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- ChemComp-YOM: 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,... -

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Basic information

EntryDatabase: PDB chemical components / ID: YOM
NameName: 2,2'-[1,2-phenylenebis(nitrilomethylidyne)]bis[phenolato]](2-)-N,N',O,O']-iron
Synonyms: SALOPHEN IRON CHELATE

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Chemical information

Composition
Formula: C20H14FeN2O2 / Number of atoms: 39 / Formula weight: 370.182 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YOM
History
Create componentMar 15, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
CACTVS 3.341O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]135
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2

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SMILES CANONICAL

CACTVS 3.341O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe@]135
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2

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InChI

InChI 1.03InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;

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InChIKey

InChI 1.03BSPYTUHYTMXMCB-JKBLJYNNSA-L

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PDB entries

Showing all 2 items

PDB-1wzg:
Crystal Structure Of An Artificial Metalloprotein: Fe(Salophen)/Wild Type Heme oxygenase

PDB-3w8m:
Crystal Structure of HasAp with Iron Salophen

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