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- ChemComp-WDI: (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(... -

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Basic information

EntryDatabase: PDB chemical components / ID: WDI
NameName: (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one

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Chemical information

Composition
Formula: C13H11F3O2 / Number of atoms: 29 / Formula weight: 256.22 / Formal charge: 0
Others

7fz2

Type: non-polymer / PDB classification: HETAIN / Three letter code: WDI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZ2
History
Create componentMay 12, 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)c1ccc(cc1)C1CC(O)=CC(=O)C1
CACTVS 3.385OC1=CC(=O)C[CH](C1)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CC(=CC(=O)C2)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=O)C[C@H](C1)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H]2CC(=CC(=O)C2)O)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1

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InChIKey

InChI 1.06GBQFDYLJNZTZOS-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
OpenEye OEToolkits 2.0.7(5~{S})-3-oxidanyl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

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PDB entries

Showing all 1 items

PDB-7fz2:
Crystal Structure of human FABP4 in complex with [3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] acetate, i.e. SMILES [C@H]1(c2ccc(cc2)C(F)(F)F)CC(=CC(=O)C1)OC(=O)C with IC50=0.833 microM

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