NMX

NITROMETHYLDETHIA COENZYME A

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as a non-polymer is covalently linked to polymer or other heterogen groups 1 entries

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Chemical Component Summary
Name	NITROMETHYLDETHIA COENZYME A
Identifiers	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxo-propyl]amino]-4-oxo-butoxy]phosphoryl] hydrogen phosphate
Formula	C₂₂ H₃₇ N₈ O₁₈ P₃
Molecular Weight	794.493
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)NCCC[N+](=O)[O-])O
InChI	InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15-,16-,17+,21-/m1/s1
InChIKey	PUGKTLRHGHIDCJ-GORZOVPNSA-N

Chemical Details
Formal Charge	0
Atom Count	88
Chiral Atom Count	7
Bond Count	90
Aromatic Bond Count	10

Drug Info: DrugBank

DrugBank ID	DB04230 ?
Name	Nitromethyldethia coenzyme A
Groups	experimental
Synonyms	Nitromethyldethia coenzyme A

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Citrate synthase, mitochondrial	MALLTAAARLLGTKNASCLVLAARHASASSTNLKDILADLIPKEQARIKT...	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