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- ChemComp-TXO: 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: TXO
NameName: 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C15H9F6NO4 / Number of atoms: 35 / Formula weight: 381.227 / Formal charge: 0
Others

7fxs

Type: non-polymer / PDB classification: HETAIN / Three letter code: TXO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXS
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)Oc1ccccc1
CACTVS 3.385OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O

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InChI

InChI 1.06InChI=1S/C15H9F6NO4/c16-14(17,18)7-25-12-10(26-8-4-2-1-3-5-8)6-9(13(23)24)11(22-12)15(19,20)21/h1-6H,7H2,(H,23,24)

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InChIKey

InChI 1.06XNHJSACITZKERU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.75-phenoxy-2-(trifluoromethyl)-6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-7fxs:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)Oc1ccccc1 with IC50=2.33933 microM

PDB-7g0i:
Crystal Structure of human FABP4 in complex with 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)Oc1ccccc1 with IC50=0.110217 microM

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