data_FKQ # _chem_comp.id FKQ _chem_comp.name "4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-18 _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 360.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKQ _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 6H37 _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 FKQ C3 C1 C 0 1 Y N N 16.611 26.588 4.593 -2.330 1.068 -1.441 C3 FKQ 1 FKQ C2 C2 C 0 1 Y N N 16.337 27.221 5.793 -3.514 0.375 -1.290 C2 FKQ 2 FKQ C1 C3 C 0 1 Y N N 15.958 26.468 6.892 -3.886 -0.100 -0.045 C1 FKQ 3 FKQ S1 S1 S 0 1 N N N 15.656 27.271 8.439 -5.400 -0.984 0.139 S1 FKQ 4 FKQ O1 O1 O 0 1 N N N 16.907 27.803 8.890 -5.777 -0.854 1.503 O1 FKQ 5 FKQ O2 O2 O 0 1 N N N 14.562 28.175 8.242 -6.233 -0.582 -0.939 O2 FKQ 6 FKQ C6 C4 C 0 1 Y N N 15.844 25.090 6.796 -3.076 0.114 1.055 C6 FKQ 7 FKQ C5 C5 C 0 1 Y N N 16.119 24.468 5.590 -1.890 0.805 0.918 C5 FKQ 8 FKQ C4 C6 C 0 1 Y N N 16.507 25.207 4.478 -1.505 1.283 -0.336 C4 FKQ 9 FKQ C7 C7 C 0 1 N N N 16.779 24.532 3.167 -0.235 2.023 -0.491 C7 FKQ 10 FKQ O3 O3 O 0 1 N N N 16.415 25.060 2.131 -0.190 3.012 -1.198 O3 FKQ 11 FKQ N2 N1 N 0 1 N N N 17.375 23.328 3.178 0.873 1.603 0.150 N2 FKQ 12 FKQ C12 C8 C 0 1 N N N 18.364 22.982 4.209 2.109 2.397 0.110 C12 FKQ 13 FKQ C11 C9 C 0 1 N N N 19.776 23.336 3.771 3.254 1.502 -0.373 C11 FKQ 14 FKQ C8 C10 C 0 1 N N N 17.684 22.658 1.905 0.867 0.345 0.909 C8 FKQ 15 FKQ C9 C11 C 0 1 N N N 19.080 23.010 1.416 2.024 -0.532 0.419 C9 FKQ 16 FKQ C10 C12 C 0 1 N N N 20.140 22.646 2.456 3.335 0.260 0.517 C10 FKQ 17 FKQ O4 O4 O 0 1 N N N 20.055 21.239 2.675 3.547 0.665 1.871 O4 FKQ 18 FKQ C13 C13 C 0 1 Y N N 21.540 23.035 1.989 4.481 -0.610 0.068 C13 FKQ 19 FKQ C14 C14 C 0 1 Y N N 21.874 24.362 1.749 5.742 -0.422 0.603 C14 FKQ 20 FKQ C15 C15 C 0 1 Y N N 23.147 24.712 1.329 6.793 -1.220 0.191 C15 FKQ 21 FKQ C16 C16 C 0 1 Y N N 24.107 23.739 1.143 6.584 -2.204 -0.756 C16 FKQ 22 FKQ C17 C17 C 0 1 Y N N 23.794 22.417 1.376 5.323 -2.392 -1.291 C17 FKQ 23 FKQ C18 C18 C 0 1 Y N N 22.521 22.067 1.796 4.271 -1.599 -0.875 C18 FKQ 24 FKQ N1 N2 N 0 1 N N N 15.185 26.174 9.504 -5.063 -2.587 -0.102 N1 FKQ 25 FKQ H1 H1 H 0 1 N N N 16.909 27.174 3.736 -2.041 1.438 -2.414 H1 FKQ 26 FKQ H2 H2 H 0 1 N N N 16.418 28.295 5.872 -4.152 0.205 -2.145 H2 FKQ 27 FKQ H3 H3 H 0 1 N N N 15.543 24.507 7.654 -3.372 -0.259 2.024 H3 FKQ 28 FKQ H4 H4 H 0 1 N N N 16.031 23.394 5.512 -1.258 0.973 1.777 H4 FKQ 29 FKQ H5 H5 H 0 1 N N N 18.127 23.534 5.130 1.983 3.233 -0.579 H5 FKQ 30 FKQ H6 H6 H 0 1 N N N 18.312 21.901 4.405 2.333 2.776 1.107 H6 FKQ 31 FKQ H7 H7 H 0 1 N N N 20.483 23.017 4.551 3.071 1.200 -1.404 H7 FKQ 32 FKQ H8 H8 H 0 1 N N N 19.846 24.425 3.635 4.194 2.052 -0.317 H8 FKQ 33 FKQ H9 H9 H 0 1 N N N 16.950 22.972 1.148 0.993 0.557 1.970 H9 FKQ 34 FKQ H10 H10 H 0 1 N N N 17.619 21.569 2.049 -0.079 -0.173 0.750 H10 FKQ 35 FKQ H11 H11 H 0 1 N N N 19.284 22.457 0.487 2.090 -1.426 1.038 H11 FKQ 36 FKQ H12 H12 H 0 1 N N N 19.129 24.091 1.218 1.850 -0.818 -0.618 H12 FKQ 37 FKQ H13 H13 H 0 1 N N N 20.703 20.979 3.319 4.359 1.171 2.007 H13 FKQ 38 FKQ H14 H14 H 0 1 N N N 21.130 25.132 1.892 5.905 0.347 1.343 H14 FKQ 39 FKQ H15 H15 H 0 1 N N N 23.388 25.749 1.147 7.778 -1.073 0.609 H15 FKQ 40 FKQ H16 H16 H 0 1 N N N 25.100 24.012 0.816 7.405 -2.827 -1.079 H16 FKQ 41 FKQ H17 H17 H 0 1 N N N 24.543 21.652 1.231 5.160 -3.161 -2.032 H17 FKQ 42 FKQ H18 H18 H 0 1 N N N 22.287 21.028 1.976 3.286 -1.745 -1.293 H18 FKQ 43 FKQ H19 H19 H 0 1 N N N 15.011 26.616 10.384 -4.157 -2.868 -0.302 H19 FKQ 44 FKQ H20 H20 H 0 1 N N N 14.347 25.734 9.181 -5.773 -3.246 -0.042 H20 FKQ 45 # 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 FKQ C16 C15 DOUB Y N 1 FKQ C16 C17 SING Y N 2 FKQ C15 C14 SING Y N 3 FKQ C17 C18 DOUB Y N 4 FKQ C9 C8 SING N N 5 FKQ C9 C10 SING N N 6 FKQ C14 C13 DOUB Y N 7 FKQ C18 C13 SING Y N 8 FKQ C8 N2 SING N N 9 FKQ C13 C10 SING N N 10 FKQ O3 C7 DOUB N N 11 FKQ C10 O4 SING N N 12 FKQ C10 C11 SING N N 13 FKQ C7 N2 SING N N 14 FKQ C7 C4 SING N N 15 FKQ N2 C12 SING N N 16 FKQ C11 C12 SING N N 17 FKQ C4 C3 DOUB Y N 18 FKQ C4 C5 SING Y N 19 FKQ C3 C2 SING Y N 20 FKQ C5 C6 DOUB Y N 21 FKQ C2 C1 DOUB Y N 22 FKQ C6 C1 SING Y N 23 FKQ C1 S1 SING N N 24 FKQ O2 S1 DOUB N N 25 FKQ S1 O1 DOUB N N 26 FKQ S1 N1 SING N N 27 FKQ C3 H1 SING N N 28 FKQ C2 H2 SING N N 29 FKQ C6 H3 SING N N 30 FKQ C5 H4 SING N N 31 FKQ C12 H5 SING N N 32 FKQ C12 H6 SING N N 33 FKQ C11 H7 SING N N 34 FKQ C11 H8 SING N N 35 FKQ C8 H9 SING N N 36 FKQ C8 H10 SING N N 37 FKQ C9 H11 SING N N 38 FKQ C9 H12 SING N N 39 FKQ O4 H13 SING N N 40 FKQ C14 H14 SING N N 41 FKQ C15 H15 SING N N 42 FKQ C16 H16 SING N N 43 FKQ C17 H17 SING N N 44 FKQ C18 H18 SING N N 45 FKQ N1 H19 SING N N 46 FKQ N1 H20 SING N N 47 # 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 FKQ InChI InChI 1.03 "InChI=1S/C18H20N2O4S/c19-25(23,24)16-8-6-14(7-9-16)17(21)20-12-10-18(22,11-13-20)15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H2,19,23,24)" FKQ InChIKey InChI 1.03 XEMCUUOBNNOBLG-UHFFFAOYSA-N FKQ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3" FKQ SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3" FKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2(CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)O" FKQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2(CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)O" # 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 FKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-oxidanyl-4-phenyl-piperidin-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 FKQ "Create component" 2018-07-18 RCSB FKQ "Initial release" 2018-12-19 RCSB #