data_KZN # _chem_comp.id KZN _chem_comp.name "~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N4 O5 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 504.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZN _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 6S7Z _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 KZN O3 O1 O 0 1 N N N 166.926 -8.579 36.201 1.856 0.347 0.500 O3 KZN 1 KZN C4 C1 C 0 1 N N N 172.856 -7.356 35.125 -0.123 5.969 -0.375 C4 KZN 2 KZN C5 C2 C 0 1 Y N N 169.614 -9.030 35.333 0.227 2.318 -0.237 C5 KZN 3 KZN O4 O2 O 0 1 N N N 168.742 -13.333 34.267 -1.810 -0.977 1.572 O4 KZN 4 KZN C6 C3 C 0 1 N N N 167.529 -7.737 35.559 2.278 1.113 -0.340 C6 KZN 5 KZN N1 N1 N 0 1 N N N 164.460 -6.423 35.302 3.686 -0.918 0.684 N1 KZN 6 KZN C7 C4 C 0 1 N N N 166.825 -6.519 35.006 3.679 0.951 -0.873 C7 KZN 7 KZN C8 C5 C 0 1 N N N 165.613 -6.140 35.801 4.337 -0.227 -0.203 C8 KZN 8 KZN N2 N2 N 0 1 N N N 163.296 -6.067 36.055 4.240 -2.019 1.338 N2 KZN 9 KZN C9 C6 C 0 1 N N N 163.277 -5.506 37.305 5.499 -2.434 1.086 C9 KZN 10 KZN C10 C7 C 0 1 Y N N 164.599 -5.166 37.848 6.299 -1.704 0.095 C10 KZN 11 KZN C11 C8 C 0 1 Y N N 164.710 -4.532 39.086 7.605 -2.076 -0.218 C11 KZN 12 KZN C12 C9 C 0 1 Y N N 165.968 -4.198 39.572 8.311 -1.355 -1.156 C12 KZN 13 KZN N3 N3 N 0 1 N N N 167.908 -12.947 36.541 -3.656 -0.426 0.030 N3 KZN 14 KZN C13 C10 C 0 1 Y N N 167.103 -4.479 38.836 7.734 -0.264 -1.793 C13 KZN 15 KZN C14 C11 C 0 1 Y N N 167.007 -5.102 37.603 6.445 0.122 -1.500 C14 KZN 16 KZN C15 C12 C 0 1 Y N N 165.756 -5.465 37.104 5.710 -0.593 -0.552 C15 KZN 17 KZN S S1 S 0 1 N N N 169.219 -13.022 35.575 -2.730 0.073 1.309 S KZN 18 KZN O O3 O 0 1 N N N 170.153 -13.899 36.202 -3.632 0.579 2.284 O KZN 19 KZN C25 C13 C 0 1 N N N 168.121 -12.713 37.986 -3.167 -1.439 -0.920 C25 KZN 20 KZN C24 C14 C 0 1 N N N 167.009 -11.843 38.532 -4.069 -2.666 -0.803 C24 KZN 21 KZN C23 C15 C 0 1 Y N N 165.653 -12.428 38.208 -5.522 -2.268 -0.828 C23 KZN 22 KZN C22 C16 C 0 1 Y N N 164.549 -12.121 39.008 -6.452 -3.246 -1.157 C22 KZN 23 KZN C21 C17 C 0 1 Y N N 163.295 -12.637 38.712 -7.799 -2.951 -1.189 C21 KZN 24 KZN C20 C18 C 0 1 Y N N 163.122 -13.450 37.604 -8.230 -1.672 -0.890 C20 KZN 25 KZN C19 C19 C 0 1 Y N N 164.203 -13.760 36.792 -7.308 -0.698 -0.566 C19 KZN 26 KZN C18 C20 C 0 1 Y N N 165.477 -13.267 37.086 -5.952 -0.992 -0.539 C18 KZN 27 KZN C17 C21 C 0 1 N N N 166.644 -13.683 36.226 -4.998 0.120 -0.199 C17 KZN 28 KZN C C22 C 0 1 Y N N 169.910 -11.402 35.554 -1.774 1.446 0.756 C KZN 29 KZN C16 C23 C 0 1 Y N N 169.068 -10.307 35.454 -0.527 1.238 0.199 C16 KZN 30 KZN C3 C24 C 0 1 Y N N 170.997 -8.881 35.306 -0.277 3.611 -0.111 C3 KZN 31 KZN O1 O4 O 0 1 N N N 171.431 -7.598 35.099 0.458 4.673 -0.536 O1 KZN 32 KZN C2 C25 C 0 1 Y N N 171.828 -9.981 35.457 -1.528 3.811 0.450 C2 KZN 33 KZN C1 C26 C 0 1 Y N N 171.288 -11.247 35.586 -2.273 2.730 0.882 C1 KZN 34 KZN N N4 N 0 1 N N N 168.843 -7.830 35.274 1.494 2.110 -0.798 N KZN 35 KZN O2 O5 O 0 1 N N N 162.228 -5.373 37.942 5.963 -3.398 1.670 O2 KZN 36 KZN H1 H1 H 0 1 N N N 173.051 -6.288 34.945 -1.059 6.019 -0.930 H1 KZN 37 KZN H2 H2 H 0 1 N N N 173.258 -7.641 36.108 -0.316 6.151 0.682 H2 KZN 38 KZN H3 H3 H 0 1 N N N 173.344 -7.955 34.342 0.565 6.725 -0.754 H3 KZN 39 KZN H4 H4 H 0 1 N N N 167.528 -5.673 35.012 3.641 0.783 -1.949 H4 KZN 40 KZN H5 H5 H 0 1 N N N 166.515 -6.731 33.972 4.253 1.854 -0.666 H5 KZN 41 KZN H6 H6 H 0 1 N N N 162.410 -6.245 35.627 3.707 -2.497 1.992 H6 KZN 42 KZN H7 H7 H 0 1 N N N 163.825 -4.303 39.662 8.062 -2.923 0.273 H7 KZN 43 KZN H8 H8 H 0 1 N N N 166.059 -3.715 40.533 9.323 -1.641 -1.400 H8 KZN 44 KZN H9 H9 H 0 1 N N N 168.074 -4.210 39.226 8.303 0.289 -2.525 H9 KZN 45 KZN H10 H10 H 0 1 N N N 167.899 -5.306 37.029 6.004 0.972 -2.000 H10 KZN 46 KZN H11 H11 H 0 1 N N N 168.125 -13.677 38.516 -3.211 -1.044 -1.935 H11 KZN 47 KZN H12 H12 H 0 1 N N N 169.087 -12.209 38.136 -2.141 -1.711 -0.674 H12 KZN 48 KZN H13 H13 H 0 1 N N N 167.116 -11.766 39.624 -3.868 -3.340 -1.636 H13 KZN 49 KZN H14 H14 H 0 1 N N N 167.084 -10.841 38.085 -3.855 -3.181 0.134 H14 KZN 50 KZN H15 H15 H 0 1 N N N 164.673 -11.476 39.865 -6.118 -4.246 -1.390 H15 KZN 51 KZN H16 H16 H 0 1 N N N 162.453 -12.404 39.347 -8.516 -3.717 -1.447 H16 KZN 52 KZN H17 H17 H 0 1 N N N 162.143 -13.843 37.372 -9.284 -1.436 -0.910 H17 KZN 53 KZN H18 H18 H 0 1 N N N 164.059 -14.388 35.925 -7.644 0.301 -0.331 H18 KZN 54 KZN H19 H19 H 0 1 N N N 166.385 -13.496 35.173 -5.339 0.633 0.700 H19 KZN 55 KZN H20 H20 H 0 1 N N N 166.821 -14.758 36.375 -4.966 0.826 -1.029 H20 KZN 56 KZN H21 H21 H 0 1 N N N 167.996 -10.441 35.470 -0.139 0.235 0.102 H21 KZN 57 KZN H22 H22 H 0 1 N N N 172.900 -9.848 35.474 -1.921 4.812 0.549 H22 KZN 58 KZN H23 H23 H 0 1 N N N 171.932 -12.105 35.710 -3.249 2.888 1.318 H23 KZN 59 KZN H24 H24 H 0 1 N N N 169.315 -6.992 35.000 1.807 2.682 -1.515 H24 KZN 60 # # 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 KZN O4 S DOUB N N 1 KZN C7 C6 SING N N 2 KZN C7 C8 SING N N 3 KZN O1 C4 SING N N 4 KZN O1 C3 SING N N 5 KZN N C5 SING N N 6 KZN N C6 SING N N 7 KZN N1 C8 DOUB N N 8 KZN N1 N2 SING N N 9 KZN C3 C5 DOUB Y N 10 KZN C3 C2 SING Y N 11 KZN C5 C16 SING Y N 12 KZN C16 C DOUB Y N 13 KZN C2 C1 DOUB Y N 14 KZN C S SING N N 15 KZN C C1 SING Y N 16 KZN C6 O3 DOUB N N 17 KZN S O DOUB N N 18 KZN S N3 SING N N 19 KZN C8 C15 SING N N 20 KZN N2 C9 SING N N 21 KZN C17 N3 SING N N 22 KZN C17 C18 SING N N 23 KZN N3 C25 SING N N 24 KZN C19 C18 DOUB Y N 25 KZN C19 C20 SING Y N 26 KZN C18 C23 SING Y N 27 KZN C15 C14 DOUB Y N 28 KZN C15 C10 SING Y N 29 KZN C9 C10 SING N N 30 KZN C9 O2 DOUB N N 31 KZN C14 C13 SING Y N 32 KZN C20 C21 DOUB Y N 33 KZN C10 C11 DOUB Y N 34 KZN C25 C24 SING N N 35 KZN C23 C24 SING N N 36 KZN C23 C22 DOUB Y N 37 KZN C21 C22 SING Y N 38 KZN C13 C12 DOUB Y N 39 KZN C11 C12 SING Y N 40 KZN C4 H1 SING N N 41 KZN C4 H2 SING N N 42 KZN C4 H3 SING N N 43 KZN C7 H4 SING N N 44 KZN C7 H5 SING N N 45 KZN N2 H6 SING N N 46 KZN C11 H7 SING N N 47 KZN C12 H8 SING N N 48 KZN C13 H9 SING N N 49 KZN C14 H10 SING N N 50 KZN C25 H11 SING N N 51 KZN C25 H12 SING N N 52 KZN C24 H13 SING N N 53 KZN C24 H14 SING N N 54 KZN C22 H15 SING N N 55 KZN C21 H16 SING N N 56 KZN C20 H17 SING N N 57 KZN C19 H18 SING N N 58 KZN C17 H19 SING N N 59 KZN C17 H20 SING N N 60 KZN C16 H21 SING N N 61 KZN C2 H22 SING N N 62 KZN C1 H23 SING N N 63 KZN N H24 SING N N 64 # # 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 KZN InChI InChI 1.03 "InChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)" KZN InChIKey InChI 1.03 OBCUZJPWFQZKTN-UHFFFAOYSA-N KZN SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4" KZN SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4" KZN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5C4" KZN SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5C4" # _pdbx_chem_comp_identifier.comp_id KZN _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-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-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 KZN "Create component" 2019-07-08 EBI KZN "Initial release" 2019-09-25 RCSB ##