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- ChemComp-EHU: 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EHU
NameName: 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid

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Chemical information

Composition
Formula: C20H17ClN2O2 / Number of atoms: 42 / Formula weight: 352.814 / Formal charge: 0
Others

6lju

Type: non-polymer / PDB classification: HETAIN / Three letter code: EHU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LJU
History
Create componentDec 24, 2019
Initial releaseApr 15, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3
OpenEye OEToolkits 2.0.7CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O

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SMILES CANONICAL

CACTVS 3.385CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3
OpenEye OEToolkits 2.0.7CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O

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InChI

InChI 1.03InChI=1S/C20H17ClN2O2/c1-22-17-12-11-16(18(19(17)21)13-7-3-2-4-8-13)23-15-10-6-5-9-14(15)20(24)25/h2-12,22-23H,1H3,(H,24,25)

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InChIKey

InChI 1.03RZIPOOPDWJBCHO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lju:
Crystal structure of human FABP4 in complex with a novel inhibitor

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