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- ChemComp-402: dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kap... -

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Basic information

EntryDatabase: PDB chemical components / ID: 402
NameName: dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)

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Chemical information

Composition
Formula: C7H5Fe2N3O3S2 / Number of atoms: 22 / Formula weight: 354.953 / Formal charge: 2
Others

4xdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 402 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XDC
History
Create componentDec 22, 2014
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2[Fe]1(C#N)(C#[O+])S3CNCS1[Fe]23(C#[O+])C#N
CACTVS 3.385O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.9.2C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]

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SMILES CANONICAL

CACTVS 3.385O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.9.2C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]

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InChI

InChI 1.03InChI=1S/C2H5NS2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h3H,1-2H2;;;;;;;/q;;;;2*+1;;

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InChIKey

InChI 1.03LJPDYWPSPOWMIB-UHFFFAOYSA-N

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