data_K4H # _chem_comp.id K4H _chem_comp.name "4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-22 _chem_comp.pdbx_modified_date 2020-05-08 _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 373.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4H _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 6RHJ _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 K4H C1 C1 C 0 1 N N N -1.498 5.662 14.275 -2.010 0.703 1.404 C1 K4H 1 K4H C2 C2 C 0 1 N N N -1.791 7.029 14.935 -2.825 0.541 0.098 C2 K4H 2 K4H C3 C3 C 0 1 N N N -0.868 9.183 14.843 -3.981 -1.021 -1.269 C3 K4H 3 K4H C4 C4 C 0 1 Y N N -0.447 10.439 14.119 -5.302 -0.438 -0.836 C4 K4H 4 K4H C7 C5 C 0 1 Y N N 0.380 12.767 12.821 -7.720 0.635 -0.033 C7 K4H 5 K4H C10 C6 C 0 1 N N N -1.022 7.875 12.766 -1.768 -1.585 -0.482 C10 K4H 6 K4H C12 C7 C 0 1 N N N -2.203 5.828 11.947 -0.172 -1.086 1.367 C12 K4H 7 K4H C13 C8 C 0 1 Y N N -4.340 4.409 14.497 1.642 0.841 0.458 C13 K4H 8 K4H C16 C9 C 0 1 Y N N -5.416 2.178 15.928 4.250 0.116 -0.124 C16 K4H 9 K4H O2 O1 O 0 1 N N N -5.464 0.917 18.046 6.163 -1.545 0.225 O2 K4H 10 K4H S S1 S 0 1 N N N -6.021 0.832 16.728 5.910 -0.347 -0.495 S K4H 11 K4H O1 O2 O 0 1 N N N -7.419 0.883 16.586 6.049 -0.243 -1.905 O1 K4H 12 K4H N2 N1 N 0 1 N N N -5.435 -0.498 16.151 6.899 0.810 0.159 N2 K4H 13 K4H C15 C10 C 0 1 Y N N -4.029 2.307 15.638 3.547 0.922 -1.002 C15 K4H 14 K4H C14 C11 C 0 1 Y N N -3.522 3.398 14.929 2.247 1.287 -0.718 C14 K4H 15 K4H C17 C12 C 0 1 Y N N -6.217 3.252 15.536 3.656 -0.329 1.044 C17 K4H 16 K4H C18 C13 C 0 1 Y N N -5.707 4.327 14.792 2.357 0.029 1.340 C18 K4H 17 K4H C C14 C 0 1 N N N -3.809 5.574 13.731 0.251 1.233 0.772 C K4H 18 K4H O O3 O 0 1 N N N -4.579 6.472 13.479 -0.092 2.394 0.666 O K4H 19 K4H N N2 N 0 1 N N N -2.566 5.628 13.334 -0.636 0.302 1.175 N K4H 20 K4H C11 C15 C 0 1 N N N -2.097 7.315 11.851 -1.194 -2.097 0.820 C11 K4H 21 K4H N1 N3 N 0 1 N N N -1.652 8.199 14.051 -2.989 -0.831 -0.202 N1 K4H 22 K4H C9 C16 C 0 1 Y N N -1.359 11.148 13.308 -6.215 -1.223 -0.157 C9 K4H 23 K4H C8 C17 C 0 1 Y N N -0.939 12.315 12.656 -7.424 -0.687 0.244 C8 K4H 24 K4H C6 C18 C 0 1 Y N N 1.284 12.059 13.633 -6.810 1.419 -0.716 C6 K4H 25 K4H C5 C19 C 0 1 Y N N 0.872 10.892 14.285 -5.598 0.884 -1.113 C5 K4H 26 K4H H1 H1 H 0 1 N N N -1.560 4.835 14.997 -2.036 1.745 1.722 H1 K4H 27 K4H H2 H2 H 0 1 N N N -0.515 5.646 13.782 -2.445 0.076 2.183 H2 K4H 28 K4H H3 H3 H 0 1 N N N -1.095 7.155 15.778 -3.803 1.005 0.223 H3 K4H 29 K4H H4 H4 H 0 1 N N N -2.824 7.009 15.312 -2.296 1.029 -0.721 H4 K4H 30 K4H H5 H5 H 0 1 N N N -1.480 9.483 15.706 -4.102 -2.086 -1.468 H5 K4H 31 K4H H6 H6 H 0 1 N N N 0.043 8.679 15.197 -3.642 -0.518 -2.175 H6 K4H 32 K4H H7 H7 H 0 1 N N N 0.704 13.667 12.319 -8.667 1.053 0.278 H7 K4H 33 K4H H8 H8 H 0 1 N N N -0.230 7.126 12.916 -1.043 -0.934 -0.970 H8 K4H 34 K4H H9 H9 H 0 1 N N N -0.588 8.783 12.322 -2.001 -2.426 -1.135 H9 K4H 35 K4H H10 H10 H 0 1 N N N -2.981 5.441 11.273 0.776 -1.220 0.846 H10 K4H 36 K4H H11 H11 H 0 1 N N N -1.242 5.345 11.714 -0.025 -1.269 2.431 H11 K4H 37 K4H H12 H12 H 0 1 N N N -5.817 -1.276 16.651 6.516 1.561 0.639 H12 K4H 38 K4H H13 H13 H 0 1 N N N -5.673 -0.575 15.183 7.861 0.736 0.063 H13 K4H 39 K4H H14 H14 H 0 1 N N N -3.349 1.539 15.976 4.017 1.266 -1.911 H14 K4H 40 K4H H15 H15 H 0 1 N N N -2.464 3.446 14.717 1.700 1.915 -1.404 H15 K4H 41 K4H H16 H16 H 0 1 N N N -7.261 3.256 15.814 4.210 -0.958 1.725 H16 K4H 42 K4H H17 H17 H 0 1 N N N -6.376 5.100 14.443 1.894 -0.319 2.251 H17 K4H 43 K4H H18 H18 H 0 1 N N N -1.855 7.586 10.813 -1.997 -2.229 1.545 H18 K4H 44 K4H H19 H19 H 0 1 N N N -3.065 7.758 12.129 -0.700 -3.053 0.647 H19 K4H 45 K4H H21 H21 H 0 1 N N N -2.373 10.794 13.191 -5.984 -2.255 0.059 H21 K4H 46 K4H H22 H22 H 0 1 N N N -1.626 12.864 12.030 -8.137 -1.300 0.775 H22 K4H 47 K4H H23 H23 H 0 1 N N N 2.296 12.416 13.753 -7.045 2.448 -0.940 H23 K4H 48 K4H H24 H24 H 0 1 N N N 1.562 10.344 14.910 -4.883 1.499 -1.639 H24 K4H 49 # # 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 K4H C11 C12 SING N N 1 K4H C11 C10 SING N N 2 K4H C12 N SING N N 3 K4H C8 C7 DOUB Y N 4 K4H C8 C9 SING Y N 5 K4H C10 N1 SING N N 6 K4H C7 C6 SING Y N 7 K4H C9 C4 DOUB Y N 8 K4H N C SING N N 9 K4H N C1 SING N N 10 K4H O C DOUB N N 11 K4H C6 C5 DOUB Y N 12 K4H C C13 SING N N 13 K4H N1 C3 SING N N 14 K4H N1 C2 SING N N 15 K4H C4 C5 SING Y N 16 K4H C4 C3 SING N N 17 K4H C1 C2 SING N N 18 K4H C13 C18 DOUB Y N 19 K4H C13 C14 SING Y N 20 K4H C18 C17 SING Y N 21 K4H C14 C15 DOUB Y N 22 K4H C17 C16 DOUB Y N 23 K4H C15 C16 SING Y N 24 K4H C16 S SING N N 25 K4H N2 S SING N N 26 K4H O1 S DOUB N N 27 K4H S O2 DOUB N N 28 K4H C1 H1 SING N N 29 K4H C1 H2 SING N N 30 K4H C2 H3 SING N N 31 K4H C2 H4 SING N N 32 K4H C3 H5 SING N N 33 K4H C3 H6 SING N N 34 K4H C7 H7 SING N N 35 K4H C10 H8 SING N N 36 K4H C10 H9 SING N N 37 K4H C12 H10 SING N N 38 K4H C12 H11 SING N N 39 K4H N2 H12 SING N N 40 K4H N2 H13 SING N N 41 K4H C15 H14 SING N N 42 K4H C14 H15 SING N N 43 K4H C17 H16 SING N N 44 K4H C18 H17 SING N N 45 K4H C11 H18 SING N N 46 K4H C11 H19 SING N N 47 K4H C9 H21 SING N N 48 K4H C8 H22 SING N N 49 K4H C6 H23 SING N N 50 K4H C5 H24 SING N N 51 # # 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 K4H InChI InChI 1.03 "InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-7-17(8-10-18)19(23)22-12-4-11-21(13-14-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,20,24,25)" K4H InChIKey InChI 1.03 MMCUYRALLKKMDB-UHFFFAOYSA-N K4H SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3" K4H SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3" K4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N" K4H SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id K4H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4H "Create component" 2019-04-22 RCSB K4H "Initial release" 2020-05-13 RCSB ##