NAJ

NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)

Created:	2001-05-17
Last modified:	2012-01-05

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45 entries where NAJ is found as a standalone ligand3 entries where NAJ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	8
Bond Count	75
Aromatic Bond Count	16

2D diagram of NAJ

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Chemical Component Summary
Name	NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
Formula	C₂₁ H₂₇ N₇ O₁₄ P₂
Molecular Weight	663.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)[nH+]cnc45)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.7.5	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C(=O)N
Canonical SMILES	CACTVS	3.385	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(N)[nH+]cnc45)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.7.5	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey	InChI	1.03	BAWFJGJZGIEFAR-NNYOXOHSSA-N

Drug Info: DrugBank

DrugBank ID	DB14128
Name	Nadide
Groups	experimental
Description	A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). (Dorland, 27th ed)
Synonyms	Nadidum Nadide Nicotinamide dinucleotide Nadida beta-NAD beta-NAD+ Codehydrogenase I Pyridine, nucleotide diphosphate Coenzyme I Cozymase I beta-Nicotinamide adenine dinucleotide DPN Codehydrase I Nicotinamide adenine dinucleotide Nicotinamide-adenine dinucleotide NAD+ Diphosphopyridine nucleotide NAD Oxidized diphosphopyridine nucleotide Nicotineamide adenine dinucleotide beta-Diphosphopyridine nucleotide
Brand Names	Bonogen Plus hair care shampoo Born Hair Bonogen hair care shampoo
Categories	Adenine Nucleotides Coenzymes Enzymes and Coenzymes Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleotides Purine Nucleotides Purines Ribonucleotides
CAS number	53-84-9

Related Resource References

Resource Name	Reference
PubChem	5892, 10897651, 73415790, 5288979
ChEMBL	CHEMBL1234613
ChEBI	CHEBI:44215

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