The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016

Id	http://purl.obolibrary.org/obo/dinto_DB03245 http://purl.obolibrary.org/obo/dinto_DB03245
Preferred Name	s-4-nitrobutyryl-coa
Synonyms	C25H42N8O19P3S {4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl}(hydroxy)nitroso
Type	http://www.w3.org/2002/07/owl#Class

prefLabel	s-4-nitrobutyryl-coa
label	s-4-nitrobutyryl-coa
type	http://www.w3.org/2002/07/owl#Class
InChIKey	InChIKey=LXDJZADOCCLHJS-NEQUNHHKSA-N
Synonym	C25H42N8O19P3S {4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl}(hydroxy)nitroso
xref	PDB:NBC PubChem Substance:46505726
prefixIRI	obo2:dinto_DB03245
related with	http://purl.obolibrary.org/obo/dinto_1496
SMILES	CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N](O)=O
InChI	InChI=1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1
subClassOf	http://purl.obolibrary.org/obo/dinto_000055

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