Chemical Components in the PDB

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BJ8 : Summary

Code

BJ8

One-letter code

X

Molecule name

Double cubane cluster

Systematic names

Not Assigned

Formula

Fe8 S9

Formal charge

0

Molecular weight

735.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4
SMILES OpenEye OEToolkits 2.0.6 S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71
Canonical SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4
Canonical SMILES OpenEye OEToolkits 2.0.6 S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71

IUPAC InChI

InChI=1S/8Fe.9S

IUPAC InChI key

CSVVAMDLRWBOEA-UHFFFAOYSA-N
BJ8

wwPDB Information

Atom count

17 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-05

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned