Chemical Components in the PDB

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PW9 : Summary

Code

PW9

One-letter code

X

Molecule name

Trilacunary Keggin

Systematic names

Not Assigned

Formula

O34 P W9

Formal charge

-11

Molecular weight

2229.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][W]123([O-])O[W]45([O-])([O-])O[W]67([O-])([O-])O[W]89([O-])([O-])O[W]%10%11([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O+]35)([O+]%11%12)[O+]79
SMILES OpenEye OEToolkits 2.0.7 [O-][W]123(O[W]45([O+]1[P-]67[O+]8[W]9(O2)(O[W]81(O[W]28([O+]6[W](O2)(O4)(O[W]24(O5)([O+2]75[W](O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])[O-]
Canonical SMILES CACTVS 3.385 [O-][W]123([O-])O[W]45([O-])([O-])O[W]67([O-])([O-])O[W]89([O-])([O-])O[W]%10%11([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O+]35)([O+]%11%12)[O+]79
Canonical SMILES OpenEye OEToolkits 2.0.7 [O-][W]123(O[W]45([O+]1[P-]67[O+]8[W]9(O2)(O[W]81(O[W]28([O+]6[W](O2)(O4)(O[W]24(O5)([O+2]75[W](O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])[O-]

IUPAC InChI

InChI=1S/O4P.30O.9W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q+4;;;;;;;;;;;;;;;;15*-1;;;;;;;;;

IUPAC InChI key

FITSDOGSJOFYAU-UHFFFAOYSA-N
PW9

wwPDB Information

Atom count

44 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-14

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned