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- ChemComp-3AA: 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 3AA
NameName: 3-aminopyridine-adenine dinucleotide phosphate
Synonyms: ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM

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Chemical information

Composition
Formula: C20H29N7O16P3 / Number of atoms: 75 / Formula weight: 716.403 / Formal charge: 1
Others

1f6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3AA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1F6M
History
Create componentJun 27, 2000
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385Nc1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.5c1cc(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)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C20H28N7O16P3/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(40-19)5-38-45(34,35)43-46(36,37)39-6-11-14(29)16(42-44(31,32)33)20(41-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6,21H2,(H5-,22,23,24,31,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

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InChIKey

InChI 1.03JRGQEVHOKKZPIX-HISDBWNOSA-O

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PDB entries

Showing all 1 items

PDB-1f6m:
CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THIOREDOXIN REDUCTASE, THIOREDOXIN, AND THE NADP+ ANALOG, AADP+

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