ChemComp-AV2: ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE

Basic information

• Entry: Database: PDB chemical components / ID: AV2
• Name: Name: adenosine-5'-diphosphate-2',3'-vanadate

Chemical information

Composition

Formula: C₁₀H₁₄N₅O₁₂P₂V / Number of atoms: 44 / Formula weight: 509.133 / Formal charge: 0

Others

1m7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1M7G

History

Create component	Aug 5, 2002
Modify descriptor	Jun 4, 2011
Modify descriptor	Jan 5, 2012
Modify coordinates	Jan 5, 2012

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O
• CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](O)(=O)O[CH]34
• OpenEye OEToolkits 1.7.5: c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34
• OpenEye OEToolkits 1.7.5: c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N

InChI

• InChI 1.03: InChI=1S/C10H13N5O10P2.H2O.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;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);1H2;;/q-2;;;+3/p-1/t4-,6-,7-,10-;;;/m1.../s1

InChIKey

• InChI 1.03: PCCLXHWRDHBBRF-MSQVLRTGSA-M

SYSTEMATIC NAME

• ACDLabs 10.04: [adenosinato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium
• OpenEye OEToolkits 1.5.0: [(1R,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-8-yl]methyl phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-1m7g:
Crystal structure of APS kinase from Penicillium Chrysogenum: Ternary structure with ADP and APS