Chemical Components in the PDB

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IWO : Summary

Code

IWO

One-letter code

X

Molecule name

W8-O26 cluster

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1,3,5,5,7,7,7,9,9,11,11,13,15,15-tetradecakis($l^{1}-oxidanyl)-2$l^{5},4$l^{4},6$l^{3},8$l^{3},10,12,14,16$l^{3},17,18,19,20-dodecaoxa-1$l^{6},3$l^{5},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{5},15$l^{6}-octatungstatridecacyclo[7.7.1.1^{1,11}.1^{5,7}.1^{5,15}.0^{1,4}.0^{2,9}.0^{2,11}.0^{2,13}.0^{3,6}.0^{3,8}.0^{4,15}.0^{13,16}]icosane

Formula

O26 W8

Formal charge

0

Molecular weight

1886.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6(O[W]7O[W]18O[W][O]678)(O3)O5
SMILES OpenEye OEToolkits 2.0.7 [O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W]89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O])[O])([O])[O])[O])([O])[O])([O])([O])[O])[O])([O])[O])[O]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6(O[W]7O[W]18O[W][O]678)(O3)O5
Canonical SMILES OpenEye OEToolkits 2.0.7 [O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W]89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O])[O])([O])[O])[O])([O])[O])([O])([O])[O])[O])([O])[O])[O]

IUPAC InChI

InChI=1S/15H2O.11O.8W/h15*1H2;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;5*+2;+3/p-15

IUPAC InChI key

WWOBTXKAMYMDNS-UHFFFAOYSA-A
IWO

wwPDB Information

Atom count

34 (34 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