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- ChemComp-WA4: 5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: WA4
NameName: 5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol

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Chemical information

Composition
Formula: C11H5F6NOS2 / Number of atoms: 26 / Formula weight: 345.284 / Formal charge: 0
Others

7fyy

Type: non-polymer / PDB classification: HETAIN / Three letter code: WA4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYY
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)Sc1cc(SC(F)(F)F)c2cccnc2c1O
CACTVS 3.385Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12
OpenEye OEToolkits 2.0.7c1cc2c(cc(c(c2nc1)O)SC(F)(F)F)SC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12
OpenEye OEToolkits 2.0.7c1cc2c(cc(c(c2nc1)O)SC(F)(F)F)SC(F)(F)F

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InChI

InChI 1.06InChI=1S/C11H5F6NOS2/c12-10(13,14)20-6-4-7(21-11(15,16)17)9(19)8-5(6)2-1-3-18-8/h1-4,19H

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InChIKey

InChI 1.06LXUZVSQMUCQOSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
OpenEye OEToolkits 2.0.75,7-bis(trifluoromethylsulfanyl)quinolin-8-ol

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PDB entries

Showing all 1 items

PDB-7fyy:
Crystal Structure of human FABP4 in complex with 5,7-bis(trifluoromethylsulfanyl)quinolin-8-ol, i.e. SMILES c1(c2c(c(c(c1)SC(F)(F)F)O)nccc2)SC(F)(F)F with IC50=0.047 microM

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