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- ChemComp-V5A: adenosine-5'-vanadate -

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Basic information

EntryDatabase: PDB chemical components / ID: V5A
NameName: adenosine-5'-vanadate

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Chemical information

Composition
Formula: C10H13N5O6V / Number of atoms: 35 / Formula weight: 350.182 / Formal charge: 0
Others

4ndg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V5A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NDG
History
Create componentNov 7, 2013
Initial releaseDec 18, 2013
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

ACDLabs 12.01O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[V](O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V](=O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[V](=O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H12N5O4.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);1H2;;/q-1;;;+2/p-1/t4-,6-,7-,10-;;;/m1.../s1

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InChIKey

InChI 1.03JVJRKVXEYLCGDR-MSQVLRTGSA-M

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SYSTEMATIC NAME

ACDLabs 12.01(adenosinato-kappaO~5'~)(hydroxy)oxovanadium
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-vanadium

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PDB entries

Showing all 1 items

PDB-4ndg:
Human Aprataxin (Aptx) bound to RNA-DNA and Zn - adenosine vanadate transition state mimic complex

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