Chemical Entities of Biological Interest Ontology

Last uploaded: January 1, 2025

Id	http://purl.obolibrary.org/obo/CHEBI_32121 http://purl.obolibrary.org/obo/CHEBI_32121
Preferred Name	Saquinavir mesylate
Synonyms	Saquinavir mesilate Saquinavir mesylate
Type	http://www.w3.org/2002/07/owl#Class

label	Saquinavir mesylate
prefLabel	Saquinavir mesylate
database_cross_reference	KEGG:C12560 CAS:149845-06-7 KEGG:D01160
notation	CHEBI:32121
in_subset	http://purl.obolibrary.org/obo/chebi#2_STAR
inchi	InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
has_related_synonym	Saquinavir mesilate
id	CHEBI:32121
charge	0
has_obo_namespace	chebi_ontology
formula	C38H50N6O5.CH4O3S
subClassOf	http://purl.obolibrary.org/obo/CHEBI_50860
inchikey	IRHXGOXEBNJUSN-YOXDLBRISA-N
mass	766.949
monoisotopicmass	766.37238
type	http://www.w3.org/2002/07/owl#Class
smiles	CS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
has_exact_synonym	Saquinavir mesylate
treeView	http://purl.obolibrary.org/obo/CHEBI_50860

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