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- ChemComp-YOL: [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOL... -

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Basic information

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

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Chemical information

Composition
Formula: C21H14FeN2O4 / Number of atoms: 42 / Formula weight: 414.192 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YOL
History
Create componentMar 9, 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 10.04O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6
CACTVS 3.341OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+;

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InChIKey

InChI 1.03AYPNHSRYHHHKFU-HPUGBGFMSA-L

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PDB entries

Showing all 1 items

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

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