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- ChemComp-JAG: 2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JAG
NameName: 2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one

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Chemical information

Composition
Formula: C23H20F3NO3 / Number of atoms: 50 / Formula weight: 415.405 / Formal charge: 0
Others

6qko
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JAG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QKO
History
Create componentJan 30, 2019
Initial releaseJul 22, 2020
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=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC1=NC2=C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H20F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h6-13,21H,2-5H2,1H3/t21-/m1/s1

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InChIKey

InChI 1.03VUKDUSVBXDIIJP-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-6xvf:
Crystal structure of bovine cytochrome bc1 in complex with tetrahydro-quinolone inhibitor JAG021

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