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- ChemComp-TIL: [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CH... -

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Basic information

EntryDatabase: PDB chemical components / ID: TIL
NameName: [2-[5-carboxyethyl-2-phenolato(nitrilomethylidyne)][phenolato]]chromium(iii)

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Chemical information

Composition
Formula: C16H13CrNO4 / Number of atoms: 35 / Formula weight: 335.275 / Formal charge: 1
Others

2z68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z68
History
Create componentAug 10, 2007
Modify descriptorJun 4, 2011
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 3.341OC(=O)CCc1ccc2N|3=Cc4ccccc4O[Cr+]|3Oc2c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N]3c4ccc(cc4O[Cr+]3O2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCc1ccc2N|3=Cc4ccccc4O[Cr+]|3Oc2c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N]3c4ccc(cc4O[Cr+]3O2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H15NO4.Cr/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21;/h1-5,7,9-10,18-19H,6,8H2,(H,20,21);/q;+3/p-2/b17-10+;

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InChIKey

InChI 1.03PQEURDOLYHRQIK-LZMXEPDESA-L

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PDB entries

Showing all 1 items

PDB-2z68:
Crystal Structure Of An Artificial Metalloprotein: Cr[N-salicylidene-4-amino-3-hydroxyhydrocinnamic acid]/Wild Type Heme oxygenase

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