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- ChemComp-EJ2: NI-FE REDUCED ACTIVE CENTER -

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Basic information

EntryDatabase: PDB chemical components / ID: EJ2
NameName: ni-fe reduced active center

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Chemical information

Composition
Formula: C3HFeN2NiO / Number of atoms: 9 / Formula weight: 195.591 / Formal charge: 1
Others

6fpi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FPI
History
Create componentMar 23, 2018
Other modificationMar 23, 2018
Other modificationMar 27, 2018
Initial releaseDec 19, 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 3.385[Ni][H+][Fe](C#N)(C#N)C#[O+]
OpenEye OEToolkits 2.0.6[H+]([Fe](C#N)(C#N)C#[O+])[Ni]

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SMILES CANONICAL

CACTVS 3.385[Ni][H+][Fe@@](C#N)(C#N)C#[O+]
OpenEye OEToolkits 2.0.6[H+]([Fe](C#N)(C#N)C#[O+])[Ni]

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InChI

InChI 1.03InChI=1S/2CN.CO.Fe.Ni/c3*1-2;;/q;;+1;;/p+1

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InChIKey

InChI 1.03JIXQCBCEPWXSQU-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(dicyano(oxidaniumylidynemethyl)ferrio)-nickelio-hydrogen(1+)

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PDB entries

Showing all 4 items

PDB-6fpi:
Structure of fully reduced Hydrogenase (Hyd-1) variant E28Q

PDB-6fpw:
Structure of fully reduced Hydrogenase (Hyd-1)

PDB-6g7r:
Structure of fully reduced variant E28Q of E. coli hydrogenase-1 at pH 8

PDB-6gal:
Structure of fully reduced Hydrogenase (Hyd-1) variant E28Q collected at pH 10

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