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- ChemComp-1KF: (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KF
NameName: (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

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Chemical information

Composition
Formula: C25H27F3N2O3 / Number of atoms: 60 / Formula weight: 460.489 / Formal charge: 0
Others

7f80

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1KF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F80
History
Create componentJul 2, 2021
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1cnc(n1Cc2ccccc2OCCCC(C)CC(=O)O)c3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1cnc(n1Cc2ccccc2OCCC[C@@H](C)CC(=O)O)c3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1

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InChIKey

InChI 1.03FMOPHFSPINWSOV-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-7f80:
Co-crystal structure of Inhibitor compound MA-211 in complex with human PPARdelta LBD

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