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- ChemComp-KXO: 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: KXO
NameName: 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C19H19F4N3O / Number of atoms: 46 / Formula weight: 381.367 / Formal charge: 0
Others

3kxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KXO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KXO
History
Create componentDec 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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

CACTVS 3.352Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.352Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)

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InChIKey

InChI 1.03LPUCBGGXXIUBAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3kxo:
An orally active inhibitor bound at the active site of HPGDS

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