CHEBI:44032 - indinavir

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ChEBI Name indinavir
ChEBI ID CHEBI:44032
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44029, CHEBI:5898
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Formula C36H47N5O4
Net Charge 0
Average Mass 613.78968
Monoisotopic Mass 613.363
InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChIKey CBVCZFGXHXORBI-PXQQMZJSSA-N
SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): HIV protease inhibitor
An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing indinavir (CHEBI:44032) has role HIV protease inhibitor (CHEBI:35660)
indinavir (CHEBI:44032) is a N-(2-hydroxyethyl)piperazine (CHEBI:46851)
indinavir (CHEBI:44032) is a dicarboxylic acid diamide (CHEBI:35779)
indinavir (CHEBI:44032) is a piperazinecarboxamide (CHEBI:46853)
Incoming indinavir sulfate (CHEBI:5899) has functional parent indinavir (CHEBI:44032)
IUPAC Names
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide
Synonyms Sources
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide ChemIDplus
Indinavir KEGG COMPOUND
Manual Xrefs Databases
1437 DrugCentral
C07051 KEGG COMPOUND
DB00224 DrugBank
Indinavir Wikipedia
LSM-5471 LINCS
View more database links
Registry Number Type Source
150378-17-9 CAS Registry Number ChemIDplus
Last Modified
22 February 2017