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- ChemComp-BJ8: Double cubane cluster -

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Basic information

EntryDatabase: PDB chemical components / ID: BJ8
NameName: Double cubane cluster

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Chemical information

Composition
Formula: Fe8S9 / Number of atoms: 17 / Formula weight: 735.345 / Formal charge: 0
Others

6eno

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ENO
History
Create componentOct 5, 2017
Initial releaseMar 14, 2018
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 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4
OpenEye OEToolkits 2.0.6S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71

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SMILES CANONICAL

CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4
OpenEye OEToolkits 2.0.6S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71

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InChI

InChI 1.03InChI=1S/8Fe.9S

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InChIKey

InChI 1.03CSVVAMDLRWBOEA-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-6eno:
Double cubane cluster oxidoreductase

PDB-7yyl:
nucleotide-free DCCP:DCCP-R complex

PDB-7yzm:
MgADPNP-bound DCCP:DCCP-R complex

PDB-7yzq:
MgADP-AlF4-bound DCCP:DCCP-R complex

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