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- ChemComp-4WW: bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WW
NameName: bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]
Synonyms: propane-dithiolato-bridged [2Fe2S] cluster

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Chemical information

Composition
Formula: C8H6Fe2N2O3S2 / Number of atoms: 23 / Formula weight: 353.965 / Formal charge: 2
Others

5byr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BYR
History
Create componentJun 15, 2015
Modify value orderJun 26, 2015
Initial releaseNov 11, 2015
Modify synonymsJun 5, 2020
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|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.7.6C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O+])(C#N)C#[O+]

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SMILES CANONICAL

CACTVS 3.385O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.7.6C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O+])(C#N)C#[O+]

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InChI

InChI 1.03InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5;5*1-2;;/h1-3H2;;;;;;;/q;;;;2*+1;;

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InChIKey

InChI 1.03POEKPSQXPZCVMK-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5byr:
Semisynthetic [FeFe]-hydrogenase CpI with propane-dithiolato-bridged [2Fe] cofactor

PDB-9gz0:
FeFe Hydrogenase from Desulfovibrio desulfuricans labelled with cyanophenylalanine - oxidised state

PDB-9gz4:
FeFe Hydrogenase from Desulfovibrio desulfuricans labelled with cyanophenylalanine - reduced state

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