NMX

NITROMETHYLDETHIA COENZYME A

Created:	1999-07-08
Last modified:	2012-01-05

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1 entries where NMX is covalently linked to polymer or other heterogen groups

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

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Chemical Component Summary
Name	NITROMETHYLDETHIA COENZYME A
Systematic Name (OpenEye OEToolkits)	[(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

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
SMILES	CACTVS	3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.5	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC[N+](=O)[O-])O
Canonical SMILES	CACTVS	3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	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	1.03	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	InChI	1.03	PUGKTLRHGHIDCJ-GORZOVPNSA-N

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