Chemical Components in the PDB

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IX3 : Summary

Code

IX3

One-letter code

X

Molecule name

W3-O10 cluster

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1,1,3,3,5,5-hexakis($l^{1}-oxidanyl)-2,4,6$l^{3},7-tetraoxa-1$l^{5},3$l^{5},5$l^{5}-tritungstatricyclo[3.1.1.0^{3,6}]heptane

Formula

O10 W3

Formal charge

0

Molecular weight

711.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O1[W]O[W]2O[W]1O2
SMILES OpenEye OEToolkits 2.0.7 [O][W]12(O[W]3(O1[W](O2)(O3)([O])[O])([O])[O])[O]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O1[W]O[W]2O[W]1O2
Canonical SMILES OpenEye OEToolkits 2.0.7 [O][W]12(O[W]3(O1[W](O2)(O3)([O])[O])([O])[O])[O]

IUPAC InChI

InChI=1S/6H2O.4O.3W/h6*1H2;;;;;;;/q;;;;;;;;;;3*+2/p-6

IUPAC InChI key

UXRFICXRUMJBHQ-UHFFFAOYSA-H
IX3

wwPDB Information

Atom count

13 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-14

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned