data_K3N # _chem_comp.id K3N _chem_comp.name "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H39 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _chem_comp.pdbx_modified_date 2019-07-19 _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 477.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3N _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 6RGK _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 K3N C29 C1 C 0 1 N N S 26.781 8.787 -4.046 -3.314 2.036 0.153 C29 K3N 1 K3N C28 C2 C 0 1 N N N 25.563 8.310 -3.279 -3.875 2.009 -1.272 C28 K3N 2 K3N C27 C3 C 0 1 N N N 25.256 6.869 -3.489 -5.155 2.841 -1.344 C27 K3N 3 K3N C26 C4 C 0 1 N N N 25.633 6.197 -4.555 -6.198 2.240 -0.398 C26 K3N 4 K3N C25 C5 C 0 1 N N N 26.699 6.663 -5.483 -5.658 2.289 1.033 C25 K3N 5 K3N C23 C6 C 0 1 N N N 25.843 8.868 -6.334 -4.589 0.056 0.850 C23 K3N 6 K3N C5 C7 C 0 1 N N N 28.896 17.111 -2.927 4.870 -1.043 0.177 C5 K3N 7 K3N C6 C8 C 0 1 N N N 28.646 15.755 -2.583 3.725 -0.185 0.130 C6 K3N 8 K3N C1 C9 C 0 1 N N N 23.903 17.612 -5.624 11.049 -0.638 -0.083 C1 K3N 9 K3N C7 C10 C 0 1 N N N 28.412 14.604 -2.366 2.786 0.519 0.092 C7 K3N 10 K3N C8 C11 C 0 1 Y N N 28.104 13.216 -2.177 1.641 1.378 0.045 C8 K3N 11 K3N C9 C12 C 0 1 Y N N 28.319 12.612 -0.923 1.806 2.766 -0.102 C9 K3N 12 K3N C2 C13 C 0 1 N N N 25.033 17.325 -4.665 9.776 -1.478 0.047 C2 K3N 13 K3N C10 C14 C 0 1 N N N 29.489 12.810 1.156 3.144 4.713 -0.346 C10 K3N 14 K3N C3 C15 C 0 1 N N N 26.370 17.863 -5.148 8.553 -0.560 -0.003 C3 K3N 15 K3N C4 C16 C 0 1 N N N 27.511 16.885 -4.937 7.280 -1.399 0.127 C4 K3N 16 K3N C11 C17 C 0 1 Y N N 28.019 11.270 -0.746 0.694 3.595 -0.147 C11 K3N 17 K3N C13 C18 C 0 1 Y N N 27.295 11.108 -3.038 -0.751 1.683 0.098 C13 K3N 18 K3N C16 C19 C 0 1 N N N 24.566 10.901 -6.872 -3.785 -2.119 0.078 C16 K3N 19 K3N C12 C20 C 0 1 Y N N 27.512 10.528 -1.796 -0.573 3.064 -0.049 C12 K3N 20 K3N C14 C21 C 0 1 Y N N 27.592 12.455 -3.226 0.357 0.839 0.139 C14 K3N 21 K3N C15 C22 C 0 1 N N N 26.748 10.293 -4.157 -2.110 1.121 0.203 C15 K3N 22 K3N C17 C23 C 0 1 N N N 23.442 11.411 -5.980 -3.410 -2.322 -1.314 C17 K3N 23 K3N C18 C24 C 0 1 N N N 22.286 12.068 -6.732 -3.682 -3.763 -1.791 C18 K3N 24 K3N C19 C25 C 0 1 N N N 22.458 13.551 -6.954 -2.561 -4.645 -1.311 C19 K3N 25 K3N C20 C26 C 0 1 N N N 23.516 13.906 -7.969 -2.885 -5.333 0.029 C20 K3N 26 K3N C21 C27 C 0 1 N N N 24.155 12.715 -8.640 -3.582 -4.393 1.030 C21 K3N 27 K3N C22 C28 C 0 1 N N N 25.168 11.975 -7.769 -2.979 -3.014 1.041 C22 K3N 28 K3N C24 C29 C 0 1 N N R 26.854 8.187 -5.464 -4.366 1.518 1.134 C24 K3N 29 K3N N1 N1 N 0 1 N N N 28.617 17.468 -4.193 6.109 -0.521 0.080 N1 K3N 30 K3N N2 N2 N 0 1 N N N 26.268 10.933 -5.166 -2.275 -0.157 0.339 N2 K3N 31 K3N N3 N3 N 0 1 N N N 25.607 10.187 -6.093 -3.556 -0.716 0.431 N3 K3N 32 K3N O1 O1 O 0 1 N N N 29.342 17.876 -2.078 4.725 -2.245 0.304 O1 K3N 33 K3N O2 O2 O 0 1 N N N 28.823 13.424 0.058 3.051 3.295 -0.199 O2 K3N 34 K3N O3 O3 O 0 1 N N N 25.251 8.278 -7.222 -5.695 -0.421 0.999 O3 K3N 35 K3N H1 H1 H 0 1 N N N 27.686 8.490 -3.495 -3.022 3.052 0.420 H1 K3N 36 K3N H2 H2 H 0 1 N N N 25.740 8.475 -2.206 -3.137 2.421 -1.960 H2 K3N 37 K3N H3 H3 H 0 1 N N N 24.694 8.902 -3.602 -4.097 0.980 -1.554 H3 K3N 38 K3N H4 H4 H 0 1 N N N 24.160 6.786 -3.453 -4.941 3.867 -1.046 H4 K3N 39 K3N H5 H5 H 0 1 N N N 25.692 6.340 -2.629 -5.539 2.830 -2.365 H5 K3N 40 K3N H6 H6 H 0 1 N N N 24.729 6.077 -5.171 -7.122 2.816 -0.459 H6 K3N 41 K3N H7 H7 H 0 1 N N N 25.961 5.213 -4.190 -6.394 1.206 -0.680 H7 K3N 42 K3N H8 H8 H 0 1 N N N 26.444 6.345 -6.505 -5.480 3.330 1.303 H8 K3N 43 K3N H9 H9 H 0 1 N N N 27.654 6.206 -5.185 -6.390 1.861 1.718 H9 K3N 44 K3N H10 H10 H 0 1 N N N 22.966 17.200 -5.221 11.097 0.077 0.737 H10 K3N 45 K3N H11 H11 H 0 1 N N N 23.800 18.699 -5.754 11.920 -1.292 -0.048 H11 K3N 46 K3N H12 H12 H 0 1 N N N 24.120 17.146 -6.596 11.035 -0.102 -1.032 H12 K3N 47 K3N H13 H13 H 0 1 N N N 24.797 17.789 -3.696 9.727 -2.193 -0.774 H13 K3N 48 K3N H14 H14 H 0 1 N N N 25.118 16.236 -4.539 9.790 -2.013 0.996 H14 K3N 49 K3N H15 H15 H 0 1 N N N 29.835 13.585 1.855 4.192 5.004 -0.412 H15 K3N 50 K3N H16 H16 H 0 1 N N N 28.794 12.133 1.674 2.624 5.019 -1.255 H16 K3N 51 K3N H17 H17 H 0 1 N N N 30.353 12.237 0.787 2.685 5.199 0.515 H17 K3N 52 K3N H18 H18 H 0 1 N N N 26.595 18.789 -4.598 8.601 0.156 0.818 H18 K3N 53 K3N H19 H19 H 0 1 N N N 26.292 18.084 -6.223 8.539 -0.024 -0.952 H19 K3N 54 K3N H20 H20 H 0 1 N N N 27.131 16.016 -4.380 7.231 -2.115 -0.693 H20 K3N 55 K3N H21 H21 H 0 1 N N N 27.881 16.558 -5.920 7.294 -1.935 1.077 H21 K3N 56 K3N H22 H22 H 0 1 N N N 28.182 10.804 0.214 0.823 4.661 -0.260 H22 K3N 57 K3N H23 H23 H 0 1 N N N 24.111 10.159 -7.545 -4.845 -2.343 0.194 H23 K3N 58 K3N H24 H24 H 0 1 N N N 27.282 9.483 -1.648 -1.434 3.716 -0.081 H24 K3N 59 K3N H25 H25 H 0 1 N N N 27.425 12.913 -4.190 0.222 -0.226 0.252 H25 K3N 60 K3N H26 H26 H 0 1 N N N 23.042 10.559 -5.411 -3.977 -1.631 -1.937 H26 K3N 61 K3N H27 H27 H 0 1 N N N 23.864 12.151 -5.284 -2.347 -2.109 -1.427 H27 K3N 62 K3N H28 H28 H 0 1 N N N 21.364 11.910 -6.154 -4.627 -4.114 -1.377 H28 K3N 63 K3N H29 H29 H 0 1 N N N 22.191 11.581 -7.714 -3.728 -3.786 -2.880 H29 K3N 64 K3N H30 H30 H 0 1 N N N 22.731 14.014 -5.994 -2.368 -5.411 -2.063 H30 K3N 65 K3N H31 H31 H 0 1 N N N 21.498 13.962 -7.299 -1.664 -4.039 -1.187 H31 K3N 66 K3N H32 H32 H 0 1 N N N 24.305 14.479 -7.459 -3.536 -6.187 -0.163 H32 K3N 67 K3N H33 H33 H 0 1 N N N 23.052 14.532 -8.746 -1.957 -5.692 0.473 H33 K3N 68 K3N H34 H34 H 0 1 N N N 23.359 12.009 -8.920 -4.637 -4.314 0.765 H34 K3N 69 K3N H35 H35 H 0 1 N N N 24.670 13.065 -9.547 -3.503 -4.820 2.030 H35 K3N 70 K3N H36 H36 H 0 1 N N N 25.905 11.496 -8.431 -1.941 -3.066 0.711 H36 K3N 71 K3N H37 H37 H 0 1 N N N 25.674 12.713 -7.129 -3.025 -2.602 2.049 H37 K3N 72 K3N H38 H38 H 0 1 N N N 27.852 8.420 -5.865 -3.973 1.623 2.145 H38 K3N 73 K3N H39 H39 H 0 1 N N N 29.189 18.157 -4.638 6.225 0.437 -0.022 H39 K3N 74 # # 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 K3N C21 C20 SING N N 1 K3N C21 C22 SING N N 2 K3N C20 C19 SING N N 3 K3N C22 C16 SING N N 4 K3N O3 C23 DOUB N N 5 K3N C19 C18 SING N N 6 K3N C16 N3 SING N N 7 K3N C16 C17 SING N N 8 K3N C18 C17 SING N N 9 K3N C23 N3 SING N N 10 K3N C23 C24 SING N N 11 K3N N3 N2 SING N N 12 K3N C1 C2 SING N N 13 K3N C25 C24 SING N N 14 K3N C25 C26 SING N N 15 K3N C24 C29 SING N N 16 K3N N2 C15 DOUB N N 17 K3N C3 C4 SING N N 18 K3N C3 C2 SING N N 19 K3N C4 N1 SING N N 20 K3N C26 C27 SING N N 21 K3N N1 C5 SING N N 22 K3N C15 C29 SING N N 23 K3N C15 C13 SING N N 24 K3N C29 C28 SING N N 25 K3N C27 C28 SING N N 26 K3N C14 C13 DOUB Y N 27 K3N C14 C8 SING Y N 28 K3N C13 C12 SING Y N 29 K3N C5 C6 SING N N 30 K3N C5 O1 DOUB N N 31 K3N C6 C7 TRIP N N 32 K3N C7 C8 SING N N 33 K3N C8 C9 DOUB Y N 34 K3N C12 C11 DOUB Y N 35 K3N C9 C11 SING Y N 36 K3N C9 O2 SING N N 37 K3N O2 C10 SING N N 38 K3N C29 H1 SING N N 39 K3N C28 H2 SING N N 40 K3N C28 H3 SING N N 41 K3N C27 H4 SING N N 42 K3N C27 H5 SING N N 43 K3N C26 H6 SING N N 44 K3N C26 H7 SING N N 45 K3N C25 H8 SING N N 46 K3N C25 H9 SING N N 47 K3N C1 H10 SING N N 48 K3N C1 H11 SING N N 49 K3N C1 H12 SING N N 50 K3N C2 H13 SING N N 51 K3N C2 H14 SING N N 52 K3N C10 H15 SING N N 53 K3N C10 H16 SING N N 54 K3N C10 H17 SING N N 55 K3N C3 H18 SING N N 56 K3N C3 H19 SING N N 57 K3N C4 H20 SING N N 58 K3N C4 H21 SING N N 59 K3N C11 H22 SING N N 60 K3N C16 H23 SING N N 61 K3N C12 H24 SING N N 62 K3N C14 H25 SING N N 63 K3N C17 H26 SING N N 64 K3N C17 H27 SING N N 65 K3N C18 H28 SING N N 66 K3N C18 H29 SING N N 67 K3N C19 H30 SING N N 68 K3N C19 H31 SING N N 69 K3N C20 H32 SING N N 70 K3N C20 H33 SING N N 71 K3N C21 H34 SING N N 72 K3N C21 H35 SING N N 73 K3N C22 H36 SING N N 74 K3N C22 H37 SING N N 75 K3N C24 H38 SING N N 76 K3N N1 H39 SING N N 77 # # 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 K3N InChI InChI 1.03 "InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1" K3N InChIKey InChI 1.03 QLHBWGPAEHWNOH-LOSJGSFVSA-N K3N SMILES_CANONICAL CACTVS 3.385 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24" K3N SMILES CACTVS 3.385 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24" K3N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4" K3N SMILES "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4" # _pdbx_chem_comp_identifier.comp_id K3N _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 "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K3N "Create component" 2019-04-16 EBI K3N "Initial release" 2019-07-24 RCSB ##