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- ChemComp-L57: ({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: L57
NameName: ({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid

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Chemical information

Composition
Formula: C15H11Cl2NO3 / Number of atoms: 32 / Formula weight: 324.159 / Formal charge: 0
Others

5e4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E4O
History
Create componentOct 7, 2015
Initial releaseMar 23, 2016
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 12.01Clc2c(cc(/C(c1ccccc1)=N\OCC(O)=O)cc2)Cl
CACTVS 3.385OC(=O)CON=C(c1ccccc1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=NOCC(=O)O)c2ccc(c(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)CO\N=C(c1ccccc1)/c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.9.2c1ccc(cc1)/C(=N/OCC(=O)O)/c2ccc(c(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H11Cl2NO3/c16-12-7-6-11(8-13(12)17)15(18-21-9-14(19)20)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)/b18-15-

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InChIKey

InChI 1.03MCSPXNMZLCEQOD-SDXDJHTJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid
OpenEye OEToolkits 1.9.22-[(Z)-[(3,4-dichlorophenyl)-phenyl-methylidene]amino]oxyethanoic acid

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PDB entries

Showing all 1 items

PDB-5e4o:
Human transthyretin (TTR) complexed with (Z)-((3,4-Dichloro-phenyl)-methyleneaminooxy)-acetic acid

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