data_KZ8 # _chem_comp.id KZ8 _chem_comp.name "~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 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 2019-07-06 _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 464.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZ8 _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 6S7S _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 KZ8 O3 O1 O 0 1 N N N 170.276 -13.035 31.314 0.687 0.488 -0.832 O3 KZ8 1 KZ8 C4 C1 C 0 1 N N N 172.046 -7.183 31.639 -2.915 5.204 0.543 C4 KZ8 2 KZ8 C5 C2 C 0 1 Y N N 170.072 -10.232 32.001 -1.394 1.902 0.039 C5 KZ8 3 KZ8 O4 O2 O 0 1 N N N 165.875 -9.975 33.907 -4.617 -0.869 -2.425 O4 KZ8 4 KZ8 C6 C3 C 0 1 N N N 171.183 -12.424 31.864 0.911 1.304 0.037 C6 KZ8 5 KZ8 N1 N1 N 0 1 N N N 172.256 -15.509 32.519 2.749 -0.351 -0.982 N1 KZ8 6 KZ8 C7 C4 C 0 1 N N N 172.396 -13.144 32.401 2.298 1.431 0.611 C7 KZ8 7 KZ8 C8 C5 C 0 1 N N N 172.556 -14.495 31.783 3.213 0.439 -0.060 C8 KZ8 8 KZ8 N2 N2 N 0 1 N N N 172.380 -16.750 31.971 3.545 -1.290 -1.639 N2 KZ8 9 KZ8 C9 C6 C 0 1 N N N 172.788 -17.058 30.706 4.856 -1.434 -1.354 C9 KZ8 10 KZ8 C10 C7 C 0 1 Y N N 173.125 -15.914 29.852 5.453 -0.576 -0.323 C10 KZ8 11 KZ8 C11 C8 C 0 1 Y N N 173.521 -16.091 28.520 6.800 -0.667 0.023 C11 KZ8 12 KZ8 C12 C9 C 0 1 Y N N 173.814 -14.980 27.742 7.308 0.164 0.998 C12 KZ8 13 KZ8 N3 N3 N 0 1 N N N 165.960 -11.770 32.215 -4.290 -1.914 -0.214 N3 KZ8 14 KZ8 C13 C10 C 0 1 Y N N 173.727 -13.689 28.281 6.493 1.090 1.636 C13 KZ8 15 KZ8 C14 C11 C 0 1 Y N N 173.345 -13.500 29.605 5.160 1.197 1.310 C14 KZ8 16 KZ8 C15 C12 C 0 1 Y N N 173.027 -14.615 30.389 4.622 0.366 0.326 C15 KZ8 17 KZ8 S S1 S 0 1 N N N 166.074 -10.177 32.510 -3.586 -1.109 -1.478 S KZ8 18 KZ8 O O3 O 0 1 N N N 165.213 -9.485 31.604 -2.394 -1.816 -1.790 O KZ8 19 KZ8 C17 C13 C 0 1 Y N N 166.108 -12.254 30.873 -3.548 -2.194 0.936 C17 KZ8 20 KZ8 C22 C14 C 0 1 Y N N 166.181 -11.375 29.794 -4.091 -1.949 2.191 C22 KZ8 21 KZ8 C21 C15 C 0 1 Y N N 166.473 -11.851 28.522 -3.355 -2.227 3.326 C21 KZ8 22 KZ8 C20 C16 C 0 1 Y N N 166.696 -13.197 28.319 -2.079 -2.749 3.214 C20 KZ8 23 KZ8 C19 C17 C 0 1 Y N N 166.614 -14.077 29.390 -1.536 -2.993 1.966 C19 KZ8 24 KZ8 C18 C18 C 0 1 Y N N 166.319 -13.612 30.663 -2.268 -2.722 0.827 C18 KZ8 25 KZ8 C C19 C 0 1 Y N N 167.735 -9.702 32.119 -3.085 0.470 -0.877 C KZ8 26 KZ8 C16 C20 C 0 1 Y N N 168.746 -10.649 32.177 -1.789 0.660 -0.434 C16 KZ8 27 KZ8 C3 C21 C 0 1 Y N N 170.346 -8.874 31.773 -2.307 2.954 0.072 C3 KZ8 28 KZ8 O1 O4 O 0 1 N N N 171.671 -8.566 31.666 -1.926 4.173 0.540 O1 KZ8 29 KZ8 C2 C22 C 0 1 Y N N 169.320 -7.961 31.700 -3.603 2.756 -0.374 C2 KZ8 30 KZ8 C1 C23 C 0 1 Y N N 168.010 -8.373 31.859 -3.989 1.516 -0.850 C1 KZ8 31 KZ8 N N4 N 0 1 N N N 171.180 -11.084 32.069 -0.081 2.097 0.489 N KZ8 32 KZ8 O2 O5 O 0 1 N N N 172.912 -18.223 30.366 5.531 -2.261 -1.941 O2 KZ8 33 KZ8 H1 H1 H 0 1 N N N 173.139 -7.101 31.550 -3.263 5.377 -0.475 H1 KZ8 34 KZ8 H2 H2 H 0 1 N N N 171.570 -6.691 30.778 -3.754 4.900 1.168 H2 KZ8 35 KZ8 H3 H3 H 0 1 N N N 171.716 -6.696 32.568 -2.481 6.122 0.940 H3 KZ8 36 KZ8 H4 H4 H 0 1 N N N 172.288 -13.261 33.490 2.671 2.442 0.441 H4 KZ8 37 KZ8 H5 H5 H 0 1 N N N 173.292 -12.544 32.183 2.269 1.231 1.682 H5 KZ8 38 KZ8 H6 H6 H 0 1 N N N 172.146 -17.522 32.562 3.145 -1.855 -2.319 H6 KZ8 39 KZ8 H7 H7 H 0 1 N N N 173.598 -17.084 28.102 7.440 -1.385 -0.468 H7 KZ8 40 KZ8 H8 H8 H 0 1 N N N 174.112 -15.111 26.712 8.352 0.095 1.268 H8 KZ8 41 KZ8 H9 H9 H 0 1 N N N 165.056 -12.060 32.530 -5.218 -2.191 -0.272 H9 KZ8 42 KZ8 H10 H10 H 0 1 N N N 173.959 -12.834 27.663 6.910 1.732 2.398 H10 KZ8 43 KZ8 H11 H11 H 0 1 N N N 173.294 -12.505 30.023 4.534 1.921 1.812 H11 KZ8 44 KZ8 H12 H12 H 0 1 N N N 166.010 -10.320 29.947 -5.088 -1.542 2.280 H12 KZ8 45 KZ8 H13 H13 H 0 1 N N N 166.526 -11.165 27.689 -3.776 -2.038 4.302 H13 KZ8 46 KZ8 H14 H14 H 0 1 N N N 166.933 -13.565 27.332 -1.505 -2.965 4.103 H14 KZ8 47 KZ8 H15 H15 H 0 1 N N N 166.781 -15.132 29.230 -0.539 -3.400 1.882 H15 KZ8 48 KZ8 H16 H16 H 0 1 N N N 166.253 -14.304 31.490 -1.844 -2.913 -0.147 H16 KZ8 49 KZ8 H17 H17 H 0 1 N N N 168.516 -11.689 32.355 -1.086 -0.159 -0.457 H17 KZ8 50 KZ8 H18 H18 H 0 1 N N N 169.538 -6.919 31.518 -4.313 3.569 -0.350 H18 KZ8 51 KZ8 H19 H19 H 0 1 N N N 167.204 -7.658 31.780 -5.000 1.363 -1.197 H19 KZ8 52 KZ8 H20 H20 H 0 1 N N N 172.059 -10.662 32.291 0.114 2.802 1.126 H20 KZ8 53 # # 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 KZ8 C12 C13 DOUB Y N 1 KZ8 C12 C11 SING Y N 2 KZ8 C13 C14 SING Y N 3 KZ8 C20 C21 DOUB Y N 4 KZ8 C20 C19 SING Y N 5 KZ8 C11 C10 DOUB Y N 6 KZ8 C21 C22 SING Y N 7 KZ8 C19 C18 DOUB Y N 8 KZ8 C14 C15 DOUB Y N 9 KZ8 C22 C17 DOUB Y N 10 KZ8 C10 C15 SING Y N 11 KZ8 C10 C9 SING N N 12 KZ8 O2 C9 DOUB N N 13 KZ8 C15 C8 SING N N 14 KZ8 C18 C17 SING Y N 15 KZ8 C9 N2 SING N N 16 KZ8 C17 N3 SING N N 17 KZ8 O3 C6 DOUB N N 18 KZ8 O S DOUB N N 19 KZ8 C4 O1 SING N N 20 KZ8 O1 C3 SING N N 21 KZ8 C2 C3 DOUB Y N 22 KZ8 C2 C1 SING Y N 23 KZ8 C3 C5 SING Y N 24 KZ8 C8 C7 SING N N 25 KZ8 C8 N1 DOUB N N 26 KZ8 C1 C DOUB Y N 27 KZ8 C6 N SING N N 28 KZ8 C6 C7 SING N N 29 KZ8 N2 N1 SING N N 30 KZ8 C5 N SING N N 31 KZ8 C5 C16 DOUB Y N 32 KZ8 C C16 SING Y N 33 KZ8 C S SING N N 34 KZ8 N3 S SING N N 35 KZ8 S O4 DOUB N N 36 KZ8 C4 H1 SING N N 37 KZ8 C4 H2 SING N N 38 KZ8 C4 H3 SING N N 39 KZ8 C7 H4 SING N N 40 KZ8 C7 H5 SING N N 41 KZ8 N2 H6 SING N N 42 KZ8 C11 H7 SING N N 43 KZ8 C12 H8 SING N N 44 KZ8 N3 H9 SING N N 45 KZ8 C13 H10 SING N N 46 KZ8 C14 H11 SING N N 47 KZ8 C22 H12 SING N N 48 KZ8 C21 H13 SING N N 49 KZ8 C20 H14 SING N N 50 KZ8 C19 H15 SING N N 51 KZ8 C18 H16 SING N N 52 KZ8 C16 H17 SING N N 53 KZ8 C2 H18 SING N N 54 KZ8 C1 H19 SING N N 55 KZ8 N H20 SING N N 56 # # 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 KZ8 InChI InChI 1.03 "InChI=1S/C23H20N4O5S/c1-32-21-12-11-16(33(30,31)27-15-7-3-2-4-8-15)13-20(21)24-22(28)14-19-17-9-5-6-10-18(17)23(29)26-25-19/h2-13,27H,14H2,1H3,(H,24,28)(H,26,29)" KZ8 InChIKey InChI 1.03 XJTPZDXOGCHWMM-UHFFFAOYSA-N KZ8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4" KZ8 SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4" KZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)Nc4ccccc4" KZ8 SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)Nc4ccccc4" # _pdbx_chem_comp_identifier.comp_id KZ8 _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}-[2-methoxy-5-(phenylsulfamoyl)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 KZ8 "Create component" 2019-07-06 EBI KZ8 "Initial release" 2019-09-25 RCSB ##