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- ChemComp-A3D: 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: A3D
NameName: 3-acetylpyridine adenine dinucleotide

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Chemical information

Composition
Formula: C22H28N6O14P2 / Number of atoms: 72 / Formula weight: 662.437 / Formal charge: 0
Others

1pzg

NAC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PZG / Replaces: NAC
History
Create componentJul 17, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=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)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.5CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=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)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.5CC(=O)c1ccc[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

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InChIKey

InChI 1.03KPVQNXLUPNWQHM-RBEMOOQDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate

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PDB entries

Showing all 6 items

PDB-1drv:
ESCHERICHIA COLI DHPR/ACNADH COMPLEX

PDB-1pzf:
T.gondii LDH1 ternary complex with APAD+ and oxalate

PDB-1pzg:
T.gondii LDH1 complexed with APAD and sulfate at 1.6 Angstroms

PDB-4nd2:
Crystal structure of the lactate dehydrogenase from cryptosporidium parvum complexed with substrate (pyruvic acid) and cofactor analog (3-acetylpyridine adenine dinucleotide)

PDB-8qgw:
Crystal structure of oxidized respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to oxidized 3-acetylpyridine adenine dinucleotide

PDB-8qh4:
Crystal structure of reduced respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to oxidized 3-acetylpyridine adenine dinucleotide

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