data_K3W # _chem_comp.id K3W _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}-(3-methoxyphenyl)prop-2-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-17 _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 471.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3W _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 6RFN _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 K3W C1 C1 C 0 1 N N N 22.760 19.102 -5.900 9.334 -2.950 -0.901 C1 K3W 1 K3W C10 C2 C 0 1 Y N N 28.029 13.203 -2.136 0.029 1.498 0.053 C10 K3W 2 K3W C11 C3 C 0 1 Y N N 28.203 12.653 -0.842 -0.192 2.874 -0.130 C11 K3W 3 K3W C12 C4 C 0 1 N N N 29.554 12.872 1.115 0.560 5.111 -0.389 C12 K3W 4 K3W C13 C5 C 0 1 Y N N 27.882 11.313 -0.610 -1.488 3.359 -0.236 C13 K3W 5 K3W C14 C6 C 0 1 Y N N 27.386 10.518 -1.629 -2.561 2.498 -0.163 C14 K3W 6 K3W C15 C7 C 0 1 Y N N 27.197 11.043 -2.905 -2.353 1.126 0.019 C15 K3W 7 K3W C16 C8 C 0 1 Y N N 27.513 12.387 -3.149 -1.058 0.626 0.127 C16 K3W 8 K3W C17 C9 C 0 1 N N N 26.651 10.240 -4.041 -3.506 0.209 0.097 C17 K3W 9 K3W C18 C10 C 0 1 N N N 24.624 10.926 -6.887 -4.220 -3.361 -0.040 C18 K3W 10 K3W C19 C11 C 0 1 N N N 25.345 11.941 -7.771 -3.745 -3.457 -1.491 C19 K3W 11 K3W C2 C12 C 0 1 Y N N 24.050 17.117 -5.349 7.712 -1.303 -0.348 C2 K3W 12 K3W C20 C13 C 0 1 N N N 23.533 11.544 -6.010 -3.173 -3.990 0.882 C20 K3W 13 K3W C21 C14 C 0 1 N N N 25.924 8.853 -6.332 -5.620 -1.506 0.715 C21 K3W 14 K3W C22 C15 C 0 1 N N R 26.947 8.181 -5.444 -5.777 -0.031 0.993 C22 K3W 15 K3W C23 C16 C 0 1 N N N 26.977 6.645 -5.542 -7.227 0.412 0.918 C23 K3W 16 K3W C24 C17 C 0 1 N N N 25.864 6.007 -4.785 -7.696 0.506 -0.502 C24 K3W 17 K3W C25 C18 C 0 1 N N N 25.219 6.607 -3.806 -6.899 0.524 -1.521 C25 K3W 18 K3W C26 C19 C 0 1 N N N 25.417 8.038 -3.416 -5.415 0.415 -1.433 C26 K3W 19 K3W C27 C20 C 0 1 N N S 26.688 8.692 -4.003 -4.922 0.744 -0.019 C27 K3W 20 K3W C28 C21 C 0 1 Y N N 25.212 17.735 -4.861 6.417 -0.807 -0.341 C28 K3W 21 K3W C3 C22 C 0 1 Y N N 24.034 15.748 -5.582 8.735 -0.577 0.245 C3 K3W 22 K3W C4 C23 C 0 1 Y N N 25.175 15.008 -5.335 8.465 0.639 0.844 C4 K3W 23 K3W C5 C24 C 0 1 Y N N 26.325 15.602 -4.838 7.177 1.137 0.853 C5 K3W 24 K3W C6 C25 C 0 1 Y N N 26.355 16.971 -4.590 6.148 0.415 0.260 C6 K3W 25 K3W C7 C26 C 0 1 N N N 28.526 17.080 -3.223 3.796 0.074 0.347 C7 K3W 26 K3W C8 C27 C 0 1 N N N 28.536 15.683 -2.906 2.460 0.579 0.243 C8 K3W 27 K3W C9 C28 C 0 1 N N N 28.340 14.585 -2.423 1.365 0.993 0.157 C9 K3W 28 K3W N1 N1 N 0 1 N N N 27.584 17.542 -4.134 4.844 0.918 0.269 N1 K3W 29 K3W N2 N2 N 0 1 N N N 26.202 10.911 -5.050 -3.323 -1.064 0.261 N2 K3W 30 K3W N3 N3 N 0 1 N N N 25.624 10.191 -6.059 -4.404 -1.953 0.321 N3 K3W 31 K3W O1 O1 O 0 1 N N N 22.835 17.699 -5.630 7.978 -2.501 -0.931 O1 K3W 32 K3W O2 O2 O 0 1 N N N 29.301 17.814 -2.613 3.986 -1.118 0.506 O2 K3W 33 K3W O3 O3 O 0 1 N N N 28.730 13.478 0.117 0.860 3.727 -0.202 O3 K3W 34 K3W O4 O4 O 0 1 N N N 25.341 8.251 -7.218 -6.555 -2.270 0.843 O4 K3W 35 K3W H1 H1 H 0 1 N N N 21.715 19.382 -6.101 9.967 -2.228 -1.416 H1 K3W 36 K3W H2 H2 H 0 1 N N N 23.129 19.663 -5.029 9.661 -3.049 0.133 H2 K3W 37 K3W H3 H3 H 0 1 N N N 23.379 19.340 -6.778 9.407 -3.917 -1.400 H3 K3W 38 K3W H4 H4 H 0 1 N N N 29.908 13.642 1.816 0.013 5.242 -1.322 H4 K3W 39 K3W H5 H5 H 0 1 N N N 28.971 12.117 1.663 -0.048 5.467 0.442 H5 K3W 40 K3W H6 H6 H 0 1 N N N 30.418 12.390 0.634 1.488 5.681 -0.430 H6 K3W 41 K3W H7 H7 H 0 1 N N N 28.022 10.893 0.375 -1.656 4.417 -0.376 H7 K3W 42 K3W H8 H8 H 0 1 N N N 27.144 9.484 -1.433 -3.566 2.883 -0.246 H8 K3W 43 K3W H9 H9 H 0 1 N N N 27.356 12.799 -4.135 -0.895 -0.433 0.268 H9 K3W 44 K3W H10 H10 H 0 1 N N N 24.137 10.198 -7.552 -5.166 -3.891 0.069 H10 K3W 45 K3W H11 H11 H 0 1 N N N 24.609 12.484 -8.382 -2.799 -2.927 -1.600 H11 K3W 46 K3W H12 H12 H 0 1 N N N 25.893 12.654 -7.138 -3.608 -4.505 -1.760 H12 K3W 47 K3W H13 H13 H 0 1 N N N 26.053 11.416 -8.430 -4.490 -3.009 -2.148 H13 K3W 48 K3W H14 H14 H 0 1 N N N 23.060 10.757 -5.404 -3.511 -3.922 1.916 H14 K3W 49 K3W H15 H15 H 0 1 N N N 23.980 12.299 -5.346 -3.036 -5.038 0.613 H15 K3W 50 K3W H16 H16 H 0 1 N N N 22.775 12.020 -6.649 -2.227 -3.460 0.773 H16 K3W 51 K3W H17 H17 H 0 1 N N N 27.940 8.547 -5.744 -5.413 0.176 1.999 H17 K3W 52 K3W H18 H18 H 0 1 N N N 26.895 6.357 -6.600 -7.848 -0.308 1.452 H18 K3W 53 K3W H19 H19 H 0 1 N N N 27.933 6.284 -5.136 -7.327 1.388 1.393 H19 K3W 54 K3W H20 H20 H 0 1 N N N 25.571 5.002 -5.052 -8.759 0.562 -0.686 H20 K3W 55 K3W H21 H21 H 0 1 N N N 24.499 6.027 -3.247 -7.339 0.611 -2.503 H21 K3W 56 K3W H22 H22 H 0 1 N N N 25.479 8.090 -2.319 -5.114 -0.595 -1.709 H22 K3W 57 K3W H23 H23 H 0 1 N N N 24.544 8.612 -3.761 -4.964 1.124 -2.127 H23 K3W 58 K3W H24 H24 H 0 1 N N N 27.543 8.390 -3.380 -4.954 1.815 0.181 H24 K3W 59 K3W H25 H25 H 0 1 N N N 25.225 18.802 -4.694 5.620 -1.370 -0.803 H25 K3W 60 K3W H26 H26 H 0 1 N N N 23.140 15.267 -5.952 9.744 -0.964 0.240 H26 K3W 61 K3W H27 H27 H 0 1 N N N 25.171 13.946 -5.533 9.264 1.202 1.305 H27 K3W 62 K3W H28 H28 H 0 1 N N N 27.200 15.000 -4.643 6.969 2.087 1.321 H28 K3W 63 K3W H29 H29 H 0 1 N N N 27.804 18.428 -4.542 4.693 1.875 0.220 H29 K3W 64 # # 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 K3W C19 C18 SING N N 1 K3W O4 C21 DOUB N N 2 K3W C18 N3 SING N N 3 K3W C18 C20 SING N N 4 K3W C21 N3 SING N N 5 K3W C21 C22 SING N N 6 K3W N3 N2 SING N N 7 K3W C1 O1 SING N N 8 K3W O1 C2 SING N N 9 K3W C3 C2 DOUB Y N 10 K3W C3 C4 SING Y N 11 K3W C23 C22 SING N N 12 K3W C23 C24 SING N N 13 K3W C22 C27 SING N N 14 K3W C2 C28 SING Y N 15 K3W C4 C5 DOUB Y N 16 K3W N2 C17 DOUB N N 17 K3W C28 C6 DOUB Y N 18 K3W C5 C6 SING Y N 19 K3W C24 C25 DOUB N N 20 K3W C6 N1 SING N N 21 K3W N1 C7 SING N N 22 K3W C17 C27 SING N N 23 K3W C17 C15 SING N N 24 K3W C27 C26 SING N N 25 K3W C25 C26 SING N N 26 K3W C7 C8 SING N N 27 K3W C7 O2 DOUB N N 28 K3W C16 C15 DOUB Y N 29 K3W C16 C10 SING Y N 30 K3W C8 C9 TRIP N N 31 K3W C15 C14 SING Y N 32 K3W C9 C10 SING N N 33 K3W C10 C11 DOUB Y N 34 K3W C14 C13 DOUB Y N 35 K3W C11 C13 SING Y N 36 K3W C11 O3 SING N N 37 K3W O3 C12 SING N N 38 K3W C1 H1 SING N N 39 K3W C1 H2 SING N N 40 K3W C1 H3 SING N N 41 K3W C12 H4 SING N N 42 K3W C12 H5 SING N N 43 K3W C12 H6 SING N N 44 K3W C13 H7 SING N N 45 K3W C14 H8 SING N N 46 K3W C16 H9 SING N N 47 K3W C18 H10 SING N N 48 K3W C19 H11 SING N N 49 K3W C19 H12 SING N N 50 K3W C19 H13 SING N N 51 K3W C20 H14 SING N N 52 K3W C20 H15 SING N N 53 K3W C20 H16 SING N N 54 K3W C22 H17 SING N N 55 K3W C23 H18 SING N N 56 K3W C23 H19 SING N N 57 K3W C24 H20 SING N N 58 K3W C25 H21 SING N N 59 K3W C26 H22 SING N N 60 K3W C26 H23 SING N N 61 K3W C27 H24 SING N N 62 K3W C28 H25 SING N N 63 K3W C3 H26 SING N N 64 K3W C4 H27 SING N N 65 K3W C5 H28 SING N N 66 K3W N1 H29 SING N N 67 # # 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 K3W InChI InChI 1.03 "InChI=1S/C28H29N3O4/c1-18(2)31-28(33)24-11-6-5-10-23(24)27(30-31)20-12-14-25(35-4)19(16-20)13-15-26(32)29-21-8-7-9-22(17-21)34-3/h5-9,12,14,16-18,23-24H,10-11H2,1-4H3,(H,29,32)/t23-,24+/m0/s1" K3W InChIKey InChI 1.03 FLXJAXHKQHLPKX-BJKOFHAPSA-N K3W SMILES_CANONICAL CACTVS 3.385 "COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)c1" K3W SMILES CACTVS 3.385 "COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34)c1" K3W 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)Nc4cccc(c4)OC)OC" K3W SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC" # _pdbx_chem_comp_identifier.comp_id K3W _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}-(3-methoxyphenyl)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 K3W "Create component" 2019-04-17 RCSB K3W "Initial release" 2019-07-24 RCSB ##