646   -0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.3894   -1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2789   -1.8086   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -1.7336   -3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -1.6964   -4.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.6335   -5.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -1.6068   -5.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.6437   -4.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.7064   -3.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.3788   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -0.0638   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.1989   -1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -0.0325    1.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1742    1.0821    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.4195    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    3.5567    2.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    2.5751    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    0.2294    0.7184 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -0.6783    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.6702    1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -0.5123    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    0.5267    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427    0.6298   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1506   -0.2981    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059   -0.2202    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3844   -1.1607    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8484   -2.1886    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947   -2.2648    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -1.3251    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -1.4039    1.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488   -3.4693    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392   -4.0925    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -4.9421    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -4.9621    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -4.1149   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -3.5197   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -1.5750    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925   -2.0074   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546   -3.1411   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -1.9381    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.4484    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.3793    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    1.4519    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    1.3412    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415    2.1474    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    2.8751    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570    4.5571    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    3.9119    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    4.8595    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    5.8920    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    4.8298   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    4.3467    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    2.7428   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    2.2319    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    2.8042    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -0.0138    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -1.0108   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.3745   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    1.8772   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.0594   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -2.4082   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -2.2826   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -1.7177   -3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -1.6043   -6.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.5558   -6.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -1.6232   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.7379   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -0.6003    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -0.9702    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.8246    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    1.0066    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    3.6838    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    4.2882    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    1.0518    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    1.2723   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537    1.4517   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8964    0.5848   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4578   -1.1052    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5360   -2.9237    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0518   -3.0623    2.1897 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 17  8  1  0
 28 23  1  0
 49 40  1  0
 15 10  1  0
 48 43  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  8 60  1  1
  9 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  6
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 32 88  1  1
 33 89  1  0
 33 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 41 94  1  0
 42 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
M  END
Download

PDB for HMDB0015362 (Saquinavir)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415  -4.046   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.082   0.574   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.082   2.114   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.748   7.505   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.416   2.885   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.082  -2.506   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.748  -6.356   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       8.415   2.114   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      11.082   5.195   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       7.081   7.505   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      15.083   4.425   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      13.750  -4.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.750  -2.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.416  -4.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416  -1.736   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.126  -4.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.126  -1.682   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082  -4.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.522  -4.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.522  -2.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748  -1.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748  -4.816   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748  -0.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415   0.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -7.126   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.081  -0.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.645  -5.792   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.185  -8.459   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.081  -7.896   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.748   0.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.748   2.885   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.748   4.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414  -0.196   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.748   2.114   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415   5.195   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080   0.574   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414   2.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080   2.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.415   6.735   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.416   4.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.750   5.195   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.750   6.735   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.417   5.195   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.083   7.505   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.417   6.735   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.794   4.371   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.794   7.558   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.189   5.162   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.189   6.767   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   31                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   15   18   21                                                  
CONECT    7   22   25                                                       
CONECT    8   24   31                                                       
CONECT    9   32   40                                                       
CONECT   10   39                                                            
CONECT   11   41   43                                                       
CONECT   12   13   14   16                                                  
CONECT   13   12   15   17                                                  
CONECT   14   12   18                                                       
CONECT   15    6   13                                                       
CONECT   16   12   19                                                       
CONECT   17   13   20                                                       
CONECT   18    6   14   22                                                  
CONECT   19   16   20                                                       
CONECT   20   17   19                                                       
CONECT   21    6   23                                                       
CONECT   22    1    7   18                                                  
CONECT   23    2   21   24                                                  
CONECT   24    8   23   26                                                  
CONECT   25    7   27   28   29                                             
CONECT   26   24   30                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   25                                                            
CONECT   30   26   33   34                                                  
CONECT   31    3    8   32                                                  
CONECT   32    9   31   35                                                  
CONECT   33   30   36                                                       
CONECT   34   30   37                                                       
CONECT   35   32   39                                                       
CONECT   36   33   38                                                       
CONECT   37   34   38                                                       
CONECT   38   36   37                                                       
CONECT   39    4   10   35                                                  
CONECT   40    5    9   41                                                  
CONECT   41   11   40   42                                                  
CONECT   42   41   44                                                       
CONECT   43   11   45   46                                                  
CONECT   44   42   45                                                       
CONECT   45   43   44   47                                                  
CONECT   46   43   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   49                                                       
CONECT   49   47   48                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END
Download

3D PDB for HMDB0015362 (Saquinavir)

COMPND    HMDB0015362
HETATM    1  C1  UNL     1      -6.466  -3.956   1.669  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.792  -3.072   0.625  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.996  -3.945  -0.284  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.880  -2.391  -0.218  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.055  -2.011   1.251  1.00  0.00           N  
HETATM    6  C5  UNL     1      -4.304  -1.043   0.543  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.279  -1.120  -0.711  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.556   0.043   1.201  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.443   0.945   2.012  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.095   1.978   1.093  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.154   2.685   1.850  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.414   4.038   1.187  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.145   4.836   1.429  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.952   4.210   0.811  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.083   2.789   0.398  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.713   2.126   0.639  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.790   0.795   0.184  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.612   0.061  -0.039  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.713   0.445  -1.153  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.274   1.765  -0.917  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.533  -0.389  -1.229  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.279  -1.809  -1.732  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.281  -1.734  -3.078  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.592  -1.696  -4.165  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.117  -1.634  -5.462  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.240  -1.607  -5.697  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.103  -1.644  -4.625  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.615  -1.706  -3.333  1.00  0.00           C  
HETATM   29  N3  UNL     1       1.330  -0.379  -0.051  1.00  0.00           N  
HETATM   30  C25 UNL     1       2.712  -0.064  -0.113  1.00  0.00           C  
HETATM   31  O3  UNL     1       3.215   0.199  -1.229  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.583  -0.032   1.076  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.174   1.082   2.035  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.233   2.420   1.423  1.00  0.00           C  
HETATM   35  N4  UNL     1       2.942   3.557   2.207  1.00  0.00           N  
HETATM   36  O4  UNL     1       3.536   2.575   0.224  1.00  0.00           O  
HETATM   37  N5  UNL     1       4.953   0.229   0.718  1.00  0.00           N  
HETATM   38  C29 UNL     1       5.961  -0.678   1.159  1.00  0.00           C  
HETATM   39  O5  UNL     1       5.618  -1.670   1.840  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.382  -0.512   0.857  1.00  0.00           C  
HETATM   41  C31 UNL     1       7.882   0.527   0.110  1.00  0.00           C  
HETATM   42  C32 UNL     1       9.243   0.630  -0.135  1.00  0.00           C  
HETATM   43  C33 UNL     1      10.151  -0.298   0.357  1.00  0.00           C  
HETATM   44  C34 UNL     1      11.506  -0.220   0.131  1.00  0.00           C  
HETATM   45  C35 UNL     1      12.384  -1.161   0.636  1.00  0.00           C  
HETATM   46  C36 UNL     1      11.848  -2.189   1.382  1.00  0.00           C  
HETATM   47  C37 UNL     1      10.495  -2.265   1.607  1.00  0.00           C  
HETATM   48  C38 UNL     1       9.608  -1.325   1.103  1.00  0.00           C  
HETATM   49  N6  UNL     1       8.289  -1.404   1.326  1.00  0.00           N  
HETATM   50  H1  UNL     1      -6.349  -3.469   2.658  1.00  0.00           H  
HETATM   51  H2  UNL     1      -7.539  -4.092   1.491  1.00  0.00           H  
HETATM   52  H3  UNL     1      -5.944  -4.942   1.743  1.00  0.00           H  
HETATM   53  H4  UNL     1      -4.835  -4.962   0.165  1.00  0.00           H  
HETATM   54  H5  UNL     1      -5.528  -4.115  -1.241  1.00  0.00           H  
HETATM   55  H6  UNL     1      -4.007  -3.520  -0.552  1.00  0.00           H  
HETATM   56  H7  UNL     1      -7.323  -1.575   0.386  1.00  0.00           H  
HETATM   57  H8  UNL     1      -6.392  -2.007  -1.116  1.00  0.00           H  
HETATM   58  H9  UNL     1      -7.655  -3.141  -0.506  1.00  0.00           H  
HETATM   59  H10 UNL     1      -5.067  -1.938   2.295  1.00  0.00           H  
HETATM   60  H11 UNL     1      -2.847  -0.448   1.908  1.00  0.00           H  
HETATM   61  H12 UNL     1      -5.311   0.379   2.447  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.970   1.452   2.852  1.00  0.00           H  
HETATM   63  H14 UNL     1      -5.627   1.341   0.321  1.00  0.00           H  
HETATM   64  H15 UNL     1      -7.142   2.147   1.823  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.846   2.875   2.887  1.00  0.00           H  
HETATM   66  H17 UNL     1      -7.257   4.557   1.652  1.00  0.00           H  
HETATM   67  H18 UNL     1      -6.537   3.912   0.107  1.00  0.00           H  
HETATM   68  H19 UNL     1      -5.024   4.860   2.552  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.318   5.892   1.126  1.00  0.00           H  
HETATM   70  H21 UNL     1      -3.665   4.830  -0.077  1.00  0.00           H  
HETATM   71  H22 UNL     1      -3.088   4.347   1.527  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.210   2.743  -0.715  1.00  0.00           H  
HETATM   73  H24 UNL     1      -2.480   2.232   1.738  1.00  0.00           H  
HETATM   74  H25 UNL     1      -2.000   2.804   0.147  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.992  -0.014   0.887  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.921  -1.011  -0.234  1.00  0.00           H  
HETATM   77  H28 UNL     1      -1.193   0.375  -2.159  1.00  0.00           H  
HETATM   78  H29 UNL     1       0.685   1.877  -1.020  1.00  0.00           H  
HETATM   79  H30 UNL     1       1.157   0.059  -2.064  1.00  0.00           H  
HETATM   80  H31 UNL     1      -0.313  -2.408  -1.036  1.00  0.00           H  
HETATM   81  H32 UNL     1       1.305  -2.283  -1.733  1.00  0.00           H  
HETATM   82  H33 UNL     1       1.659  -1.718  -3.977  1.00  0.00           H  
HETATM   83  H34 UNL     1       0.806  -1.604  -6.296  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.613  -1.556  -6.729  1.00  0.00           H  
HETATM   85  H36 UNL     1      -3.178  -1.623  -4.793  1.00  0.00           H  
HETATM   86  H37 UNL     1      -2.290  -1.738  -2.486  1.00  0.00           H  
HETATM   87  H38 UNL     1       0.943  -0.600   0.899  1.00  0.00           H  
HETATM   88  H39 UNL     1       3.544  -0.970   1.659  1.00  0.00           H  
HETATM   89  H40 UNL     1       2.167   0.825   2.424  1.00  0.00           H  
HETATM   90  H41 UNL     1       3.906   1.007   2.889  1.00  0.00           H  
HETATM   91  H42 UNL     1       1.974   3.684   2.562  1.00  0.00           H  
HETATM   92  H43 UNL     1       3.644   4.288   2.455  1.00  0.00           H  
HETATM   93  H44 UNL     1       5.256   1.052   0.150  1.00  0.00           H  
HETATM   94  H45 UNL     1       7.204   1.272  -0.293  1.00  0.00           H  
HETATM   95  H46 UNL     1       9.654   1.452  -0.729  1.00  0.00           H  
HETATM   96  H47 UNL     1      11.896   0.585  -0.449  1.00  0.00           H  
HETATM   97  H48 UNL     1      13.458  -1.105   0.462  1.00  0.00           H  
HETATM   98  H49 UNL     1      12.536  -2.924   1.776  1.00  0.00           H  
HETATM   99  H50 UNL     1      10.052  -3.062   2.190  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4    5
CONECT    3   53   54   55
CONECT    4   56   57   58
CONECT    5    6   59
CONECT    6    7    7    8
CONECT    8    9   17   60
CONECT    9   10   61   62
CONECT   10   11   15   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72
CONECT   16   17   73   74
CONECT   17   18
CONECT   18   19   75   76
CONECT   19   20   21   77
CONECT   20   78
CONECT   21   22   29   79
CONECT   22   23   80   81
CONECT   23   24   24   28
CONECT   24   25   82
CONECT   25   26   26   83
CONECT   26   27   84
CONECT   27   28   28   85
CONECT   28   86
CONECT   29   30   87
CONECT   30   31   31   32
CONECT   32   33   37   88
CONECT   33   34   89   90
CONECT   34   35   36   36
CONECT   35   91   92
CONECT   37   38   93
CONECT   38   39   39   40
CONECT   40   41   41   49
CONECT   41   42   94
CONECT   42   43   43   95
CONECT   43   44   48
CONECT   44   45   45   96
CONECT   45   46   97
CONECT   46   47   47   98
CONECT   47   48   99
CONECT   48   49   49
END
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SMILES for HMDB0015362 (Saquinavir)

CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1
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INCHI for HMDB0015362 (Saquinavir)

InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SQVHMDB
InviraseHMDB
Monomethanesulfonate, saquinavirHMDB
Saquinavir mesylateHMDB
Saquinavir monomethanesulfonateHMDB
SaquinivirHMDB
SequinavirHMDB
(2S)-N-[(2S,3R)-4-[(3S)-3-(Tert-butyl-C-hydroxycarbonimidoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediimidateGenerator
Chemical FormulaC38H50N6O5
Average Molecular Weight670.8408
Monoisotopic Molecular Weight670.38426874
IUPAC Name(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
Traditional Name(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)succinamide
CAS Registry Number127779-20-8
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1
InChI KeyQWAXKHKRTORLEM-LINFGICFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAsparagine and derivatives
Alternative Parents
Substituents
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Quinoline-2-carboxamide
  • Alpha-amino acid amide
  • Phenylbutylamine
  • Amphetamine or derivatives
  • Quinoline
  • 2-piperidinecarboxamide
  • Piperidinecarboxamide
  • Pyridine carboxylic acid or derivatives
  • 2-heteroaryl carboxamide
  • Aralkylamine
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Piperidine
  • Pyridine
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • 1,2-aminoalcohol
  • Primary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point349.84 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0025 g/LNot Available
LogP3.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP4.04ALOGPS
logP3.16ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)8.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity186.67 m³·mol⁻¹ChemAxon
Polarizability73.83 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+252.06930932474
DeepCCS[M-H]-250.17430932474
DeepCCS[M-2H]-284.10530932474
DeepCCS[M+Na]+257.96530932474
AllCCS[M+H]+254.832859911
AllCCS[M+H-H2O]+254.432859911
AllCCS[M+NH4]+255.332859911
AllCCS[M+Na]+255.432859911
AllCCS[M-H]-225.432859911
AllCCS[M+Na-2H]-229.032859911
AllCCS[M+HCOO]-233.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SaquinavirCC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C15102.7Standard polar33892256
SaquinavirCC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C13843.5Standard non polar33892256
SaquinavirCC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C15795.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Saquinavir,2TMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15215.2Semi standard non polar33892256
Saquinavir,2TMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N14960.0Standard non polar33892256
Saquinavir,2TMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N17491.7Standard polar33892256
Saquinavir,2TMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5240.9Semi standard non polar33892256
Saquinavir,2TMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C4974.1Standard non polar33892256
Saquinavir,2TMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7695.7Standard polar33892256
Saquinavir,2TMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5145.9Semi standard non polar33892256
Saquinavir,2TMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C4900.4Standard non polar33892256
Saquinavir,2TMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7678.9Standard polar33892256
Saquinavir,2TMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5216.9Semi standard non polar33892256
Saquinavir,2TMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C4917.2Standard non polar33892256
Saquinavir,2TMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7800.9Standard polar33892256
Saquinavir,2TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5142.6Semi standard non polar33892256
Saquinavir,2TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C4844.7Standard non polar33892256
Saquinavir,2TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7801.4Standard polar33892256
Saquinavir,2TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5193.6Semi standard non polar33892256
Saquinavir,2TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C4830.8Standard non polar33892256
Saquinavir,2TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7685.0Standard polar33892256
Saquinavir,2TMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5226.6Semi standard non polar33892256
Saquinavir,2TMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5079.3Standard non polar33892256
Saquinavir,2TMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7533.2Standard polar33892256
Saquinavir,2TMS,isomer #6CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5165.9Semi standard non polar33892256
Saquinavir,2TMS,isomer #6CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5017.0Standard non polar33892256
Saquinavir,2TMS,isomer #6CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7497.9Standard polar33892256
Saquinavir,2TMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15284.7Semi standard non polar33892256
Saquinavir,2TMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15061.3Standard non polar33892256
Saquinavir,2TMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N17561.5Standard polar33892256
Saquinavir,2TMS,isomer #8CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5250.8Semi standard non polar33892256
Saquinavir,2TMS,isomer #8CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5003.7Standard non polar33892256
Saquinavir,2TMS,isomer #8CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7408.4Standard polar33892256
Saquinavir,2TMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5163.9Semi standard non polar33892256
Saquinavir,2TMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C4992.1Standard non polar33892256
Saquinavir,2TMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7802.0Standard polar33892256
Saquinavir,3TMS,isomer #1CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5194.6Semi standard non polar33892256
Saquinavir,3TMS,isomer #1CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5040.1Standard non polar33892256
Saquinavir,3TMS,isomer #1CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7180.7Standard polar33892256
Saquinavir,3TMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5216.1Semi standard non polar33892256
Saquinavir,3TMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5079.1Standard non polar33892256
Saquinavir,3TMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7119.5Standard polar33892256
Saquinavir,3TMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5191.0Semi standard non polar33892256
Saquinavir,3TMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5076.9Standard non polar33892256
Saquinavir,3TMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7247.1Standard polar33892256
Saquinavir,3TMS,isomer #12CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5135.6Semi standard non polar33892256
Saquinavir,3TMS,isomer #12CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5008.5Standard non polar33892256
Saquinavir,3TMS,isomer #12CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7097.8Standard polar33892256
Saquinavir,3TMS,isomer #13CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5283.0Semi standard non polar33892256
Saquinavir,3TMS,isomer #13CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5056.2Standard non polar33892256
Saquinavir,3TMS,isomer #13CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7146.4Standard polar33892256
Saquinavir,3TMS,isomer #14CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5157.5Semi standard non polar33892256
Saquinavir,3TMS,isomer #14CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4991.1Standard non polar33892256
Saquinavir,3TMS,isomer #14CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C7403.2Standard polar33892256
Saquinavir,3TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5137.1Semi standard non polar33892256
Saquinavir,3TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C4970.9Standard non polar33892256
Saquinavir,3TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7174.9Standard polar33892256
Saquinavir,3TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15220.2Semi standard non polar33892256
Saquinavir,3TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15016.1Standard non polar33892256
Saquinavir,3TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N17232.9Standard polar33892256
Saquinavir,3TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5197.5Semi standard non polar33892256
Saquinavir,3TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C4949.9Standard non polar33892256
Saquinavir,3TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7072.9Standard polar33892256
Saquinavir,3TMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5160.2Semi standard non polar33892256
Saquinavir,3TMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C4939.4Standard non polar33892256
Saquinavir,3TMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7508.2Standard polar33892256
Saquinavir,3TMS,isomer #6CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5203.0Semi standard non polar33892256
Saquinavir,3TMS,isomer #6CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C4919.2Standard non polar33892256
Saquinavir,3TMS,isomer #6CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7387.5Standard polar33892256
Saquinavir,3TMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5126.3Semi standard non polar33892256
Saquinavir,3TMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C4841.3Standard non polar33892256
Saquinavir,3TMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7393.0Standard polar33892256
Saquinavir,3TMS,isomer #8CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5143.7Semi standard non polar33892256
Saquinavir,3TMS,isomer #8CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C5097.2Standard non polar33892256
Saquinavir,3TMS,isomer #8CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C7218.3Standard polar33892256
Saquinavir,3TMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5288.9Semi standard non polar33892256
Saquinavir,3TMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C5136.7Standard non polar33892256
Saquinavir,3TMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C7274.7Standard polar33892256
Saquinavir,2TBDMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15598.2Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15281.4Standard non polar33892256
Saquinavir,2TBDMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N17405.6Standard polar33892256
Saquinavir,2TBDMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5670.5Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5290.4Standard non polar33892256
Saquinavir,2TBDMS,isomer #10CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7557.3Standard polar33892256
Saquinavir,2TBDMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5538.1Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5218.1Standard non polar33892256
Saquinavir,2TBDMS,isomer #11CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7561.5Standard polar33892256
Saquinavir,2TBDMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5619.2Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5252.7Standard non polar33892256
Saquinavir,2TBDMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C7659.3Standard polar33892256
Saquinavir,2TBDMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5539.0Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5185.1Standard non polar33892256
Saquinavir,2TBDMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C7671.4Standard polar33892256
Saquinavir,2TBDMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5622.4Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5157.1Standard non polar33892256
Saquinavir,2TBDMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C7570.5Standard polar33892256
Saquinavir,2TBDMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5634.7Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5392.2Standard non polar33892256
Saquinavir,2TBDMS,isomer #5CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C7410.2Standard polar33892256
Saquinavir,2TBDMS,isomer #6CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5543.1Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #6CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5336.9Standard non polar33892256
Saquinavir,2TBDMS,isomer #6CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C7395.9Standard polar33892256
Saquinavir,2TBDMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15659.2Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N15383.2Standard non polar33892256
Saquinavir,2TBDMS,isomer #7CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N17430.2Standard polar33892256
Saquinavir,2TBDMS,isomer #8CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5640.2Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #8CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C5306.5Standard non polar33892256
Saquinavir,2TBDMS,isomer #8CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C7315.5Standard polar33892256
Saquinavir,2TBDMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5560.3Semi standard non polar33892256
Saquinavir,2TBDMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5316.8Standard non polar33892256
Saquinavir,2TBDMS,isomer #9CC(C)(C)N(C(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7653.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2241090000-29a62a343597ed1b71d12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saquinavir GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 10V, Positive-QTOFsplash10-0udi-0110219000-117ffd1ad31b298239362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 20V, Positive-QTOFsplash10-0uds-4373894000-cbdfa5c24d075274127e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 40V, Positive-QTOFsplash10-000l-8961330000-499bcb6c6ffa570de8482016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 10V, Negative-QTOFsplash10-0gb9-1110009000-2df092b3c71fe94a9d362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 20V, Negative-QTOFsplash10-0fkc-9451326000-ead7c8d08ab4ee09e54e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 40V, Negative-QTOFsplash10-00dl-9621000000-472ea1e665f64eb071432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 10V, Positive-QTOFsplash10-00di-0000029000-866a05d92628900407a02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 20V, Positive-QTOFsplash10-0a4j-2230295000-5877a1358a1459297fb72021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 40V, Positive-QTOFsplash10-0a4i-0910020000-2bebe2109e695b0d522b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 10V, Negative-QTOFsplash10-014i-0010009000-d8e5a8a737945ba99a1c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 20V, Negative-QTOFsplash10-014l-4230159000-580a235d360c60c769072021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saquinavir 40V, Negative-QTOFsplash10-003u-3922010000-d2d1e7ff8f870fb2cd762021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01232 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01232 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID54783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSaquinavir
METLIN IDNot Available
PubChem Compound60787
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Forestier F, de Renty P, Peytavin G, Dohin E, Farinotti R, Mandelbrot L: Maternal-fetal transfer of saquinavir studied in the ex vivo placental perfusion model. Am J Obstet Gynecol. 2001 Jul;185(1):178-81. [PubMed:11483925 ]

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Cholesterol side-chain cleavage enzyme, mitochondrial
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:
CYP11A1
Uniprot ID:
P05108
Molecular weight:
60101.87
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  3. 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
3. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. 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
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
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
Enzyme Details
8. Cytochrome P450 2C8
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details
1. Solute carrier organic anion transporter family member 1B1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Tirona RG, Leake BF, Wolkoff AW, Kim RB: Human organic anion transporting polypeptide-C (SLC21A6) is a major determinant of rifampin-mediated pregnane X receptor activation. J Pharmacol Exp Ther. 2003 Jan;304(1):223-8. [PubMed:12490595 ]
Enzyme Details
2. Canalicular multispecific organic anion transporter 1
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Williams GC, Liu A, Knipp G, Sinko PJ: Direct evidence that saquinavir is transported by multidrug resistance-associated protein (MRP1) and canalicular multispecific organic anion transporter (MRP2). Antimicrob Agents Chemother. 2002 Nov;46(11):3456-62. [PubMed:12384350 ]
  2. Huisman MT, Smit JW, Crommentuyn KM, Zelcer N, Wiltshire HR, Beijnen JH, Schinkel AH: Multidrug resistance protein 2 (MRP2) transports HIV protease inhibitors, and transport can be enhanced by other drugs. AIDS. 2002 Nov 22;16(17):2295-301. [PubMed:12441801 ]
  3. Zelcer N, Huisman MT, Reid G, Wielinga P, Breedveld P, Kuil A, Knipscheer P, Schellens JH, Schinkel AH, Borst P: Evidence for two interacting ligand binding sites in human multidrug resistance protein 2 (ATP binding cassette C2). J Biol Chem. 2003 Jun 27;278(26):23538-44. Epub 2003 Apr 17. [PubMed:12702717 ]
  4. Honda Y, Ushigome F, Koyabu N, Morimoto S, Shoyama Y, Uchiumi T, Kuwano M, Ohtani H, Sawada Y: Effects of grapefruit juice and orange juice components on P-glycoprotein- and MRP2-mediated drug efflux. Br J Pharmacol. 2004 Dec;143(7):856-64. Epub 2004 Oct 25. [PubMed:15504753 ]
Enzyme Details
3. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Williams GC, Liu A, Knipp G, Sinko PJ: Direct evidence that saquinavir is transported by multidrug resistance-associated protein (MRP1) and canalicular multispecific organic anion transporter (MRP2). Antimicrob Agents Chemother. 2002 Nov;46(11):3456-62. [PubMed:12384350 ]
Enzyme Details
4. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Perloff MD, von Moltke LL, 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 ]
  2. Choo EF, Leake B, Wandel C, Imamura H, Wood AJ, Wilkinson GR, Kim RB: Pharmacological inhibition of P-glycoprotein transport enhances the distribution of HIV-1 protease inhibitors into brain and testes. Drug Metab Dispos. 2000 Jun;28(6):655-60. [PubMed:10820137 ]
  3. 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 ]
  4. Kim AE, Dintaman JM, Waddell DS, Silverman JA: Saquinavir, an HIV protease inhibitor, is transported by P-glycoprotein. J Pharmacol Exp Ther. 1998 Sep;286(3):1439-45. [PubMed:9732409 ]
  5. Huisman MT, Smit JW, Wiltshire HR, Hoetelmans RM, Beijnen JH, Schinkel AH: P-glycoprotein limits oral availability, brain, and fetal penetration of saquinavir even with high doses of ritonavir. Mol Pharmacol. 2001 Apr;59(4):806-13. [PubMed:11259625 ]
  6. Troutman MD, Thakker DR: Novel experimental parameters to quantify the modulation of absorptive and secretory transport of compounds by P-glycoprotein in cell culture models of intestinal epithelium. Pharm Res. 2003 Aug;20(8):1210-24. [PubMed:12948019 ]
  7. Eagling VA, Profit L, Back DJ: Inhibition of the CYP3A4-mediated metabolism and P-glycoprotein-mediated transport of the HIV-1 protease inhibitor saquinavir by grapefruit juice components. Br J Clin Pharmacol. 1999 Oct;48(4):543-52. [PubMed:10583025 ]
  8. Collett A, Tanianis-Hughes J, Hallifax D, Warhurst G: Predicting P-glycoprotein effects on oral absorption: correlation of transport in Caco-2 with drug pharmacokinetics in wild-type and mdr1a(-/-) mice in vivo. Pharm Res. 2004 May;21(5):819-26. [PubMed:15180340 ]
Enzyme Details
5. ATP-binding cassette sub-family G member 2
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5
References
  1. Gupta A, Zhang Y, Unadkat JD, Mao Q: HIV protease inhibitors are inhibitors but not substrates of the human breast cancer resistance protein (BCRP/ABCG2). J Pharmacol Exp Ther. 2004 Jul;310(1):334-41. Epub 2004 Mar 8. [PubMed:15007102 ]
  2. Janneh O, Owen A, Chandler B, Hartkoorn RC, Hart CA, Bray PG, Ward SA, Back DJ, Khoo SH: Modulation of the intracellular accumulation of saquinavir in peripheral blood mononuclear cells by inhibitors of MRP1, MRP2, P-gp and BCRP. AIDS. 2005 Dec 2;19(18):2097-102. [PubMed:16284458 ]
Enzyme Details
6. 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
  1. 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
7. Solute carrier organic anion transporter family member 1A2
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:
SLCO1A2
Uniprot ID:
P46721
Molecular weight:
74144.1
References
  1. Cvetkovic M, Leake B, Fromm MF, Wilkinson GR, Kim RB: OATP and P-glycoprotein transporters mediate the cellular uptake and excretion of fexofenadine. Drug Metab Dispos. 1999 Aug;27(8):866-71. [PubMed:10421612 ]

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters