data_KXO # _chem_comp.id KXO _chem_comp.name "6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F4 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 381.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXO _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 3KXO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 KXO C4 C4 C 0 1 Y N N 20.704 -0.057 16.834 2.331 2.480 -0.249 C4 KXO 1 KXO C5 C5 C 0 1 Y N N 19.343 -0.264 16.804 3.564 1.862 -0.310 C5 KXO 2 KXO C6 C6 C 0 1 Y N N 16.206 1.484 17.753 5.080 -1.537 0.181 C6 KXO 3 KXO C7 C7 C 0 1 Y N N 20.258 2.040 17.864 1.384 0.345 0.352 C7 KXO 4 KXO C8 C8 C 0 1 N N N 25.522 -0.442 16.547 -3.406 1.359 1.535 C8 KXO 5 KXO C10 C10 C 0 1 N N N 27.027 -0.458 16.756 -3.578 -0.052 0.967 C10 KXO 6 KXO C13 C13 C 0 1 Y N N 17.072 0.488 17.360 4.975 -0.175 -0.095 C13 KXO 7 KXO C15 C15 C 0 1 Y N N 21.159 1.121 17.381 1.213 1.706 0.093 C15 KXO 8 KXO C17 C17 C 0 1 N N N 24.816 0.378 17.606 -2.524 2.180 0.590 C17 KXO 9 KXO C1 C1 C 0 1 Y N N 15.183 -0.988 17.106 7.343 -0.076 -0.489 C1 KXO 10 KXO C2 C2 C 0 1 Y N N 16.537 -0.744 17.042 6.116 0.554 -0.431 C2 KXO 11 KXO C3 C3 C 0 1 Y N N 14.331 0.010 17.510 7.442 -1.429 -0.220 C3 KXO 12 KXO C9 C9 C 0 1 N N N 25.173 -0.120 18.988 -3.164 2.206 -0.800 C9 KXO 13 KXO C11 C11 C 0 1 N N N 26.670 -0.059 19.222 -3.343 0.770 -1.300 C11 KXO 14 KXO C12 C12 C 0 1 N N N 27.408 -2.306 18.422 -4.501 -1.314 -0.881 C12 KXO 15 KXO C14 C14 C 0 1 Y N N 14.854 1.240 17.829 6.314 -2.158 0.119 C14 KXO 16 KXO C16 C16 C 0 1 Y N N 18.502 0.702 17.321 3.656 0.498 -0.032 C16 KXO 17 KXO C18 C18 C 0 1 N N N 22.596 1.408 17.445 -0.126 2.322 0.177 C18 KXO 18 KXO C19 C19 C 0 1 N N N 28.855 -2.740 18.451 -5.758 -1.851 -0.193 C19 KXO 19 KXO N20 N20 N 0 1 Y N N 18.934 1.854 17.854 2.577 -0.206 0.289 N20 KXO 20 KXO N21 N21 N 0 1 N N N 23.392 0.287 17.413 -1.195 1.569 0.507 N21 KXO 21 KXO N22 N22 N 0 1 N N N 27.356 -0.845 18.161 -4.194 0.027 -0.363 N22 KXO 22 KXO O23 O23 O 0 1 N N N 22.981 2.566 17.529 -0.266 3.508 -0.050 O23 KXO 23 KXO F24 F24 F 0 1 N N N 14.030 2.223 18.212 6.419 -3.477 0.391 F24 KXO 24 KXO F25 F25 F 0 1 N N N 29.586 -1.942 19.278 -5.495 -2.051 1.167 F25 KXO 25 KXO F26 F26 F 0 1 N N N 28.945 -4.011 18.924 -6.799 -0.927 -0.335 F26 KXO 26 KXO F27 F27 F 0 1 N N N 29.404 -2.713 17.201 -6.128 -3.065 -0.780 F27 KXO 27 KXO H4 H4 H 0 1 N N N 21.390 -0.793 16.442 2.231 3.536 -0.454 H4 KXO 28 KXO H5 H5 H 0 1 N N N 18.938 -1.171 16.381 4.447 2.427 -0.570 H5 KXO 29 KXO H6 H6 H 0 1 N N N 16.590 2.462 18.003 4.201 -2.105 0.445 H6 KXO 30 KXO H7 H7 H 0 1 N N N 20.641 2.963 18.274 0.529 -0.260 0.616 H7 KXO 31 KXO H8 H8 H 0 1 N N N 25.307 -0.004 15.561 -4.382 1.835 1.628 H8 KXO 32 KXO H8A H8A H 0 1 N N N 25.148 -1.476 16.594 -2.934 1.301 2.516 H8A KXO 33 KXO H10 H10 H 0 1 N N N 27.479 -1.186 16.066 -2.602 -0.533 0.887 H10 KXO 34 KXO H10A H10A H 0 0 N N N 27.430 0.546 16.555 -4.217 -0.635 1.630 H10A KXO 35 KXO H17 H17 H 0 1 N N N 25.137 1.426 17.515 -2.434 3.198 0.969 H17 KXO 36 KXO H1 H1 H 0 1 N N N 14.793 -1.959 16.840 8.225 0.487 -0.753 H1 KXO 37 KXO H2 H2 H 0 1 N N N 17.199 -1.540 16.734 6.040 1.610 -0.645 H2 KXO 38 KXO H3 H3 H 0 1 N N N 13.268 -0.169 17.576 8.403 -1.919 -0.275 H3 KXO 39 KXO H9 H9 H 0 1 N N N 24.669 0.511 19.735 -4.136 2.695 -0.744 H9 KXO 40 KXO H9A H9A H 0 1 N N N 24.839 -1.163 19.089 -2.519 2.753 -1.488 H9A KXO 41 KXO H11 H11 H 0 1 N N N 27.008 0.987 19.185 -3.812 0.785 -2.284 H11 KXO 42 KXO H11A H11A H 0 0 N N N 26.908 -0.483 20.209 -2.369 0.286 -1.369 H11A KXO 43 KXO H12 H12 H 0 1 N N N 26.934 -2.528 19.389 -3.663 -1.981 -0.681 H12 KXO 44 KXO H12A H12A H 0 0 N N N 26.874 -2.845 17.626 -4.672 -1.257 -1.956 H12A KXO 45 KXO HN21 HN21 H 0 0 N N N 22.974 -0.607 17.253 -1.084 0.623 0.688 HN21 KXO 46 # 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 KXO C5 C4 DOUB Y N 1 KXO C4 C15 SING Y N 2 KXO C4 H4 SING N N 3 KXO C5 C16 SING Y N 4 KXO C5 H5 SING N N 5 KXO C13 C6 DOUB Y N 6 KXO C6 C14 SING Y N 7 KXO C6 H6 SING N N 8 KXO C15 C7 DOUB Y N 9 KXO N20 C7 SING Y N 10 KXO C7 H7 SING N N 11 KXO C8 C10 SING N N 12 KXO C8 C17 SING N N 13 KXO C8 H8 SING N N 14 KXO C8 H8A SING N N 15 KXO C10 N22 SING N N 16 KXO C10 H10 SING N N 17 KXO C10 H10A SING N N 18 KXO C2 C13 SING Y N 19 KXO C16 C13 SING Y N 20 KXO C15 C18 SING N N 21 KXO N21 C17 SING N N 22 KXO C17 C9 SING N N 23 KXO C17 H17 SING N N 24 KXO C2 C1 DOUB Y N 25 KXO C1 C3 SING Y N 26 KXO C1 H1 SING N N 27 KXO C2 H2 SING N N 28 KXO C3 C14 DOUB Y N 29 KXO C3 H3 SING N N 30 KXO C9 C11 SING N N 31 KXO C9 H9 SING N N 32 KXO C9 H9A SING N N 33 KXO N22 C11 SING N N 34 KXO C11 H11 SING N N 35 KXO C11 H11A SING N N 36 KXO N22 C12 SING N N 37 KXO C12 C19 SING N N 38 KXO C12 H12 SING N N 39 KXO C12 H12A SING N N 40 KXO C14 F24 SING N N 41 KXO C16 N20 DOUB Y N 42 KXO N21 C18 SING N N 43 KXO C18 O23 DOUB N N 44 KXO F27 C19 SING N N 45 KXO C19 F26 SING N N 46 KXO C19 F25 SING N N 47 KXO N21 HN21 SING N N 48 # 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 KXO SMILES_CANONICAL CACTVS 3.352 "Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KXO SMILES CACTVS 3.352 "Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KXO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KXO SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KXO InChI InChI 1.03 "InChI=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)" KXO InChIKey InChI 1.03 LPUCBGGXXIUBAZ-UHFFFAOYSA-N # 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 KXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KXO "Create component" 2009-12-09 RCSB KXO "Modify aromatic_flag" 2011-06-04 RCSB KXO "Modify descriptor" 2011-06-04 RCSB #