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- ChemComp-735: 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 735
NameName: 2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid

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Chemical information

Composition
Formula: C23H21F3N2O4S / Number of atoms: 54 / Formula weight: 478.484 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 735 / Ideal coordinates details: Corina
History
Create componentMar 21, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C
CACTVS 3.341Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

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InChIKey

InChI 1.03ILUPZUOBHCUBKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid
OpenEye OEToolkits 1.5.02-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]methyl]phenoxy]propanoic acid

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PDB entries

Showing all 1 items

PDB-2p54:
a crystal structure of PPAR alpha bound with SRC1 peptide and GW735

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