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- ChemComp-NWN: hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron -

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Basic information

EntryDatabase: PDB chemical components / ID: NWN
NameName: hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron

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Chemical information

Composition
Formula: C3H4FeN2NiO / Number of atoms: 12 / Formula weight: 198.615 / Formal charge: 1
Others

4u9h

Type: non-polymer / PDB classification: HETAIN / Three letter code: NWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U9H
History
Create componentAug 8, 2014
Initial releaseJan 21, 2015
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

ACDLabs 12.01[Ni+2][H-][Fe](C#N)(C#N)CO
CACTVS 3.385[Ni++][H-][Fe](CO)(C#N)C#N
OpenEye OEToolkits 1.7.6[H-]([Fe](CO)(C#N)C#N)[Ni+2]

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SMILES CANONICAL

CACTVS 3.385[Ni++][H-][Fe](CO)(C#N)C#N
OpenEye OEToolkits 1.7.6[H-]([Fe](CO)(C#N)C#N)[Ni+2]

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InChI

InChI 1.03InChI=1S/2CN.CH3O.Fe.Ni.H/c3*1-2;;;/h;;2H,1H2;;;/q;;;;+2;-1

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InChIKey

InChI 1.03ZUFDVORDBCYGRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron

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PDB entries

Showing all 2 items

PDB-4u9h:
Ultra High Resolution Structure Of The Ni-R State Of [Nife]Hydrogenase From Desulufovibrio Vulgaris Miyazaki F

PDB-4u9i:
High Resolution Structure Of The Ni-R State Of [Nife]Hydrogenase From Desulufovibrio Vulgaris Miyazaki F

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