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- ChemComp-CJZ: 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: CJZ
NameName: 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid

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Chemical information

Composition
Formula: C13H9Cl2NO3 / Number of atoms: 28 / Formula weight: 298.121 / Formal charge: 0
Others

3m1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M1O
History
Create componentMar 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Clc1cc(cc(Cl)c1O)Nc2ccccc2C(=O)O
CACTVS 3.370OC(=O)c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl

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InChI

InChI 1.03InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19)

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InChIKey

InChI 1.03AKTRZQGZDAYEOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
OpenEye OEToolkits 1.7.02-[(3,5-dichloro-4-hydroxy-phenyl)amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3m1o:
Human Transthyretin (TTR) complexed with 2-((3,5-dichloro-4-hydroxyphenyl)amino)benzoic acid

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