data_FKE # _chem_comp.id FKE _chem_comp.name "4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-17 _chem_comp.pdbx_modified_date 2018-12-14 _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 344.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKE _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 6H2Z _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 FKE C1 C1 C 0 1 Y N N -5.166 2.379 15.554 -3.692 0.203 0.074 C1 FKE 1 FKE C2 C2 C 0 1 Y N N -6.017 3.399 15.159 -2.911 0.091 -1.062 C2 FKE 2 FKE C3 C3 C 0 1 Y N N -5.548 4.385 14.309 -1.738 -0.634 -1.027 C3 FKE 3 FKE C4 C4 C 0 1 Y N N -4.237 4.363 13.847 -1.340 -1.255 0.158 C4 FKE 4 FKE C5 C5 C 0 1 Y N N -3.396 3.336 14.259 -2.132 -1.138 1.301 C5 FKE 5 FKE C6 C6 C 0 1 Y N N -3.854 2.347 15.110 -3.301 -0.405 1.253 C6 FKE 6 FKE C7 C7 C 0 1 N N N -3.746 5.408 12.896 -0.086 -2.039 0.201 C7 FKE 7 FKE C8 C8 C 0 1 N N N -1.854 6.481 11.797 1.028 -0.247 -1.040 C8 FKE 8 FKE C9 C9 C 0 1 N N N -1.820 7.965 12.122 2.222 0.541 -0.491 C9 FKE 9 FKE C10 C10 C 0 1 N N N -1.044 8.231 13.412 3.504 -0.265 -0.711 C10 FKE 10 FKE C11 C11 C 0 1 N N N -1.685 7.403 14.524 3.412 -1.591 0.046 C11 FKE 11 FKE C12 C12 C 0 1 N N N -1.718 5.929 14.160 2.231 -2.403 -0.497 C12 FKE 12 FKE C13 C13 C 0 1 Y N N -1.034 9.716 13.762 4.685 0.522 -0.203 C13 FKE 13 FKE C14 C14 C 0 1 Y N N -1.968 10.588 13.214 4.750 0.888 1.128 C14 FKE 14 FKE C15 C15 C 0 1 Y N N -1.924 11.944 13.491 5.833 1.610 1.594 C15 FKE 15 FKE C16 C16 C 0 1 Y N N -0.948 12.451 14.322 6.851 1.965 0.729 C16 FKE 16 FKE C17 C17 C 0 1 Y N N -0.017 11.600 14.880 6.786 1.599 -0.602 C17 FKE 17 FKE C18 C18 C 0 1 Y N N -0.061 10.243 14.602 5.705 0.873 -1.068 C18 FKE 18 FKE S1 S1 S 0 1 N N N -5.777 1.071 16.572 -5.189 1.132 0.021 S1 FKE 19 FKE O1 O1 O 0 1 N N N -5.203 1.245 17.873 -5.461 1.531 1.357 O1 FKE 20 FKE O2 O2 O 0 1 N N N -7.204 1.064 16.453 -5.052 2.053 -1.052 O2 FKE 21 FKE O3 O3 O 0 1 N N N -4.525 5.934 12.120 -0.051 -3.096 0.799 O3 FKE 22 FKE N2 N1 N 0 1 N N N -2.435 5.697 12.898 1.017 -1.580 -0.423 N2 FKE 23 FKE N1 N2 N 0 1 N N N -5.238 -0.321 15.991 -6.399 0.087 -0.410 N1 FKE 24 FKE H1 H1 H 0 1 N N N -7.038 3.424 15.512 -3.220 0.571 -1.978 H1 FKE 25 FKE H2 H2 H 0 1 N N N -6.209 5.182 14.001 -1.129 -0.722 -1.915 H2 FKE 26 FKE H3 H3 H 0 1 N N N -2.374 3.310 13.911 -1.830 -1.616 2.221 H3 FKE 27 FKE H4 H4 H 0 1 N N N -3.193 1.554 15.427 -3.915 -0.314 2.137 H4 FKE 28 FKE H5 H5 H 0 1 N N N -2.460 6.328 10.892 0.103 0.276 -0.798 H5 FKE 29 FKE H6 H6 H 0 1 N N N -0.827 6.132 11.614 1.122 -0.346 -2.122 H6 FKE 30 FKE H7 H7 H 0 1 N N N -1.335 8.503 11.294 2.298 1.496 -1.012 H7 FKE 31 FKE H8 H8 H 0 1 N N N -2.851 8.330 12.242 2.082 0.717 0.575 H8 FKE 32 FKE H9 H9 H 0 1 N N N -0.006 7.894 13.275 3.631 -0.462 -1.776 H9 FKE 33 FKE H10 H10 H 0 1 N N N -1.103 7.532 15.448 4.335 -2.154 -0.093 H10 FKE 34 FKE H11 H11 H 0 1 N N N -2.714 7.756 14.687 3.261 -1.395 1.107 H11 FKE 35 FKE H12 H12 H 0 1 N N N -2.223 5.374 14.964 2.423 -2.678 -1.535 H12 FKE 36 FKE H13 H13 H 0 1 N N N -0.685 5.564 14.056 2.102 -3.305 0.102 H13 FKE 37 FKE H14 H14 H 0 1 N N N -2.739 10.202 12.563 3.955 0.610 1.804 H14 FKE 38 FKE H15 H15 H 0 1 N N N -2.657 12.607 13.055 5.884 1.896 2.634 H15 FKE 39 FKE H16 H16 H 0 1 N N N -0.913 13.509 14.535 7.697 2.530 1.093 H16 FKE 40 FKE H17 H17 H 0 1 N N N 0.747 11.992 15.535 7.581 1.877 -1.278 H17 FKE 41 FKE H18 H18 H 0 1 N N N 0.672 9.585 15.045 5.656 0.584 -2.107 H18 FKE 42 FKE H19 H19 H 0 1 N N N -5.576 -1.072 16.558 -6.196 -0.847 -0.578 H19 FKE 43 FKE H20 H20 H 0 1 N N N -5.563 -0.439 15.053 -7.310 0.408 -0.495 H20 FKE 44 # 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 FKE C8 C9 SING N N 1 FKE C8 N2 SING N N 2 FKE O3 C7 DOUB N N 3 FKE C9 C10 SING N N 4 FKE C7 N2 SING N N 5 FKE C7 C4 SING N N 6 FKE N2 C12 SING N N 7 FKE C14 C15 DOUB Y N 8 FKE C14 C13 SING Y N 9 FKE C10 C13 SING N N 10 FKE C10 C11 SING N N 11 FKE C15 C16 SING Y N 12 FKE C13 C18 DOUB Y N 13 FKE C4 C5 DOUB Y N 14 FKE C4 C3 SING Y N 15 FKE C12 C11 SING N N 16 FKE C5 C6 SING Y N 17 FKE C3 C2 DOUB Y N 18 FKE C16 C17 DOUB Y N 19 FKE C18 C17 SING Y N 20 FKE C6 C1 DOUB Y N 21 FKE C2 C1 SING Y N 22 FKE C1 S1 SING N N 23 FKE N1 S1 SING N N 24 FKE O2 S1 DOUB N N 25 FKE S1 O1 DOUB N N 26 FKE C2 H1 SING N N 27 FKE C3 H2 SING N N 28 FKE C5 H3 SING N N 29 FKE C6 H4 SING N N 30 FKE C8 H5 SING N N 31 FKE C8 H6 SING N N 32 FKE C9 H7 SING N N 33 FKE C9 H8 SING N N 34 FKE C10 H9 SING N N 35 FKE C11 H10 SING N N 36 FKE C11 H11 SING N N 37 FKE C12 H12 SING N N 38 FKE C12 H13 SING N N 39 FKE C14 H14 SING N N 40 FKE C15 H15 SING N N 41 FKE C16 H16 SING N N 42 FKE C17 H17 SING N N 43 FKE C18 H18 SING N N 44 FKE N1 H19 SING N N 45 FKE N1 H20 SING N N 46 # 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 FKE InChI InChI 1.03 "InChI=1S/C18H20N2O3S/c19-24(22,23)17-8-6-16(7-9-17)18(21)20-12-10-15(11-13-20)14-4-2-1-3-5-14/h1-9,15H,10-13H2,(H2,19,22,23)" FKE InChIKey InChI 1.03 JYNGEJUBPGKEKV-UHFFFAOYSA-N FKE SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(CC2)c3ccccc3" FKE SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(CC2)c3ccccc3" FKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N" FKE SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)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 FKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FKE "Create component" 2018-07-17 RCSB FKE "Initial release" 2018-12-19 RCSB #