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- ChemComp-WOB: 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: WOB
NameName: 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C15H8ClF6NO3 / Number of atoms: 34 / Formula weight: 399.672 / Formal charge: 0
Others

7g1i

Type: non-polymer / PDB classification: HETAIN / Three letter code: WOB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1I
History
Create componentMay 15, 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)c1ccc(Cl)cc1
CACTVS 3.385OC(=O)c1cc(c(OCC(F)(F)F)nc1C(F)(F)F)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(c(OCC(F)(F)F)nc1C(F)(F)F)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O)Cl

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InChI

InChI 1.06InChI=1S/C15H8ClF6NO3/c16-8-3-1-7(2-4-8)9-5-10(13(24)25)11(15(20,21)22)23-12(9)26-6-14(17,18)19/h1-5H,6H2,(H,24,25)

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InChIKey

InChI 1.06PHKSVXOVRCUPPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.75-(4-chlorophenyl)-2-(trifluoromethyl)-6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g1i:
Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-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)c1ccc(cc1)Cl with IC50=0.423267 microM

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