NBP

NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count9
Bond Count80
Aromatic Bond Count16
2D diagram of NBP

Chemical Component Summary

NameNICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
Systematic Name (OpenEye OEToolkits)[[(2R,3R,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
FormulaC21 H27 Br N7 O17 P3
Molecular Weight822.301
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4c(Br)nc5c(N)ncnc45)[CH](O)[CH]2O
SMILESOpenEye OEToolkits1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)OP(=O)(O)O)O)O)O)C(=O)N
Canonical SMILESCACTVS3.341 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4c(Br)nc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)OP(=O)(O)O)O)O)O)C(=O)N
InChIInChI1.03 InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
InChIKeyInChI1.03 MDKMTCCUJSRQGW-NAJQWHGHSA-N

Drug Info: DrugBank

DrugBank IDDB03962 
NameNicotinamide 8-bromo-adenine dinucleotide phosphate
Groups experimental
SynonymsNicotinamide 8-bromo-adenine dinucleotide phosphate

Drug Targets

NameTarget SequencePharmacological ActionActions
6-phosphogluconate dehydrogenase, decarboxylatingMAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGT...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 131704263, 5288989