data_80Q # _chem_comp.id 80Q _chem_comp.name "2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-12 _chem_comp.pdbx_modified_date 2016-03-25 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 246.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 80Q _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5FZA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 80Q C01 C01 C 0 1 N N N 44.659 68.607 -0.540 -3.808 -0.985 -0.739 C01 80Q 1 80Q C02 C02 C 0 1 N N N 43.565 67.851 -1.263 -4.874 0.061 -1.073 C02 80Q 2 80Q N03 N03 N 0 1 N N N 42.191 68.410 -0.980 -5.240 0.795 0.145 N03 80Q 3 80Q C04 C04 C 0 1 N N N 41.916 68.499 0.465 -4.085 1.515 0.698 C04 80Q 4 80Q C05 C05 C 0 1 N N N 43.003 69.253 1.191 -2.995 0.513 1.084 C05 80Q 5 80Q C06 C06 C 0 1 N N N 44.385 68.686 0.899 -2.578 -0.284 -0.155 C06 80Q 6 80Q O07 O07 O 0 1 N N N 44.499 67.428 1.467 -1.601 -1.260 0.211 O07 80Q 7 80Q C08 C08 C 0 1 Y N N 45.352 67.530 2.592 -0.299 -0.884 0.145 C08 80Q 8 80Q C09 C09 C 0 1 Y N N 46.397 68.470 2.546 0.697 -1.789 0.488 C09 80Q 9 80Q C10 C10 C 0 1 Y N N 47.288 68.602 3.664 2.021 -1.393 0.415 C10 80Q 10 80Q C11 C11 C 0 1 Y N N 47.090 67.798 4.774 2.303 -0.098 -0.000 C11 80Q 11 80Q C12 C12 C 0 1 Y N N 46.014 66.868 4.778 1.262 0.748 -0.326 C12 80Q 12 80Q N13 N13 N 0 1 Y N N 45.180 66.758 3.683 0.009 0.340 -0.252 N13 80Q 13 80Q C14 C14 C 0 1 N N N 48.011 67.927 5.947 3.730 0.378 -0.094 C14 80Q 14 80Q F15 F15 F 0 1 N N N 48.659 66.759 6.172 4.227 0.111 -1.374 F15 80Q 15 80Q F16 F16 F 0 1 N N N 48.948 68.915 5.678 3.779 1.755 0.148 F16 80Q 16 80Q F17 F17 F 0 1 N N N 47.325 68.254 7.008 4.508 -0.291 0.857 F17 80Q 17 80Q H011 H011 H 0 0 N N N 45.617 68.089 -0.695 -4.205 -1.690 -0.009 H011 80Q 18 80Q H012 H012 H 0 0 N N N 44.723 69.626 -0.950 -3.526 -1.519 -1.646 H012 80Q 19 80Q H021 H021 H 0 0 N N N 43.753 67.908 -2.345 -4.481 0.757 -1.813 H021 80Q 20 80Q H022 H022 H 0 0 N N N 43.591 66.799 -0.941 -5.757 -0.437 -1.475 H022 80Q 21 80Q H06 H06 H 0 1 N N N 45.124 69.361 1.355 -2.157 0.393 -0.899 H06 80Q 22 80Q H03 H03 H 0 1 N N N 42.127 69.325 -1.377 -6.008 1.425 -0.029 H03 80Q 23 80Q H041 H041 H 0 0 N N N 40.959 69.020 0.615 -3.695 2.205 -0.051 H041 80Q 24 80Q H042 H042 H 0 0 N N N 41.849 67.482 0.879 -4.394 2.074 1.581 H042 80Q 25 80Q H051 H051 H 0 0 N N N 42.977 70.306 0.874 -2.132 1.048 1.480 H051 80Q 26 80Q H052 H052 H 0 0 N N N 42.816 69.191 2.273 -3.379 -0.169 1.843 H052 80Q 27 80Q H09 H09 H 0 1 N N N 46.529 69.091 1.672 0.442 -2.789 0.808 H09 80Q 28 80Q H10 H10 H 0 1 N N N 48.098 69.316 3.640 2.817 -2.075 0.677 H10 80Q 29 80Q H12 H12 H 0 1 N N N 45.848 66.244 5.643 1.476 1.756 -0.650 H12 80Q 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 80Q C01 C02 SING N N 1 80Q C01 C06 SING N N 2 80Q C02 N03 SING N N 3 80Q N03 C04 SING N N 4 80Q C04 C05 SING N N 5 80Q C05 C06 SING N N 6 80Q C06 O07 SING N N 7 80Q O07 C08 SING N N 8 80Q C08 C09 SING Y N 9 80Q C08 N13 DOUB Y N 10 80Q C09 C10 DOUB Y N 11 80Q C10 C11 SING Y N 12 80Q C11 C12 DOUB Y N 13 80Q C11 C14 SING N N 14 80Q C12 N13 SING Y N 15 80Q C14 F15 SING N N 16 80Q C14 F16 SING N N 17 80Q C14 F17 SING N N 18 80Q C01 H011 SING N N 19 80Q C01 H012 SING N N 20 80Q C02 H021 SING N N 21 80Q C02 H022 SING N N 22 80Q C06 H06 SING N N 23 80Q N03 H03 SING N N 24 80Q C04 H041 SING N N 25 80Q C04 H042 SING N N 26 80Q C05 H051 SING N N 27 80Q C05 H052 SING N N 28 80Q C09 H09 SING N N 29 80Q C10 H10 SING N N 30 80Q C12 H12 SING N N 31 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 80Q InChI InChI 1.03 "InChI=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" 80Q InChIKey InChI 1.03 KUDNJELAUXSOIL-UHFFFAOYSA-N 80Q SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(OC2CCNCC2)nc1" 80Q SMILES CACTVS 3.385 "FC(F)(F)c1ccc(OC2CCNCC2)nc1" 80Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(F)(F)F)OC2CCNCC2" 80Q SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(F)(F)F)OC2CCNCC2" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 80Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 80Q "Create component" 2016-03-12 EBI 80Q "Initial release" 2016-03-30 RCSB #