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- ChemComp-JHB: 7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHB
NameName: 7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one

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Chemical information

Composition
Formula: C24H17ClF3NO2 / Number of atoms: 48 / Formula weight: 443.845 / Formal charge: 0
Others

6qtd
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JHB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QTD
History
Create componentFeb 25, 2019
Initial releaseJun 30, 2021
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

CACTVS 3.385CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)

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InChIKey

InChI 1.03GGVLPENGSGQOOU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6zft:
Crystal structure of bovine cytochrome bc1 in complex with quinolone inhibitor CK-2-68

PDB-7tz6:
Structure of mitochondrial bc1 in complex with ck-2-68

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