Chemical Components in the PDB

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AV2 : Summary

Code

AV2

One-letter code

X

Molecule name

ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE

Systematic names

ProgramVersionName
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

Formula

C10 H14 N5 O12 P2 V

Formal charge

0

Molecular weight

509.133 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O
SMILES 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
SMILES 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
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

PCCLXHWRDHBBRF-MSQVLRTGSA-M
AV2

wwPDB Information

Atom count

44 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-05

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned