CHEBI:5899 - indinavir sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name indinavir sulfate
ChEBI ID CHEBI:5899
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C36H47N5O4.H2O4S
Net Charge 0
Average Mass 711.870
Monoisotopic Mass 711.33018
InChI InChI=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
InChIKey NUBQKPWHXMGDLP-BDEHJDMKSA-N
SMILES OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
ChEBI Ontology
Outgoing indinavir sulfate (CHEBI:5899) has functional parent indinavir (CHEBI:44032)
indinavir sulfate (CHEBI:5899) is a azaheterocycle sulfate salt (CHEBI:38017)
Synonym Source
Indinavir sulfate KEGG COMPOUND
Manual Xrefs Databases
C08089 KEGG COMPOUND
D00897 KEGG DRUG
View more database links
Registry Number Type Source
157810-81-6 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014