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- ChemComp-JHE: 3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHE
NameName: 3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one

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Chemical information

Composition
Formula: C24H18F3NO3 / Number of atoms: 49 / Formula weight: 425.4 / Formal charge: 0
Others

6qth
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JHE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QTH
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(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3

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InChIKey

InChI 1.03ZSBSILZBHTWRSX-UHFFFAOYSA-N

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PDB entries

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PDB-6zfu:
Crystal structure of bovine cytochrome bc1 in complex with quinolone inhibitor RKA066

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