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- ChemComp-MGZ: (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MGZ
NameName: (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
Synonyms: Metaglidasen

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Chemical information

Composition
Formula: C15H10ClF3O3 / Number of atoms: 32 / Formula weight: 330.686 / Formal charge: 0
Others

4pvu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MGZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PVU
History
Create componentApr 8, 2014
Initial releaseFeb 11, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / 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 12.01Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O
CACTVS 3.385OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O[C@H](c2ccc(cc2)Cl)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m1/s1

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InChIKey

InChI 1.03DDTQLPXXNHLBAB-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
OpenEye OEToolkits 1.7.6(2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4pvu:
Crystal structure of the complex between PPARgamma-LBD and the R enantiomer of Mbx-102 (Metaglidasen)

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