NBD

N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE

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

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count9
Bond Count89
Aromatic Bond Count22
2D diagram of NBD

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Chemical Component Summary

NameN6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
FormulaC28 H33 N7 O14 P2
Molecular Weight753.548
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(NCc6ccccc6)ncnc45)[CH](O)[CH]2O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)([O-])OCC5C(C(C(O5)[n+]6cccc(c6)C(=O)N)O)O)O)O
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)[C@@H]3O)n4cnc5c(NCc6ccccc6)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)[n+]6cccc(c6)C(=O)N)O)O)O)O
InChIInChI1.03 InChI=1S/C28H33N7O14P2/c29-24(40)16-7-4-8-34(10-16)27-22(38)20(36)17(47-27)11-45-50(41,42)49-51(43,44)46-12-18-21(37)23(39)28(48-18)35-14-33-19-25(31-13-32-26(19)35)30-9-15-5-2-1-3-6-15/h1-8,10,13-14,17-18,20-23,27-28,36-39H,9,11-12H2,(H4-,29,30,31,32,40,41,42,43,44)/t17-,18-,20-,21-,22-,23-,27-,28-/m1/s1
InChIKeyInChI1.03 PDNSIRRMIDXSBH-INGGVVRRSA-N

Related Resource References

Resource NameReference
PubChem 5288986