Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J8B : Summary

Code

J8B

One-letter code

X

Molecule name

Molybdate cluster

Systematic names

Not Assigned

Formula

Mo8 O26

Formal charge

0

Molecular weight

1183.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4
SMILES OpenEye OEToolkits 2.0.7 [O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)(O6)(O4)([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.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4
Canonical SMILES OpenEye OEToolkits 2.0.7 [O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)(O6)(O4)([O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O]

IUPAC InChI

InChI=1S/8Mo.14H2O.12O/h;;;;;;;;14*1H2;;;;;;;;;;;;/q2*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14

IUPAC InChI key

VDJFCWAFEZEUOL-UHFFFAOYSA-A
J8B

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

2019-02-09

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned