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- ChemComp-YOK: [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[P... -

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Basic information

EntryDatabase: PDB chemical components / ID: YOK
NameName: [[2,2'-[4-carboxyethyl-1,2-phenylenebis(nitrilomethylidyne)]bis[phenolato]](2-)-N,N',O,O']-iron
Synonyms: SALOPHEN-10-PROPIONATE IRON CHELATE

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Chemical information

Composition
Formula: C23H18FeN2O4 / Number of atoms: 48 / Formula weight: 442.245 / Formal charge: 2
Others

1wzd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YOK / Model coordinates PDB-ID: 1WZD
History
Create componentMar 9, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)CCc6cc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)cc6
CACTVS 3.341OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@]35O2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27;/h1-9,11,13-15,26-27H,10,12H2,(H,28,29);/q;+4/p-2/b24-14+,25-15+;

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InChIKey

InChI 1.03WYZUQFGBWINJOI-KVUHSHOZSA-L

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PDB entries

Showing all 1 items

PDB-1wzd:
Crystal Structure Of An Artificial Metalloprotein: Fe(10-CH2CH2COOH-Salophen)/Wild Type Heme oxygenase

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