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CHEBI:31243 - atazanavir sulfate

ChEBI IDCHEBI:31243
ChEBI Nameatazanavir sulfate
Stars
Last Modified9 January 2009
DownloadsMolfile
Formula2H.C38H52N6O7.O4S
Net Charge0
Average Mass802.948
Monoisotopic Mass802.35713
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])[O-].[H+].[H+]
InChIInChI=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
InChIKeyDQSGVVGOPRWTKI-QVFAWCHISA-N
ChEBI Ontology
Outgoing Relation(s)
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  Source
ReyatazDrugBank
ZrivadaDrugBank
LatazanavirDrugBank
Manual XrefsDatabases
DB01072DrugBank
D01276KEGG DRUG
Registry NumbersSources
CAS:229975-97-7ChemIDplus