EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:5899 - indinavir sulfate

ChEBI IDCHEBI:5899
ChEBI Nameindinavir sulfate
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC36H47N5O4.H2O4S
Net Charge0
Average Mass711.882
Monoisotopic Mass711.33018
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIInChI=1S/C36H47N5O4.H2O4S/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;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
InChIKeyNUBQKPWHXMGDLP-BDEHJDMKSA-N
ChEBI Ontology
Outgoing Relation(s)
indinavir sulfate (CHEBI:5899) has functional parent indinavir (CHEBI:44032)
indinavir sulfate (CHEBI:5899) is a azaheterocycle sulfate salt (CHEBI:38017)
Synonym  Source
Indinavir sulfateKEGG COMPOUND
Manual XrefsDatabases
C08089KEGG COMPOUND
D00897KEGG DRUG
Registry NumbersSources
CAS:157810-81-6KEGG COMPOUND