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- ChemComp-AP0: ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED -

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Basic information

EntryDatabase: PDB chemical components / ID: AP0
NameName: acetyl pyridine adenine dinucleotide, reduced

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Chemical information

Composition
Formula: C22H30N6O14P2 / Number of atoms: 74 / Formula weight: 664.453 / Formal charge: 0
Others

2a94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2A94
History
Create componentAug 9, 2005
Modify descriptorJun 4, 2011
Other modificationSep 13, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=C(CC=C3)C(C)=O)C(O)C2O)C(O)C1O
CACTVS 3.385CC(=O)C1=CN(C=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
OpenEye OEToolkits 2.0.7CC(=O)C1=CN(C=CC1)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)C1=CN(C=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
OpenEye OEToolkits 2.0.7CC(=O)C1=CN(C=CC1)[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)n4cnc5c4ncnc5N)O)O)O)O

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InChI

InChI 1.06InChI=1S/C22H30N6O14P2/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/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

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InChIKey

InChI 1.06CIWXCGUGRDQCHH-RBEMOOQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(3-acetylpyridin-1(4H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 2.0.7[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(3-ethanoyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-2a94:
Structure of Plasmodium falciparum lactate dehydrogenase complexed to APADH.

PDB-2aa3:
Crystal structure of Plasmodium vivax lactate dehydrogenase complex with APADH

PDB-8qh7:
Crystal structure of respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to reduced 3-acetylpyridine adenine dinucleotide (without reducing agent)

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

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