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- ChemComp-5P3: 5-chloro-4-hydroxybiphenyl-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5P3
NameName: 5-chloro-4-hydroxybiphenyl-3-carboxylic acid / Synonyms: 5-Phenyl,3-chlorosalicylic acid

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Chemical information

Composition
Formula: C13H9ClO3 / Number of atoms: 26 / Formula weight: 248.662 / Formal charge: 0
Others

3nty

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5P3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NTY
History
Create componentJul 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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(C(=O)O)c1O)c2ccccc2
CACTVS 3.370OC(=O)c1cc(cc(Cl)c1O)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cc(cc(Cl)c1O)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)

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InChIKey

InChI 1.03RJMZIUFNDNYWDU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-4-hydroxybiphenyl-3-carboxylic acid
OpenEye OEToolkits 1.7.03-chloro-2-hydroxy-5-phenyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-3nty:
Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid

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