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- ChemComp-3CA: 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CA
NameName: 2',4'-dichloro-4-hydroxy-1,1'-biphenyl-3-carboxylic acid

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Chemical information

Composition
Formula: C13H8Cl2O3 / Number of atoms: 26 / Formula weight: 283.107 / Formal charge: 0
Others

2b77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3CA / Model coordinates PDB-ID: 2B77
History
Create componentOct 4, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / 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 10.04Clc2cc(Cl)ccc2c1ccc(O)c(C(=O)O)c1
CACTVS 3.341OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

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InChIKey

InChI 1.03SKAFZYDMDHPPJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042',4'-dichloro-4-hydroxybiphenyl-3-carboxylic acid
OpenEye OEToolkits 1.5.05-(2,4-dichlorophenyl)-2-hydroxy-benzoic acid

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PDB entries

Showing all 1 items

PDB-2b77:
Human transthyretin (TTR) complexed with Diflunisal analogues- TTR.2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID

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