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- ChemComp-80Q: 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: 80Q
NameName: 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine

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Chemical information

Composition
Formula: C11H13F3N2O / Number of atoms: 30 / Formula weight: 246.229 / Formal charge: 0
Others

5fza

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FZA
History
Create componentMar 12, 2016
Initial releaseMar 30, 2016
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 3.385FC(F)(F)c1ccc(OC2CCNCC2)nc1
OpenEye OEToolkits 1.7.6c1cc(ncc1C(F)(F)F)OC2CCNCC2

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(OC2CCNCC2)nc1
OpenEye OEToolkits 1.7.6c1cc(ncc1C(F)(F)F)OC2CCNCC2

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InChI

InChI 1.03InChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9/h1-2,7,9,15H,3-6H2

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InChIKey

InChI 1.03KUDNJELAUXSOIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-piperidin-4-yloxy-5-(trifluoromethyl)pyridine

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PDB entries

Showing all 2 items

PDB-5fza:
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine (N10072a) (ligand modelled based on PANDDA event map)

PDB-7hjr:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000042783023

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