data_KZK # _chem_comp.id KZK _chem_comp.name "~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-06 _chem_comp.pdbx_modified_date 2019-09-20 _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 441.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZK _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 6S7U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KZK O3 O1 O 0 1 N N N 168.400 -13.185 34.081 3.625 0.007 2.141 O3 KZK 1 KZK C4 C1 C 0 1 N N N 172.688 -7.367 34.970 0.597 5.758 -0.347 C4 KZK 2 KZK C5 C2 C 0 1 Y N N 169.469 -9.006 35.199 0.008 2.136 -0.438 C5 KZK 3 KZK C6 C3 C 0 1 N N N 167.383 -7.693 35.450 -2.022 0.967 -0.866 C6 KZK 4 KZK N1 N1 N 0 1 Y N N 163.261 -5.887 36.012 -4.643 -2.589 -1.165 N1 KZK 5 KZK C7 C4 C 0 1 N N N 166.719 -6.464 34.877 -3.303 0.807 -1.643 C7 KZK 6 KZK C8 C5 C 0 1 Y N N 165.436 -6.138 35.574 -3.987 -0.469 -1.227 C8 KZK 7 KZK N2 N2 N 0 1 N N N 167.977 -13.008 36.477 3.689 -0.872 -0.165 N2 KZK 8 KZK C9 C6 C 0 1 Y N N 164.174 -6.253 35.075 -3.881 -1.665 -1.827 C9 KZK 9 KZK C10 C7 C 0 1 Y N N 163.918 -5.515 37.157 -5.275 -1.994 -0.096 C10 KZK 10 KZK C11 C8 C 0 1 Y N N 165.295 -5.659 36.914 -4.887 -0.642 -0.084 C11 KZK 11 KZK C12 C9 C 0 1 Y N N 166.187 -5.303 37.916 -5.378 0.215 0.904 C12 KZK 12 KZK C13 C10 C 0 1 Y N N 165.711 -4.815 39.119 -6.227 -0.268 1.860 C13 KZK 13 KZK C14 C11 C 0 1 Y N N 164.352 -4.689 39.340 -6.604 -1.604 1.858 C14 KZK 14 KZK C15 C12 C 0 1 Y N N 163.437 -5.045 38.364 -6.148 -2.462 0.882 C15 KZK 15 KZK S S1 S 0 1 N N N 169.094 -12.990 35.310 2.739 -0.383 1.100 S KZK 16 KZK O O2 O 0 1 N N N 170.111 -13.902 35.705 1.741 -1.382 1.262 O KZK 17 KZK C22 C13 C 0 1 N N N 168.426 -13.174 37.872 5.102 -0.379 -0.293 C22 KZK 18 KZK C21 C14 C 0 1 N N N 167.895 -12.141 38.837 5.989 -1.506 -0.010 C21 KZK 19 KZK C20 C15 C 0 1 N N N 166.482 -11.754 38.554 5.788 -2.708 -0.927 C20 KZK 20 KZK C19 C16 C 0 1 N N N 165.553 -12.922 38.297 4.747 -3.554 -0.253 C19 KZK 21 KZK C18 C17 C 0 1 N N N 165.538 -13.419 36.880 3.346 -3.284 -0.854 C18 KZK 22 KZK C17 C18 C 0 1 N N N 166.591 -12.733 36.049 3.178 -1.778 -1.152 C17 KZK 23 KZK C C19 C 0 1 Y N N 169.779 -11.373 35.297 1.900 1.079 0.587 C KZK 24 KZK C16 C20 C 0 1 Y N N 168.928 -10.280 35.262 0.669 0.986 -0.034 C16 KZK 25 KZK C3 C21 C 0 1 Y N N 170.855 -8.854 35.184 0.587 3.383 -0.215 C3 KZK 26 KZK O1 O3 O 0 1 N N N 171.296 -7.568 35.128 -0.057 4.514 -0.609 O1 KZK 27 KZK C2 C22 C 0 1 Y N N 171.690 -9.951 35.225 1.821 3.468 0.409 C2 KZK 28 KZK C1 C23 C 0 1 Y N N 171.151 -11.217 35.285 2.475 2.318 0.808 C1 KZK 29 KZK N N3 N 0 1 N N N 168.680 -7.835 35.125 -1.238 2.044 -1.074 N KZK 30 KZK O2 O4 O 0 1 N N N 166.762 -8.475 36.148 -1.697 0.128 -0.054 O2 KZK 31 KZK H1 H1 H 0 1 N N N 172.902 -6.288 34.941 1.559 5.776 -0.858 H1 KZK 32 KZK H2 H2 H 0 1 N N N 173.223 -7.824 35.816 -0.023 6.577 -0.710 H2 KZK 33 KZK H3 H3 H 0 1 N N N 173.021 -7.833 34.031 0.752 5.868 0.726 H3 KZK 34 KZK H4 H4 H 0 1 N N N 162.269 -5.889 35.887 -4.728 -3.522 -1.414 H4 KZK 35 KZK H5 H5 H 0 1 N N N 167.405 -5.610 34.980 -3.959 1.654 -1.441 H5 KZK 36 KZK H6 H6 H 0 1 N N N 166.509 -6.639 33.812 -3.079 0.768 -2.709 H6 KZK 37 KZK H7 H7 H 0 1 N N N 163.933 -6.587 34.077 -3.282 -1.868 -2.702 H7 KZK 38 KZK H8 H8 H 0 1 N N N 167.250 -5.407 37.756 -5.088 1.255 0.911 H8 KZK 39 KZK H9 H9 H 0 1 N N N 166.407 -4.530 39.893 -6.606 0.395 2.623 H9 KZK 40 KZK H10 H10 H 0 1 N N N 163.999 -4.308 40.287 -7.275 -1.970 2.621 H10 KZK 41 KZK H11 H11 H 0 1 N N N 162.375 -4.958 38.541 -6.453 -3.498 0.885 H11 KZK 42 KZK H12 H12 H 0 1 N N N 168.101 -14.166 38.220 5.277 -0.016 -1.306 H12 KZK 43 KZK H13 H13 H 0 1 N N N 169.525 -13.122 37.886 5.281 0.422 0.424 H13 KZK 44 KZK H14 H14 H 0 1 N N N 167.949 -12.552 39.856 7.021 -1.167 -0.105 H14 KZK 45 KZK H15 H15 H 0 1 N N N 168.525 -11.242 38.770 5.825 -1.827 1.019 H15 KZK 46 KZK H16 H16 H 0 1 N N N 166.474 -11.106 37.665 5.435 -2.382 -1.905 H16 KZK 47 KZK H17 H17 H 0 1 N N N 166.099 -11.194 39.420 6.720 -3.264 -1.030 H17 KZK 48 KZK H18 H18 H 0 1 N N N 164.531 -12.610 38.560 4.998 -4.607 -0.387 H18 KZK 49 KZK H19 H19 H 0 1 N N N 165.862 -13.754 38.947 4.731 -3.322 0.812 H19 KZK 50 KZK H20 H20 H 0 1 N N N 164.549 -13.220 36.441 3.233 -3.852 -1.777 H20 KZK 51 KZK H21 H21 H 0 1 N N N 165.729 -14.502 36.878 2.581 -3.596 -0.142 H21 KZK 52 KZK H22 H22 H 0 1 N N N 166.422 -11.648 36.106 2.115 -1.575 -1.282 H22 KZK 53 KZK H23 H23 H 0 1 N N N 166.479 -13.067 35.007 3.677 -1.567 -2.098 H23 KZK 54 KZK H24 H24 H 0 1 N N N 167.857 -10.419 35.284 0.223 0.018 -0.206 H24 KZK 55 KZK H25 H25 H 0 1 N N N 172.762 -9.818 35.210 2.272 4.434 0.583 H25 KZK 56 KZK H26 H26 H 0 1 N N N 171.797 -12.082 35.322 3.436 2.386 1.295 H26 KZK 57 KZK H27 H27 H 0 1 N N N 169.142 -7.014 34.791 -1.536 2.754 -1.663 H27 KZK 58 # # 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 KZK O3 S DOUB N N 1 KZK C7 C6 SING N N 2 KZK C7 C8 SING N N 3 KZK C4 O1 SING N N 4 KZK C9 C8 DOUB Y N 5 KZK C9 N1 SING Y N 6 KZK N C5 SING N N 7 KZK N C6 SING N N 8 KZK O1 C3 SING N N 9 KZK C3 C5 DOUB Y N 10 KZK C3 C2 SING Y N 11 KZK C5 C16 SING Y N 12 KZK C2 C1 DOUB Y N 13 KZK C16 C DOUB Y N 14 KZK C1 C SING Y N 15 KZK C S SING N N 16 KZK S O DOUB N N 17 KZK S N2 SING N N 18 KZK C6 O2 DOUB N N 19 KZK C8 C11 SING Y N 20 KZK N1 C10 SING Y N 21 KZK C17 N2 SING N N 22 KZK C17 C18 SING N N 23 KZK N2 C22 SING N N 24 KZK C18 C19 SING N N 25 KZK C11 C10 DOUB Y N 26 KZK C11 C12 SING Y N 27 KZK C10 C15 SING Y N 28 KZK C22 C21 SING N N 29 KZK C12 C13 DOUB Y N 30 KZK C19 C20 SING N N 31 KZK C15 C14 DOUB Y N 32 KZK C20 C21 SING N N 33 KZK C13 C14 SING Y N 34 KZK C4 H1 SING N N 35 KZK C4 H2 SING N N 36 KZK C4 H3 SING N N 37 KZK N1 H4 SING N N 38 KZK C7 H5 SING N N 39 KZK C7 H6 SING N N 40 KZK C9 H7 SING N N 41 KZK C12 H8 SING N N 42 KZK C13 H9 SING N N 43 KZK C14 H10 SING N N 44 KZK C15 H11 SING N N 45 KZK C22 H12 SING N N 46 KZK C22 H13 SING N N 47 KZK C21 H14 SING N N 48 KZK C21 H15 SING N N 49 KZK C20 H16 SING N N 50 KZK C20 H17 SING N N 51 KZK C19 H18 SING N N 52 KZK C19 H19 SING N N 53 KZK C18 H20 SING N N 54 KZK C18 H21 SING N N 55 KZK C17 H22 SING N N 56 KZK C17 H23 SING N N 57 KZK C16 H24 SING N N 58 KZK C2 H25 SING N N 59 KZK C1 H26 SING N N 60 KZK N H27 SING N N 61 # # 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 KZK InChI InChI 1.03 "InChI=1S/C23H27N3O4S/c1-30-22-11-10-18(31(28,29)26-12-6-2-3-7-13-26)15-21(22)25-23(27)14-17-16-24-20-9-5-4-8-19(17)20/h4-5,8-11,15-16,24H,2-3,6-7,12-14H2,1H3,(H,25,27)" KZK InChIKey InChI 1.03 WUSKETSOXMZDPT-UHFFFAOYSA-N KZK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4" KZK SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4" KZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)Cc2c[nH]c3c2cccc3)S(=O)(=O)N4CCCCCC4" KZK SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)Cc2c[nH]c3c2cccc3)S(=O)(=O)N4CCCCCC4" # _pdbx_chem_comp_identifier.comp_id KZK _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 "~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KZK "Create component" 2019-07-06 EBI KZK "Initial release" 2019-09-25 RCSB ##