data_KUE # _chem_comp.id KUE _chem_comp.name "~{N}-[5-(azocan-1-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 "C24 H28 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 2019-06-26 _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 484.568 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUE _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 6S43 _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 KUE O3 O1 O 0 1 N N N 170.047 -12.949 31.486 1.317 0.482 -0.632 O3 KUE 1 KUE C4 C1 C 0 1 N N N 171.902 -7.079 31.596 -1.230 5.964 0.084 C4 KUE 2 KUE C5 C2 C 0 1 Y N N 169.942 -10.151 32.013 -0.396 2.390 0.085 C5 KUE 3 KUE O4 O2 O 0 1 N N N 165.712 -10.393 33.579 -4.324 -0.024 -1.654 O4 KUE 4 KUE C6 C3 C 0 1 N N N 170.999 -12.358 31.996 1.750 1.360 0.084 C6 KUE 5 KUE N1 N1 N 0 1 N N N 172.033 -15.452 32.551 3.171 -0.756 -0.729 N1 KUE 6 KUE C7 C4 C 0 1 N N N 172.224 -13.099 32.469 3.175 1.299 0.572 C7 KUE 7 KUE C8 C5 C 0 1 N N N 172.382 -14.443 31.828 3.838 0.058 0.033 C8 KUE 8 KUE N2 N2 N 0 1 N N N 172.157 -16.705 31.971 3.729 -1.920 -1.258 N2 KUE 9 KUE C9 C6 C 0 1 N N N 172.564 -17.007 30.734 5.007 -2.273 -1.008 C9 KUE 10 KUE C10 C7 C 0 1 Y N N 172.939 -15.866 29.893 5.825 -1.402 -0.154 C10 KUE 11 KUE C11 C8 C 0 1 Y N N 173.255 -16.036 28.535 7.153 -1.702 0.148 C11 KUE 12 KUE C12 C9 C 0 1 Y N N 173.519 -14.922 27.745 7.875 -0.849 0.954 C12 KUE 13 KUE N3 N3 N 0 1 N N N 165.785 -11.538 31.399 -3.851 -0.844 0.625 N3 KUE 14 KUE C13 C10 C 0 1 Y N N 173.500 -13.634 28.301 7.294 0.303 1.467 C13 KUE 15 KUE C14 C11 C 0 1 Y N N 173.167 -13.452 29.636 5.984 0.619 1.183 C14 KUE 16 KUE C15 C12 C 0 1 Y N N 172.866 -14.574 30.441 5.233 -0.229 0.368 C15 KUE 17 KUE S S1 S 0 1 N N N 165.931 -10.120 32.207 -3.217 -0.331 -0.817 S KUE 18 KUE O O3 O 0 1 N N N 165.096 -9.165 31.548 -2.212 -1.271 -1.170 O KUE 19 KUE C23 C13 C 0 1 N N N 166.130 -11.563 29.964 -3.070 -1.693 1.510 C23 KUE 20 KUE C22 C14 C 0 1 N N N 165.569 -12.730 29.189 -3.982 -2.805 2.044 C22 KUE 21 KUE C21 C15 C 0 1 N N N 164.058 -12.781 29.158 -4.165 -3.873 0.966 C21 KUE 22 KUE C20 C16 C 0 1 N N N 163.283 -13.296 30.353 -5.084 -3.337 -0.146 C20 KUE 23 KUE C19 C17 C 0 1 N N N 163.989 -14.197 31.334 -6.290 -2.620 0.449 C19 KUE 24 KUE C18 C18 C 0 1 N N N 164.634 -13.478 32.511 -6.216 -1.123 0.104 C18 KUE 25 KUE C17 C19 C 0 1 N N N 165.941 -12.767 32.212 -5.206 -0.441 1.026 C17 KUE 26 KUE C C20 C 0 1 Y N N 167.609 -9.620 32.009 -2.388 1.192 -0.509 C KUE 27 KUE C16 C21 C 0 1 Y N N 168.618 -10.562 32.138 -1.051 1.191 -0.157 C16 KUE 28 KUE C3 C22 C 0 1 Y N N 170.221 -8.792 31.770 -1.091 3.592 -0.023 C3 KUE 29 KUE O1 O4 O 0 1 N N N 171.553 -8.480 31.714 -0.454 4.770 0.213 O1 KUE 30 KUE C2 C23 C 0 1 Y N N 169.191 -7.882 31.644 -2.432 3.585 -0.370 C2 KUE 31 KUE C1 C24 C 0 1 Y N N 167.883 -8.298 31.749 -3.078 2.386 -0.610 C1 KUE 32 KUE N N4 N 0 1 N N N 171.043 -11.020 32.143 0.959 2.390 0.442 N KUE 33 KUE O2 O5 O 0 1 N N N 172.578 -18.176 30.336 5.473 -3.294 -1.480 O2 KUE 34 KUE H1 H1 H 0 1 N N N 172.997 -6.975 31.562 -0.603 6.829 0.299 H1 KUE 35 KUE H2 H2 H 0 1 N N N 171.466 -6.669 30.673 -1.617 6.038 -0.932 H2 KUE 36 KUE H3 H3 H 0 1 N N N 171.508 -6.529 32.463 -2.062 5.935 0.788 H3 KUE 37 KUE H4 H4 H 0 1 N N N 172.151 -13.237 33.558 3.716 2.180 0.226 H4 KUE 38 KUE H5 H5 H 0 1 N N N 173.112 -12.493 32.235 3.184 1.272 1.662 H5 KUE 39 KUE H6 H6 H 0 1 N N N 171.911 -17.481 32.551 3.183 -2.491 -1.821 H6 KUE 40 KUE H7 H7 H 0 1 N N N 173.293 -17.027 28.106 7.612 -2.596 -0.247 H7 KUE 41 KUE H8 H8 H 0 1 N N N 173.740 -15.049 26.696 8.904 -1.079 1.189 H8 KUE 42 KUE H9 H9 H 0 1 N N N 173.746 -12.780 27.687 7.877 0.959 2.097 H9 KUE 43 KUE H10 H10 H 0 1 N N N 173.138 -12.458 30.058 5.542 1.518 1.586 H10 KUE 44 KUE H11 H11 H 0 1 N N N 167.226 -11.593 29.878 -2.240 -2.133 0.958 H11 KUE 45 KUE H12 H12 H 0 1 N N N 165.751 -10.637 29.507 -2.686 -1.101 2.341 H12 KUE 46 KUE H13 H13 H 0 1 N N N 165.937 -13.659 29.649 -3.529 -3.253 2.928 H13 KUE 47 KUE H14 H14 H 0 1 N N N 165.934 -12.664 28.153 -4.953 -2.384 2.308 H14 KUE 48 KUE H15 H15 H 0 1 N N N 163.711 -11.753 28.976 -3.194 -4.130 0.542 H15 KUE 49 KUE H16 H16 H 0 1 N N N 163.781 -13.417 28.305 -4.613 -4.763 1.410 H16 KUE 50 KUE H17 H17 H 0 1 N N N 162.930 -12.418 30.914 -4.524 -2.641 -0.770 H17 KUE 51 KUE H18 H18 H 0 1 N N N 162.419 -13.854 29.964 -5.429 -4.170 -0.759 H18 KUE 52 KUE H19 H19 H 0 1 N N N 163.254 -14.913 31.731 -7.206 -3.043 0.036 H19 KUE 53 KUE H20 H20 H 0 1 N N N 164.776 -14.742 30.793 -6.288 -2.743 1.532 H20 KUE 54 KUE H21 H21 H 0 1 N N N 163.919 -12.729 32.882 -5.901 -1.003 -0.933 H21 KUE 55 KUE H22 H22 H 0 1 N N N 164.827 -14.223 33.297 -7.198 -0.669 0.240 H22 KUE 56 KUE H23 H23 H 0 1 N N N 166.596 -13.462 31.666 -5.388 -0.751 2.056 H23 KUE 57 KUE H24 H24 H 0 1 N N N 166.412 -12.493 33.167 -5.303 0.641 0.947 H24 KUE 58 KUE H25 H25 H 0 1 N N N 168.381 -11.598 32.332 -0.517 0.256 -0.071 H25 KUE 59 KUE H26 H26 H 0 1 N N N 169.412 -6.841 31.462 -2.974 4.516 -0.450 H26 KUE 60 KUE H27 H27 H 0 1 N N N 167.077 -7.590 31.628 -4.123 2.383 -0.881 H27 KUE 61 KUE H28 H28 H 0 1 N N N 171.929 -10.610 32.362 1.327 3.132 0.947 H28 KUE 62 # # 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 KUE C12 C13 DOUB Y N 1 KUE C12 C11 SING Y N 2 KUE C13 C14 SING Y N 3 KUE C11 C10 DOUB Y N 4 KUE C21 C22 SING N N 5 KUE C21 C20 SING N N 6 KUE C22 C23 SING N N 7 KUE C14 C15 DOUB Y N 8 KUE C10 C15 SING Y N 9 KUE C10 C9 SING N N 10 KUE C23 N3 SING N N 11 KUE O2 C9 DOUB N N 12 KUE C20 C19 SING N N 13 KUE C15 C8 SING N N 14 KUE C9 N2 SING N N 15 KUE C19 C18 SING N N 16 KUE N3 S SING N N 17 KUE N3 C17 SING N N 18 KUE O3 C6 DOUB N N 19 KUE O S DOUB N N 20 KUE C4 O1 SING N N 21 KUE C2 C1 DOUB Y N 22 KUE C2 C3 SING Y N 23 KUE O1 C3 SING N N 24 KUE C1 C SING Y N 25 KUE C3 C5 DOUB Y N 26 KUE C8 C7 SING N N 27 KUE C8 N1 DOUB N N 28 KUE N2 N1 SING N N 29 KUE C6 N SING N N 30 KUE C6 C7 SING N N 31 KUE C C16 DOUB Y N 32 KUE C S SING N N 33 KUE C5 C16 SING Y N 34 KUE C5 N SING N N 35 KUE S O4 DOUB N N 36 KUE C17 C18 SING N N 37 KUE C4 H1 SING N N 38 KUE C4 H2 SING N N 39 KUE C4 H3 SING N N 40 KUE C7 H4 SING N N 41 KUE C7 H5 SING N N 42 KUE N2 H6 SING N N 43 KUE C11 H7 SING N N 44 KUE C12 H8 SING N N 45 KUE C13 H9 SING N N 46 KUE C14 H10 SING N N 47 KUE C23 H11 SING N N 48 KUE C23 H12 SING N N 49 KUE C22 H13 SING N N 50 KUE C22 H14 SING N N 51 KUE C21 H15 SING N N 52 KUE C21 H16 SING N N 53 KUE C20 H17 SING N N 54 KUE C20 H18 SING N N 55 KUE C19 H19 SING N N 56 KUE C19 H20 SING N N 57 KUE C18 H21 SING N N 58 KUE C18 H22 SING N N 59 KUE C17 H23 SING N N 60 KUE C17 H24 SING N N 61 KUE C16 H25 SING N N 62 KUE C2 H26 SING N N 63 KUE C1 H27 SING N N 64 KUE N H28 SING N N 65 # # 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 KUE InChI InChI 1.03 "InChI=1S/C24H28N4O5S/c1-33-22-12-11-17(34(31,32)28-13-7-3-2-4-8-14-28)15-21(22)25-23(29)16-20-18-9-5-6-10-19(18)24(30)27-26-20/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3,(H,25,29)(H,27,30)" KUE InChIKey InChI 1.03 ZQSQGRGBMUBDMZ-UHFFFAOYSA-N KUE SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4" KUE SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4" KUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCCC4" KUE SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCCC4" # _pdbx_chem_comp_identifier.comp_id KUE _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-(azocan-1-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 KUE "Create component" 2019-06-26 EBI KUE "Initial release" 2019-09-25 RCSB ##