CHEBI:31243 - atazanavir sulfate

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ChEBI Name atazanavir sulfate
ChEBI ID CHEBI:31243
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formulae C38H52N6O7.H2SO4
C38H54N6O11S
Net Charge 0
Average Mass 802.93520
Monoisotopic Mass 802.35713
InChI InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
InChIKey DQSGVVGOPRWTKI-QVFAWCHISA-N
SMILES [H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
ChEBI Ontology
Outgoing atazanavir sulfate (CHEBI:31243) has part atazanavir (CHEBI:37924)
atazanavir sulfate (CHEBI:31243) is a organic sulfate salt (CHEBI:51337)
IUPAC Name
dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate sulfate
Brand Names Sources
Latazanavir Deprecated term DrugBank
Reyataz DrugBank
Zrivada Deprecated term DrugBank
Manual Xrefs Databases
D01276 KEGG DRUG
DB01072 DrugBank
View more database links
Registry Number Type Source
229975-97-7 CAS Registry Number ChemIDplus
Last Modified
09 January 2009