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- ChemComp-4WV: bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WV
NameName: bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+)
Synonyms: oxodithiolato-bridged [2Fe2S] cluster

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Chemical information

Composition
Formula: C7H4Fe2N2O4S2 / Number of atoms: 21 / Formula weight: 355.938 / Formal charge: 2
Others

5byq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BYQ
History
Create componentJun 15, 2015
Modify value orderJun 26, 2015
Initial releaseNov 11, 2015
Modify synonymsMar 1, 2021
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

CACTVS 3.385O=C1[Fe]|2(S|3COCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.7.6C1OC[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]|2(S|3COCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.7.6C1OC[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/C2H4OS2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h1-2H2;;;;;;;/q;;;;2*+1;;

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InChIKey

InChI 1.03TZKTVWBTVZTYNZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5byq:
Semisynthetic [FeFe]-hydrogenase CpI with oxodithiolato-bridged [2Fe] cofactor

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