NAX

BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

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

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4 entries where NAX is found as a standalone ligand1 entries where NAX is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	11
Bond Count	80
Aromatic Bond Count	10

2D diagram of NAX

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Chemical Component Summary
Name	BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
Formula	C₂₁ H₃₁ N₇ O₁₅ P₂
Molecular Weight	683.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	NC(=O)C1=CN([CH](O)CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=C(CCC5O)C(=O)N)O)O)O)O)N
Canonical SMILES	CACTVS	3.341	NC(=O)C1=CN([C@@H](O)CC1)[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)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C(CC[C@@H]5O)C(=O)N)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey	InChI	1.03	IDBZKGQRLBFUFQ-VPHRTNKSSA-N

Related Resource References

Resource Name	Reference
PubChem	440516
ChEBI	CHEBI:44236

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