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- ChemComp-F5A: 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: F5A
NameName: 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid

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Chemical information

Composition
Formula: C17H15ClO4 / Number of atoms: 37 / Formula weight: 318.752 / Formal charge: 0
Others

6j6s
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F5A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J6S
History
Create componentJan 23, 2019
Initial releaseNov 11, 2020
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

ACDLabs 12.01C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O
CACTVS 3.385CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)

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InChIKey

InChI 1.03MQOBSOSZFYZQOK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
OpenEye OEToolkits 2.0.62-[4-(4-chlorophenyl)carbonylphenoxy]-2-methyl-propanoic acid

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PDB entries

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X-ray structure of human PPARalpha ligand binding domain-GW9662-fenofibric acid co-crystals obtained by delipidation and co-crystallization

PDB-6lx4:
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PDB-7bq0:
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PDB-7wgp:
X-ray structure of human PPAR gamma ligand binding domain-fenofibric acid co-crystals obtained by co-crystallization

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