Chemical Components in the PDB

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FS5 : Summary

Code

FS5

One-letter code

X

Molecule name

IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS

Synonyms

PENTASULFIDE-LINKED IRON CUBANES

Systematic names

Not Assigned

Formula

Fe8 S13

Formal charge

0

Molecular weight

863.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 S(SS[Fe]12|S3[Fe]|4S5|[Fe]3S1|[Fe]5S2|4)SS[Fe]67|S8[Fe]|9S|%10[Fe](S6|9)|S7[Fe]8|%10
SMILES OpenEye OEToolkits 1.7.6 S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71
Canonical SMILES CACTVS 3.370 S(SS[Fe]12|S3[Fe]|4S5|[Fe]3S1|[Fe]5S2|4)SS[Fe]67|S8[Fe]|9S|%10[Fe](S6|9)|S7[Fe]8|%10
Canonical SMILES OpenEye OEToolkits 1.7.6 S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71

IUPAC InChI

InChI=1S/8Fe.H2S5.8S/c;;;;;;;;1-3-5-4-2;;;;;;;;/h;;;;;;;;1-2H;;;;;;;;/q;;;;;;2*+1;;;;;;;;;/p-2

IUPAC InChI key

FDJYKHODDMRQJF-UHFFFAOYSA-L
FS5

wwPDB Information

Atom count

21 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-21

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned