data_3UL # _chem_comp.id 3UL _chem_comp.name "N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-05 _chem_comp.pdbx_modified_date 2015-09-11 _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 349.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4WUA _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 3UL C1 C1 C 0 1 Y N N 50.428 -10.052 338.444 2.839 -1.662 0.016 C1 3UL 1 3UL C2 C2 C 0 1 Y N N 50.940 -11.298 338.724 3.379 -2.849 0.521 C2 3UL 2 3UL C3 C3 C 0 1 Y N N 52.292 -11.548 338.925 4.738 -3.068 0.406 C3 3UL 3 3UL C4 C4 C 0 1 Y N N 52.661 -9.319 338.597 5.053 -1.045 -0.657 C4 3UL 4 3UL C5 C5 C 0 1 Y N N 51.339 -9.028 338.370 3.707 -0.745 -0.585 C5 3UL 5 3UL C6 C6 C 0 1 Y N N 46.788 -10.851 337.860 -0.471 0.068 -0.208 C6 3UL 6 3UL C8 C7 C 0 1 Y N N 44.647 -9.883 337.282 -2.757 -0.642 -0.059 C8 3UL 7 3UL C9 C8 C 0 1 N N N 43.858 -8.625 336.972 -3.783 -1.745 -0.071 C9 3UL 8 3UL C12 C9 C 0 1 Y N N 46.137 -12.157 337.933 -0.874 1.391 -0.025 C12 3UL 9 3UL F2 F1 F 0 1 N N N 42.766 -8.888 336.354 -3.747 -2.402 -1.306 F2 3UL 10 3UL F F2 F 0 1 N N N 44.535 -7.750 336.267 -3.500 -2.657 0.951 F 3UL 11 3UL F1 F3 F 0 1 N N N 43.498 -8.022 338.088 -5.056 -1.200 0.130 F1 3UL 12 3UL C7 C10 C 0 1 Y N N 45.993 -9.764 337.524 -1.418 -0.945 -0.224 C7 3UL 13 3UL C10 C11 C 0 1 Y N N 44.024 -11.126 337.360 -3.155 0.668 0.132 C10 3UL 14 3UL C11 C12 C 0 1 Y N N 44.771 -12.262 337.699 -2.218 1.685 0.145 C11 3UL 15 3UL N2 N1 N 0 1 N N N 46.881 -13.289 338.203 0.076 2.419 -0.013 N2 3UL 16 3UL C17 C13 C 0 1 N N N 46.712 -13.991 339.478 -0.186 3.390 -1.082 C17 3UL 17 3UL C16 C14 C 0 1 N N N 47.740 -15.123 339.695 0.949 4.415 -1.131 C16 3UL 18 3UL C15 C15 C 0 1 N N N 48.117 -15.834 338.410 1.044 5.129 0.220 C15 3UL 19 3UL C14 C16 C 0 1 N N N 48.686 -14.867 337.376 1.269 4.090 1.322 C14 3UL 20 3UL C13 C17 C 0 1 N N N 47.646 -13.785 337.018 0.124 3.075 1.300 C13 3UL 21 3UL N1 N2 N 0 1 N N N 48.116 -10.847 338.144 0.886 -0.235 -0.381 N1 3UL 22 3UL C C18 C 0 1 N N N 48.978 -9.819 338.135 1.387 -1.386 0.111 C 3UL 23 3UL O O1 O 0 1 N N N 48.669 -8.719 337.785 0.647 -2.197 0.633 O 3UL 24 3UL N N3 N 0 1 Y N N 53.133 -10.560 338.879 5.521 -2.177 -0.168 N 3UL 25 3UL H1 H1 H 0 1 N N N 50.253 -12.128 338.791 2.743 -3.583 0.993 H1 3UL 26 3UL H2 H2 H 0 1 N N N 52.639 -12.552 339.117 5.165 -3.982 0.792 H2 3UL 27 3UL H3 H3 H 0 1 N N N 53.372 -8.508 338.548 5.731 -0.343 -1.119 H3 3UL 28 3UL H4 H4 H 0 1 N N N 51.024 -8.021 338.139 3.330 0.184 -0.987 H4 3UL 29 3UL H5 H5 H 0 1 N N N 46.450 -8.788 337.450 -1.109 -1.970 -0.366 H5 3UL 30 3UL H6 H6 H 0 1 N N N 42.966 -11.214 337.159 -4.202 0.899 0.260 H6 3UL 31 3UL H7 H7 H 0 1 N N N 44.284 -13.222 337.779 -2.533 2.707 0.294 H7 3UL 32 3UL H8 H8 H 0 1 N N N 46.819 -13.262 340.295 -0.248 2.870 -2.039 H8 3UL 33 3UL H9 H9 H 0 1 N N N 45.702 -14.427 339.505 -1.129 3.901 -0.886 H9 3UL 34 3UL H10 H10 H 0 1 N N N 47.310 -15.859 340.390 1.890 3.907 -1.341 H10 3UL 35 3UL H11 H11 H 0 1 N N N 48.650 -14.690 340.136 0.747 5.145 -1.915 H11 3UL 36 3UL H12 H12 H 0 1 N N N 47.220 -16.315 337.993 1.879 5.830 0.204 H12 3UL 37 3UL H13 H13 H 0 1 N N N 48.873 -16.600 338.635 0.118 5.671 0.412 H13 3UL 38 3UL H14 H14 H 0 1 N N N 48.955 -15.426 336.467 2.215 3.576 1.151 H14 3UL 39 3UL H15 H15 H 0 1 N N N 49.584 -14.384 337.788 1.296 4.588 2.292 H15 3UL 40 3UL H16 H16 H 0 1 N N N 48.171 -12.934 336.559 -0.820 3.587 1.485 H16 3UL 41 3UL H17 H17 H 0 1 N N N 46.934 -14.210 336.295 0.289 2.325 2.074 H17 3UL 42 3UL H18 H18 H 0 1 N N N 48.505 -11.733 338.395 1.464 0.382 -0.854 H18 3UL 43 # 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 3UL F C9 SING N N 1 3UL F2 C9 SING N N 2 3UL C9 C8 SING N N 3 3UL C9 F1 SING N N 4 3UL C13 C14 SING N N 5 3UL C13 N2 SING N N 6 3UL C8 C10 DOUB Y N 7 3UL C8 C7 SING Y N 8 3UL C10 C11 SING Y N 9 3UL C14 C15 SING N N 10 3UL C7 C6 DOUB Y N 11 3UL C11 C12 DOUB Y N 12 3UL O C DOUB N N 13 3UL C6 C12 SING Y N 14 3UL C6 N1 SING N N 15 3UL C12 N2 SING N N 16 3UL C N1 SING N N 17 3UL C C1 SING N N 18 3UL N2 C17 SING N N 19 3UL C5 C1 DOUB Y N 20 3UL C5 C4 SING Y N 21 3UL C15 C16 SING N N 22 3UL C1 C2 SING Y N 23 3UL C4 N DOUB Y N 24 3UL C2 C3 DOUB Y N 25 3UL N C3 SING Y N 26 3UL C17 C16 SING N N 27 3UL C2 H1 SING N N 28 3UL C3 H2 SING N N 29 3UL C4 H3 SING N N 30 3UL C5 H4 SING N N 31 3UL C7 H5 SING N N 32 3UL C10 H6 SING N N 33 3UL C11 H7 SING N N 34 3UL C17 H8 SING N N 35 3UL C17 H9 SING N N 36 3UL C16 H10 SING N N 37 3UL C16 H11 SING N N 38 3UL C15 H12 SING N N 39 3UL C15 H13 SING N N 40 3UL C14 H14 SING N N 41 3UL C14 H15 SING N N 42 3UL C13 H16 SING N N 43 3UL C13 H17 SING N N 44 3UL N1 H18 SING N N 45 # 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 3UL SMILES ACDLabs 12.01 "FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3" 3UL InChI InChI 1.03 "InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)" 3UL InChIKey InChI 1.03 DWFGGOFPIISJIT-UHFFFAOYSA-N 3UL SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1" 3UL SMILES CACTVS 3.385 "FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1" 3UL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3" 3UL SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3" # 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 3UL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide" 3UL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-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 3UL "Create component" 2014-11-05 PDBJ 3UL "Modify name" 2014-12-15 PDBJ 3UL "Initial release" 2015-09-16 RCSB #