data_K1Q # _chem_comp.id K1Q _chem_comp.name "3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 F 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 487.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1Q _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 6RFW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 K1Q C6 C1 C 0 1 Y N N 27.306 10.474 -1.813 2.916 2.429 -0.023 C6 K1Q 1 K1Q C5 C2 C 0 1 Y N N 27.004 11.063 -3.036 2.829 1.033 -0.090 C5 K1Q 2 K1Q C8 C3 C 0 1 N N N 26.444 10.260 -4.160 4.058 0.218 -0.118 C8 K1Q 3 K1Q C4 C4 C 0 1 Y N N 27.220 12.434 -3.223 1.582 0.414 -0.131 C4 K1Q 4 K1Q N3 N1 N 0 1 N N N 28.548 17.521 -4.042 -4.323 0.176 -0.197 N3 K1Q 5 K1Q C2 C5 C 0 1 Y N N 28.053 12.604 -0.958 0.523 2.591 -0.037 C2 K1Q 6 K1Q N1 N2 N 0 1 N N N 25.845 10.923 -5.086 3.987 -1.075 -0.181 N1 K1Q 7 K1Q C1 C6 C 0 1 N N N 29.186 12.839 1.147 -0.423 4.767 0.060 C1 K1Q 8 K1Q C10 C7 C 0 1 N N N 24.962 11.870 -7.891 4.646 -3.271 1.743 C10 K1Q 9 K1Q C11 C8 C 0 1 N N N 23.318 11.696 -5.966 4.095 -4.047 -0.567 C11 K1Q 10 K1Q C12 C9 C 0 1 N N N 25.709 8.951 -6.495 6.308 -1.347 -0.650 C12 K1Q 11 K1Q C13 C10 C 0 1 N N R 26.801 8.300 -5.673 6.327 0.103 -1.043 C13 K1Q 12 K1Q C14 C11 C 0 1 N N N 26.896 6.769 -5.810 7.732 0.677 -1.033 C14 K1Q 13 K1Q C15 C12 C 0 1 N N N 25.912 6.041 -4.958 8.211 0.924 0.366 C15 K1Q 14 K1Q C16 C13 C 0 1 N N N 25.288 6.587 -3.934 7.430 0.952 1.396 C16 K1Q 15 K1Q C17 C14 C 0 1 N N N 25.409 8.026 -3.554 5.965 0.720 1.345 C17 K1Q 16 K1Q C18 C15 C 0 1 N N S 26.609 8.738 -4.199 5.422 0.883 -0.080 C18 K1Q 17 K1Q C19 C16 C 0 1 N N N 28.016 14.624 -2.379 -0.864 0.564 -0.147 C19 K1Q 18 K1Q C20 C17 C 0 1 N N N 28.357 15.768 -2.533 -1.919 0.050 -0.181 C20 K1Q 19 K1Q C21 C18 C 0 1 N N N 28.834 17.089 -2.807 -3.206 -0.577 -0.223 C21 K1Q 20 K1Q C22 C19 C 0 1 N N N 28.267 16.609 -5.133 -5.640 -0.466 -0.240 C22 K1Q 21 K1Q C23 C20 C 0 1 N N N 27.320 17.206 -6.114 -6.731 0.606 -0.199 C23 K1Q 22 K1Q C24 C21 C 0 1 Y N N 25.867 17.368 -5.716 -8.085 -0.054 -0.243 C24 K1Q 23 K1Q C25 C22 C 0 1 Y N N 24.978 16.299 -5.651 -8.672 -0.508 0.925 C25 K1Q 24 K1Q C26 C23 C 0 1 Y N N 23.641 16.442 -5.367 -9.917 -1.115 0.883 C26 K1Q 25 K1Q C27 C24 C 0 1 Y N N 23.148 17.708 -5.158 -10.571 -1.265 -0.325 C27 K1Q 26 K1Q C28 C25 C 0 1 Y N N 23.989 18.805 -5.227 -9.983 -0.811 -1.491 C28 K1Q 27 K1Q C29 C26 C 0 1 Y N N 25.338 18.640 -5.511 -8.744 -0.200 -1.449 C29 K1Q 28 K1Q C3 C27 C 0 1 Y N N 27.742 13.220 -2.190 0.423 1.191 -0.105 C3 K1Q 29 K1Q C7 C28 C 0 1 Y N N 27.825 11.238 -0.784 1.772 3.195 0.004 C7 K1Q 30 K1Q C9 C29 C 0 1 N N N 24.271 10.948 -6.897 5.091 -3.252 0.280 C9 K1Q 31 K1Q F1 F1 F 0 1 N N N 25.454 15.043 -5.857 -8.032 -0.361 2.106 F1 K1Q 32 K1Q N2 N3 N 0 1 N N N 25.308 10.217 -6.121 5.142 -1.868 -0.197 N2 K1Q 33 K1Q O1 O1 O 0 1 N N N 28.565 13.434 0.008 -0.600 3.351 -0.010 O1 K1Q 34 K1Q O2 O2 O 0 1 N N N 25.173 8.397 -7.439 7.306 -2.032 -0.735 O2 K1Q 35 K1Q O3 O3 O 0 1 N N N 29.469 17.775 -2.004 -3.290 -1.790 -0.283 O3 K1Q 36 K1Q H1 H1 H 0 1 N N N 27.135 9.418 -1.667 3.884 2.906 0.013 H1 K1Q 37 K1Q H2 H2 H 0 1 N N N 26.981 12.889 -4.173 1.513 -0.662 -0.184 H2 K1Q 38 K1Q H3 H3 H 0 1 N N N 28.528 18.505 -4.217 -4.256 1.142 -0.150 H3 K1Q 39 K1Q H4 H4 H 0 1 N N N 29.543 13.628 1.825 0.124 5.021 0.968 H4 K1Q 40 K1Q H5 H5 H 0 1 N N N 28.456 12.206 1.673 0.140 5.107 -0.809 H5 K1Q 41 K1Q H6 H6 H 0 1 N N N 30.037 12.223 0.821 -1.397 5.255 0.075 H6 K1Q 42 K1Q H7 H7 H 0 1 N N N 24.205 12.417 -8.472 3.657 -2.821 1.828 H7 K1Q 43 K1Q H8 H8 H 0 1 N N N 25.595 12.587 -7.347 4.608 -4.301 2.098 H8 K1Q 44 K1Q H9 H9 H 0 1 N N N 25.586 11.273 -8.572 5.356 -2.705 2.347 H9 K1Q 45 K1Q H10 H10 H 0 1 N N N 22.848 10.984 -5.272 4.413 -4.033 -1.610 H10 K1Q 46 K1Q H11 H11 H 0 1 N N N 23.880 12.449 -5.394 4.057 -5.076 -0.212 H11 K1Q 47 K1Q H12 H12 H 0 1 N N N 22.539 12.194 -6.562 3.106 -3.596 -0.482 H12 K1Q 48 K1Q H13 H13 H 0 1 N N N 27.761 8.716 -6.011 5.931 0.197 -2.054 H13 K1Q 49 K1Q H14 H14 H 0 1 N N N 26.715 6.500 -6.861 8.408 -0.025 -1.522 H14 K1Q 50 K1Q H15 H15 H 0 1 N N N 27.909 6.454 -5.520 7.738 1.617 -1.584 H15 K1Q 51 K1Q H16 H16 H 0 1 N N N 25.699 5.009 -5.193 9.267 1.089 0.522 H16 K1Q 52 K1Q H17 H17 H 0 1 N N N 24.650 5.956 -3.333 7.874 1.156 2.360 H17 K1Q 53 K1Q H18 H18 H 0 1 N N N 25.515 8.089 -2.461 5.750 -0.288 1.698 H18 K1Q 54 K1Q H19 H19 H 0 1 N N N 24.490 8.545 -3.864 5.467 1.439 1.996 H19 K1Q 55 K1Q H20 H20 H 0 1 N N N 27.516 8.470 -3.638 5.355 1.932 -0.369 H20 K1Q 56 K1Q H21 H21 H 0 1 N N N 27.825 15.688 -4.724 -5.733 -1.043 -1.160 H21 K1Q 57 K1Q H22 H22 H 0 1 N N N 29.209 16.366 -5.647 -5.749 -1.129 0.618 H22 K1Q 58 K1Q H23 H23 H 0 1 N N N 27.341 16.571 -7.012 -6.638 1.184 0.721 H23 K1Q 59 K1Q H24 H24 H 0 1 N N N 27.701 18.207 -6.364 -6.622 1.269 -1.057 H24 K1Q 60 K1Q H25 H25 H 0 1 N N N 22.993 15.580 -5.309 -10.376 -1.470 1.794 H25 K1Q 61 K1Q H26 H26 H 0 1 N N N 22.100 17.847 -4.939 -11.541 -1.738 -0.358 H26 K1Q 62 K1Q H27 H27 H 0 1 N N N 23.593 19.796 -5.059 -10.495 -0.929 -2.435 H27 K1Q 63 K1Q H28 H28 H 0 1 N N N 25.982 19.505 -5.573 -8.288 0.158 -2.360 H28 K1Q 64 K1Q H29 H29 H 0 1 N N N 28.056 10.773 0.163 1.847 4.271 0.060 H29 K1Q 65 K1Q H30 H30 H 0 1 N N N 23.682 10.215 -7.467 6.081 -3.702 0.195 H30 K1Q 66 # # 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 K1Q C10 C9 SING N N 1 K1Q O2 C12 DOUB N N 2 K1Q C9 N2 SING N N 3 K1Q C9 C11 SING N N 4 K1Q C12 N2 SING N N 5 K1Q C12 C13 SING N N 6 K1Q N2 N1 SING N N 7 K1Q C23 C24 SING N N 8 K1Q C23 C22 SING N N 9 K1Q F1 C25 SING N N 10 K1Q C14 C13 SING N N 11 K1Q C14 C15 SING N N 12 K1Q C24 C25 DOUB Y N 13 K1Q C24 C29 SING Y N 14 K1Q C13 C18 SING N N 15 K1Q C25 C26 SING Y N 16 K1Q C29 C28 DOUB Y N 17 K1Q C26 C27 DOUB Y N 18 K1Q C28 C27 SING Y N 19 K1Q C22 N3 SING N N 20 K1Q N1 C8 DOUB N N 21 K1Q C15 C16 DOUB N N 22 K1Q C18 C8 SING N N 23 K1Q C18 C17 SING N N 24 K1Q C8 C5 SING N N 25 K1Q N3 C21 SING N N 26 K1Q C16 C17 SING N N 27 K1Q C4 C5 DOUB Y N 28 K1Q C4 C3 SING Y N 29 K1Q C5 C6 SING Y N 30 K1Q C21 C20 SING N N 31 K1Q C21 O3 DOUB N N 32 K1Q C20 C19 TRIP N N 33 K1Q C19 C3 SING N N 34 K1Q C3 C2 DOUB Y N 35 K1Q C6 C7 DOUB Y N 36 K1Q C2 C7 SING Y N 37 K1Q C2 O1 SING N N 38 K1Q O1 C1 SING N N 39 K1Q C6 H1 SING N N 40 K1Q C4 H2 SING N N 41 K1Q N3 H3 SING N N 42 K1Q C1 H4 SING N N 43 K1Q C1 H5 SING N N 44 K1Q C1 H6 SING N N 45 K1Q C10 H7 SING N N 46 K1Q C10 H8 SING N N 47 K1Q C10 H9 SING N N 48 K1Q C11 H10 SING N N 49 K1Q C11 H11 SING N N 50 K1Q C11 H12 SING N N 51 K1Q C13 H13 SING N N 52 K1Q C14 H14 SING N N 53 K1Q C14 H15 SING N N 54 K1Q C15 H16 SING N N 55 K1Q C16 H17 SING N N 56 K1Q C17 H18 SING N N 57 K1Q C17 H19 SING N N 58 K1Q C18 H20 SING N N 59 K1Q C22 H21 SING N N 60 K1Q C22 H22 SING N N 61 K1Q C23 H23 SING N N 62 K1Q C23 H24 SING N N 63 K1Q C26 H25 SING N N 64 K1Q C27 H26 SING N N 65 K1Q C28 H27 SING N N 66 K1Q C29 H28 SING N N 67 K1Q C7 H29 SING N N 68 K1Q C9 H30 SING N N 69 # # 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 K1Q InChI InChI 1.03 "InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1" K1Q InChIKey InChI 1.03 UAIXEGFVIVPDNH-BJKOFHAPSA-N K1Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34" K1Q SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34" K1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC" K1Q SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC" # _pdbx_chem_comp_identifier.comp_id K1Q _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})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]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 K1Q "Create component" 2019-04-16 RCSB K1Q "Initial release" 2019-07-24 RCSB ##