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- ChemComp-ICS: iron-sulfur-molybdenum cluster with interstitial carbon -

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Basic information

EntryDatabase: PDB chemical components / ID: ICS
NameName: iron-sulfur-molybdenum cluster with interstitial carbon

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Chemical information

Composition
Formula: CFe7MoS9 / Number of atoms: 18 / Formula weight: 787.451 / Formal charge: 0
Others

3u7q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ICS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U7Q / Ambiguous flag: Yes
History
Create componentOct 18, 2011
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13
OpenEye OEToolkits 1.7.2C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12

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SMILES CANONICAL

CACTVS 3.370S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13
OpenEye OEToolkits 1.7.2C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12

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InChI

InChI 1.03InChI=1S/C.7Fe.Mo.9S

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InChIKey

InChI 1.03DDQFAOMIVKLFON-UHFFFAOYSA-N

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