Chemical Components in the PDB

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ADW : Summary

Code

ADW

One-letter code

X

Molecule name

ADENOSINE-5'-DITUNGSTATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-oxo-tungstenio]oxy-dihydroxy-oxo-tungsten

Formula

C10 H15 N5 O10 W2

Formal charge

0

Molecular weight

732.934 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[W](O)(=O)O[W](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[W](=O)(O)O[W](=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(=O)O[W](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[W@@](=O)(O)O[W](=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H12N5O4.3H2O.3O.2W/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);3*1H2;;;;;/q-1;;;;;;;2*+2/p-3/t4-,6-,7-,10-;;;;;;;;/m1......../s1

IUPAC InChI key

OIACDJFRUAAXOT-FXLVZJRTSA-K
ADW

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned