8ID

NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE

Created:	2006-06-20
Last modified:	2021-03-13

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1 entries where 8ID is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	72
Chiral Atom Count	10
Bond Count	76
Aromatic Bond Count	16

2D diagram of 8ID

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Chemical Component Summary
Name	NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE
Synonyms	3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM
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)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
Formula	C₂₁ H₂₇ I N₇ O₁₄ P₂
Molecular Weight	790.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c(I)nc5c(N)ncnc45)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4I)O)O)O)O)C(=O)N
Canonical SMILES	CACTVS	3.341	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)n4c(I)nc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	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)nc4I)O)O)O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C21H26IN7O14P2/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(33)13(31)10(42-20)6-40-45(37,38)43-44(35,36)39-5-9-12(30)14(32)19(41-9)28-3-1-2-8(4-28)17(24)34/h1-4,7,9-10,12-15,19-20,30-33H,5-6H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
InChIKey	InChI	1.03	UVGUXLRSEVQZMG-NAJQWHGHSA-O

Related Resource References

Resource Name	Reference
PubChem	9543524

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.