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



IX3 : Atoms of Molecule

Total Number of Atoms: 13
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O11 O O1 N N N 0
2 O12 O O2 N N N 0
3 O13 O O3 N N N 0
4 O41 O O4 N N N 0
5 O51 O O5 N N N 0
6 O52 O O6 N N N 0
7 O53 O O7 N N N 0
8 O71 O O8 N N N 0
9 O72 O O9 N N N 0
10 O73 O O10 N N N 0
11 W1 W W1 N N N 0
12 W2 W W2 N N N 0
13 W3 W W3 N N N 0



IX3 : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O11 W1 O W sing N N
2 O12 W2 O W sing N N
3 O13 W3 O W sing N N
4 O41 W1 O W sing N N
5 O41 W2 O W sing N N
6 O41 W3 O W sing N N
7 O51 W1 O W sing N N
8 O51 W2 O W sing N N
9 O52 W2 O W sing N N
10 O52 W3 O W sing N N
11 O53 W1 O W sing N N
12 O53 W3 O W sing N N
13 O71 W1 O W sing N N
14 O72 W2 O W sing N N
15 O73 W3 O W sing N N



IX3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IX3 7z5j Open in New Window Bound ligand 2 1