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- ChemComp-GW0: {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: GW0
NameName: {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
Synonyms: GW 0742
Commentagonist*YM

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Chemical information

Composition
Formula: C21H17F4NO3S2 / Number of atoms: 48 / Formula weight: 471.488 / Formal charge: 0
Others

3tkm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GW0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TKM
History
Create componentSep 2, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / 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 12.01O=C(O)COc3c(cc(SCc1sc(nc1C)c2cc(F)c(cc2)C(F)(F)F)cc3)C
CACTVS 3.370Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 1.7.2Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(c(c3)F)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 1.7.2Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(c(c3)F)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

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InChIKey

InChI 1.03HWVNEWGKWRGSRK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
OpenEye OEToolkits 1.7.22-[4-[[2-[3-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3tkm:
Crystal structure PPAR delta binding GW0742

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