data_KZT # _chem_comp.id KZT _chem_comp.name "~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 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 2019-07-08 _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 453.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZT _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 6S7W _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 KZT O3 O1 O 0 1 N N N 170.680 -13.962 35.739 -1.709 -1.193 1.478 O3 KZT 1 KZT C4 C1 C 0 1 N N N 173.049 -7.339 34.957 -1.066 5.797 -0.889 C4 KZT 2 KZT C5 C2 C 0 1 Y N N 169.901 -9.089 35.290 -0.121 2.278 -0.446 C5 KZT 3 KZT C6 C3 C 0 1 N N N 167.824 -7.771 35.619 2.105 1.442 -0.322 C6 KZT 4 KZT N1 N1 N 0 1 Y N N 163.611 -5.515 37.403 5.803 -1.332 1.536 N1 KZT 5 KZT C7 C4 C 0 1 N N N 167.131 -6.523 35.107 3.550 1.490 -0.748 C7 KZT 6 KZT C8 C5 C 0 1 Y N N 165.924 -6.174 35.947 4.343 0.490 0.052 C8 KZT 7 KZT N2 N2 N 0 1 N N N 168.530 -13.148 36.614 -3.497 -1.072 -0.218 N2 KZT 8 KZT C9 C6 C 0 1 Y N N 164.668 -6.383 35.432 5.008 0.865 1.184 C9 KZT 9 KZT C10 C7 C 0 1 Y N N 163.563 -6.032 36.185 5.735 -0.077 1.909 C10 KZT 10 KZT C11 C8 C 0 1 Y N N 164.846 -5.271 37.934 5.176 -1.765 0.437 C11 KZT 11 KZT C12 C9 C 0 1 Y N N 166.039 -5.565 37.236 4.418 -0.859 -0.346 C12 KZT 12 KZT C13 C10 C 0 1 Y N N 167.270 -5.188 37.824 3.761 -1.318 -1.498 C13 KZT 13 KZT C14 C11 C 0 1 Y N N 167.309 -4.585 39.059 3.859 -2.630 -1.850 C14 KZT 14 KZT C15 C12 C 0 1 Y N N 166.145 -4.312 39.743 4.603 -3.523 -1.082 C15 KZT 15 KZT S S1 S 0 1 N N N 169.612 -13.070 35.427 -2.769 -0.338 1.076 S KZT 16 KZT O O2 O 0 1 N N N 168.901 -13.209 34.200 -3.816 0.067 1.948 O KZT 17 KZT C23 C13 C 0 1 N N N 167.212 -13.751 36.335 -4.857 -0.768 -0.559 C23 KZT 18 KZT C22 C14 C 0 1 N N N 166.067 -12.862 36.738 -5.941 -1.631 0.133 C22 KZT 19 KZT C21 C15 C 0 1 N N N 165.723 -13.034 38.202 -5.497 -3.114 0.175 C21 KZT 20 KZT C20 C16 C 0 1 N N N 166.885 -13.015 39.224 -4.801 -3.498 -1.099 C20 KZT 21 KZT C19 C17 C 0 1 N N N 168.170 -12.296 38.861 -3.310 -3.385 -0.796 C19 KZT 22 KZT C18 C18 C 0 1 N N N 169.059 -13.157 37.992 -2.742 -2.063 -1.057 C18 KZT 23 KZT C C19 C 0 1 Y N N 170.263 -11.439 35.503 -2.018 1.141 0.481 C KZT 24 KZT C17 C20 C 0 1 Y N N 169.387 -10.372 35.424 -0.714 1.115 0.022 C17 KZT 25 KZT C3 C21 C 0 1 Y N N 171.273 -8.914 35.292 -0.842 3.470 -0.453 C3 KZT 26 KZT O1 O3 O 0 1 N N N 171.668 -7.603 35.205 -0.266 4.613 -0.911 O1 KZT 27 KZT C2 C22 C 0 1 Y N N 172.139 -9.984 35.428 -2.149 3.487 0.007 C2 KZT 28 KZT C1 C23 C 0 1 Y N N 171.631 -11.261 35.534 -2.734 2.324 0.473 C1 KZT 29 KZT N N3 N 0 1 N N N 169.121 -7.897 35.276 1.203 2.256 -0.905 N KZT 30 KZT O2 O4 O 0 1 N N N 167.218 -8.603 36.294 1.754 0.671 0.546 O2 KZT 31 KZT C16 C24 C 0 1 Y N N 164.924 -4.635 39.200 5.252 -3.111 0.042 C16 KZT 32 KZT H1 H1 H 0 1 N N N 173.213 -6.252 34.914 -0.488 6.634 -1.280 H1 KZT 33 KZT H2 H2 H 0 1 N N N 173.656 -7.769 35.767 -1.953 5.648 -1.505 H2 KZT 34 KZT H3 H3 H 0 1 N N N 173.343 -7.792 33.999 -1.368 6.012 0.136 H3 KZT 35 KZT H4 H4 H 0 1 N N N 167.841 -5.683 35.135 3.624 1.249 -1.808 H4 KZT 36 KZT H5 H5 H 0 1 N N N 166.807 -6.694 34.070 3.947 2.491 -0.575 H5 KZT 37 KZT H6 H6 H 0 1 N N N 164.545 -6.816 34.450 4.971 1.892 1.517 H6 KZT 38 KZT H7 H7 H 0 1 N N N 162.589 -6.191 35.747 6.256 0.235 2.802 H7 KZT 39 KZT H8 H8 H 0 1 N N N 168.192 -5.377 37.295 3.182 -0.636 -2.102 H8 KZT 40 KZT H9 H9 H 0 1 N N N 168.261 -4.323 39.497 3.353 -2.983 -2.737 H9 KZT 41 KZT H10 H10 H 0 1 N N N 166.192 -3.840 40.714 4.665 -4.559 -1.382 H10 KZT 42 KZT H11 H11 H 0 1 N N N 167.139 -13.951 35.256 -5.044 0.276 -0.310 H11 KZT 43 KZT H12 H12 H 0 1 N N N 167.134 -14.698 36.890 -4.970 -0.880 -1.637 H12 KZT 44 KZT H13 H13 H 0 1 N N N 166.347 -11.814 36.557 -6.095 -1.271 1.150 H13 KZT 45 KZT H14 H14 H 0 1 N N N 165.186 -13.116 36.131 -6.876 -1.549 -0.422 H14 KZT 46 KZT H15 H15 H 0 1 N N N 165.033 -12.222 38.474 -4.817 -3.261 1.014 H15 KZT 47 KZT H16 H16 H 0 1 N N N 165.210 -14.001 38.307 -6.374 -3.747 0.309 H16 KZT 48 KZT H17 H17 H 0 1 N N N 166.500 -12.545 40.141 -5.054 -4.522 -1.373 H17 KZT 49 KZT H18 H18 H 0 1 N N N 167.149 -14.062 39.432 -5.078 -2.814 -1.901 H18 KZT 50 KZT H19 H19 H 0 1 N N N 168.711 -12.042 39.785 -3.151 -3.629 0.254 H19 KZT 51 KZT H20 H20 H 0 1 N N N 167.922 -11.374 38.316 -2.777 -4.115 -1.405 H20 KZT 52 KZT H21 H21 H 0 1 N N N 169.068 -14.187 38.378 -2.857 -1.817 -2.113 H21 KZT 53 KZT H22 H22 H 0 1 N N N 170.083 -12.755 37.998 -1.687 -2.049 -0.785 H22 KZT 54 KZT H23 H23 H 0 1 N N N 168.320 -10.534 35.466 -0.157 0.190 0.029 H23 KZT 55 KZT H24 H24 H 0 1 N N N 173.206 -9.820 35.451 -2.711 4.409 0.003 H24 KZT 56 KZT H25 H25 H 0 1 N N N 172.293 -12.108 35.640 -3.752 2.339 0.832 H25 KZT 57 KZT H26 H26 H 0 1 N N N 169.587 -7.063 34.979 1.470 2.826 -1.643 H26 KZT 58 KZT H27 H27 H 0 1 N N N 164.018 -4.403 39.741 5.824 -3.816 0.627 H27 KZT 59 # # 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 KZT O S DOUB N N 1 KZT C4 O1 SING N N 2 KZT C7 C6 SING N N 3 KZT C7 C8 SING N N 4 KZT O1 C3 SING N N 5 KZT N C5 SING N N 6 KZT N C6 SING N N 7 KZT C5 C3 DOUB Y N 8 KZT C5 C17 SING Y N 9 KZT C3 C2 SING Y N 10 KZT C17 C DOUB Y N 11 KZT S C SING N N 12 KZT S O3 DOUB N N 13 KZT S N2 SING N N 14 KZT C2 C1 DOUB Y N 15 KZT C9 C8 DOUB Y N 16 KZT C9 C10 SING Y N 17 KZT C C1 SING Y N 18 KZT C6 O2 DOUB N N 19 KZT C8 C12 SING Y N 20 KZT C10 N1 DOUB Y N 21 KZT C23 N2 SING N N 22 KZT C23 C22 SING N N 23 KZT N2 C18 SING N N 24 KZT C22 C21 SING N N 25 KZT C12 C13 DOUB Y N 26 KZT C12 C11 SING Y N 27 KZT N1 C11 SING Y N 28 KZT C13 C14 SING Y N 29 KZT C11 C16 DOUB Y N 30 KZT C18 C19 SING N N 31 KZT C21 C20 SING N N 32 KZT C19 C20 SING N N 33 KZT C14 C15 DOUB Y N 34 KZT C16 C15 SING Y N 35 KZT C4 H1 SING N N 36 KZT C4 H2 SING N N 37 KZT C4 H3 SING N N 38 KZT C7 H4 SING N N 39 KZT C7 H5 SING N N 40 KZT C9 H6 SING N N 41 KZT C10 H7 SING N N 42 KZT C13 H8 SING N N 43 KZT C14 H9 SING N N 44 KZT C15 H10 SING N N 45 KZT C23 H11 SING N N 46 KZT C23 H12 SING N N 47 KZT C22 H13 SING N N 48 KZT C22 H14 SING N N 49 KZT C21 H15 SING N N 50 KZT C21 H16 SING N N 51 KZT C20 H17 SING N N 52 KZT C20 H18 SING N N 53 KZT C19 H19 SING N N 54 KZT C19 H20 SING N N 55 KZT C18 H21 SING N N 56 KZT C18 H22 SING N N 57 KZT C17 H23 SING N N 58 KZT C2 H24 SING N N 59 KZT C1 H25 SING N N 60 KZT N H26 SING N N 61 KZT C16 H27 SING N N 62 # # 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 KZT InChI InChI 1.03 "InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)" KZT InChIKey InChI 1.03 NMFIWQRACOVPFY-UHFFFAOYSA-N KZT SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4" KZT SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4" KZT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=O)N4CCCCCC4" KZT SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=O)N4CCCCCC4" # _pdbx_chem_comp_identifier.comp_id KZT _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-quinolin-4-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 KZT "Create component" 2019-07-08 EBI KZT "Initial release" 2019-09-25 RCSB ##