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- ChemComp-943: 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 943
NameName: 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid

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Chemical information

Composition
Formula: C18H12Cl2N2O2 / Number of atoms: 36 / Formula weight: 359.206 / Formal charge: 0
Others

7wcv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 943 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WCV
History
Create componentJan 1, 2022
Initial releaseJul 6, 2022
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 3.385OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3ccncc3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2Cl)c3ccncc3)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3ccncc3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2Cl)c3ccncc3)Cl

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InChI

InChI 1.03InChI=1S/C18H12Cl2N2O2/c19-14-9-12(11-5-7-21-8-6-11)10-15(20)17(14)22-16-4-2-1-3-13(16)18(23)24/h1-10,22H,(H,23,24)

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InChIKey

InChI 1.03GSNZPZDSMBVGPU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wcv:
Co-crystal structure of FTO bound to 6e

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