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- ChemComp-LGD: 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGD
NameName: 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one
Synonyms: 1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE
Commentagonist, hormone*YM

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Chemical information

Composition
Formula: C14H9F9N2O / Number of atoms: 35 / Formula weight: 392.22 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGD
History
Create componentAug 1, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04FC(F)(F)CN(c2ccc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F
CACTVS 3.341FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)

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InChIKey

InChI 1.03ULBPQWIGZUGPHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one
OpenEye OEToolkits 1.5.06-(bis(2,2,2-trifluoroethyl)amino)-4-(trifluoromethyl)-1H-quinolin-2-one

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PDB entries

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PDB-2hvc:
The Crystal Structure of Ligand-binding Domain (LBD) of human Androgen Receptor in Complex with a selective modulator LGD2226

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