Chemical Component Summary

NameNITROMETHYLDETHIA 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
FormulaC22 H37 N8 O18 P3
Molecular Weight794.493
TypeNON-POLYMER
Isomeric SMILESCC(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
InChIInChI=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
InChIKeyPUGKTLRHGHIDCJ-GORZOVPNSA-N

Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count7
Bond Count90
Aromatic Bond Count10

Drug Info: DrugBank

DrugBank IDDB04230 
NameNitromethyldethia coenzyme A
Groups experimental
SynonymsNitromethyldethia coenzyme A

Drug Targets

NameTarget SequencePharmacological ActionActions
Citrate synthase, mitochondrialMALLTAAARLLGTKNASCLVLAARHASASSTNLKDILADLIPKEQARIKT...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

Related Resource References

Resource NameReference
PubChem 5289039