Chemical Components in the PDB

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4WX : Summary

Code

4WX

One-letter code

X

Molecule name

bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+)

Systematic names

Not Assigned

Formula

C7 H4 Fe2 N2 O3 S3

Formal charge

2

Molecular weight

372.003 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
SMILES OpenEye OEToolkits 1.7.6 C1SC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
Canonical SMILES CACTVS 3.385 O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
Canonical SMILES OpenEye OEToolkits 1.7.6 C1SC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]

IUPAC InChI

InChI=1S/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4;5*1-2;;/h1-2H2;;;;;;;/q;;;;2*+1;;

IUPAC InChI key

MPZVJBTYPOXJKR-UHFFFAOYSA-N
4WX

wwPDB Information

Atom count

21 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned