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- ChemComp-I2Q: 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quin... -

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Basic information

EntryDatabase: PDB chemical components / ID: I2Q
NameName: 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
Synonyms: 3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one

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Chemical information

Composition
Formula: C24H18F3NO2 / Number of atoms: 48 / Formula weight: 409.4 / Formal charge: 0
Others

7r3v

Type: non-polymer / PDB classification: HETAIN / Three letter code: I2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R3V
History
Create componentFeb 9, 2022
Initial releaseAug 10, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.06InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)

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InChIKey

InChI 1.06AYYGEPUZBKGCLO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7r3v:
Crystal structure of bovine Cytochrome bc1 in complex with inhibitor CK-2-67.

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