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- ChemComp-JKZ: 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JKZ
NameName: 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

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Chemical information

Composition
Formula: C9H8F3NO / Number of atoms: 22 / Formula weight: 203.161 / Formal charge: 0
Others

3nk8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NK8
History
Create componentJun 25, 2010
Modify descriptorJun 4, 2011
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

ACDLabs 12.01FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2
CACTVS 3.370FC(F)(F)C1=CC(=O)NC2=C1CCC2
OpenEye OEToolkits 1.7.0C1CC2=C(C1)NC(=O)C=C2C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)C1=CC(=O)NC2=C1CCC2
OpenEye OEToolkits 1.7.0C1CC2=C(C1)NC(=O)C=C2C(F)(F)F

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InChI

InChI 1.03InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14)

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InChIKey

InChI 1.03GSJGKNLMGQIWJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
OpenEye OEToolkits 1.7.04-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

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PDB entries

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PDB-3nk8:
Trypsin in complex with fluorine-containing fragment

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