NBC

S-4-NITROBUTYRYL-COA

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Chemical Component Summary
Name	S-4-NITROBUTYRYL-COA
Identifiers	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate
Formula	C₂₅ H₄₁ N₈ O₁₉ P₃ S
Molecular Weight	882.622
Type	NON-POLYMER
Isomeric SMILES	CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O
InChI	InChI=1S/C25H41N8O19P3S/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,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
InChIKey	PXNIOQHGCSEKCC-CITAKDKDSA-N

Chemical Details
Formal Charge	0
Atom Count	97
Chiral Atom Count	7
Bond Count	99
Aromatic Bond Count	10

Drug Info: DrugBank

DrugBank ID	DB03245
Name	S-4-Nitrobutyryl-CoA
Groups	experimental
Synonyms	S-4-Nitrobutyryl-CoA

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutaryl-CoA dehydrogenase, mitochondrial	MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDW...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682