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- ChemComp-AOV: ADP ORTHOVANADATE -

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Basic information

EntryDatabase: PDB chemical components / ID: AOV
NameName: adp orthovanadate
Commentenergy-carrying molecule analogue*YM

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Chemical information

Composition
Formula: C10H17N5O14P2V / Number of atoms: 49 / Formula weight: 544.156 / Formal charge: 0
Others

2ycu
PDB Unreleased entry

Type: NON-POLYMER / Three letter code: AOV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YCU
History
Create componentMar 17, 2011
Other modificationMar 18, 2011
Other modificationMar 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H15N5O10P2.3H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);3*1H2;;/q;;;;;+4/p-4/t4-,6-,7-,10-;;;;;/m1...../s1

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InChIKey

InChI 1.03SWCHWRVRYDCWAN-AZGWGOJFSA-J

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-trihydroxy-oxo-vanadium

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