data_GMW # _chem_comp.id GMW _chem_comp.name "(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H37 F N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-28 _chem_comp.pdbx_modified_date 2019-03-15 _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 664.725 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GMW _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 6HRT _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 GMW C1 C1 C 0 1 Y N N 23.313 5.638 -3.190 -5.252 -0.536 0.184 C1 GMW 1 GMW C2 C2 C 0 1 Y N N 24.298 5.717 -4.133 -6.514 -0.495 -0.344 C2 GMW 2 GMW C3 C3 C 0 1 Y N N 25.594 6.139 -3.834 -7.582 -0.956 0.439 C3 GMW 3 GMW C4 C4 C 0 1 Y N N 25.920 6.443 -2.494 -7.323 -1.438 1.724 C4 GMW 4 GMW C6 C5 C 0 1 Y N N 23.738 5.985 -1.843 -5.066 -1.029 1.474 C6 GMW 5 GMW C12 C6 C 0 1 N N N 27.484 8.440 -7.802 -9.304 2.522 -0.830 C12 GMW 6 GMW C15 C7 C 0 1 N N N 25.155 7.588 -6.405 -10.689 0.068 -1.514 C15 GMW 7 GMW C16 C8 C 0 1 Y N N 24.875 7.139 3.396 0.608 -1.439 -0.157 C16 GMW 8 GMW C17 C9 C 0 1 Y N N 26.125 6.675 3.095 0.489 -2.643 -0.843 C17 GMW 9 GMW C18 C10 C 0 1 Y N N 27.230 7.143 3.735 1.627 -3.328 -1.226 C18 GMW 10 GMW C23 C11 C 0 1 N N N 22.527 6.277 3.197 -0.642 0.671 -0.071 C23 GMW 11 GMW C25 C12 C 0 1 N N N 21.505 5.729 1.089 -2.720 0.878 1.011 C25 GMW 12 GMW C26 C13 C 0 1 N N N 22.790 6.052 0.504 -2.718 -0.501 1.316 C26 GMW 13 GMW C27 C14 C 0 1 N N N 23.877 6.530 1.188 -1.655 -1.268 0.927 C27 GMW 14 GMW O28 O1 O 0 1 N N N 20.498 5.335 0.489 -3.657 1.576 1.366 O28 GMW 15 GMW N5 N1 N 0 1 Y N N 24.958 6.348 -1.540 -6.094 -1.458 2.195 N5 GMW 16 GMW N7 N2 N 0 1 N N N 22.702 5.870 -0.933 -3.790 -1.076 2.010 N7 GMW 17 GMW C8 C15 C 0 1 N N N 26.690 6.264 -4.868 -8.961 -0.933 -0.086 C8 GMW 18 GMW N9 N3 N 0 1 N N N 26.483 6.950 -6.050 -9.365 0.086 -0.871 N9 GMW 19 GMW O10 O2 O 0 1 N N N 27.763 5.781 -4.577 -9.731 -1.832 0.188 O10 GMW 20 GMW C11 C16 C 0 1 N N N 27.567 7.069 -7.086 -8.496 1.249 -1.109 C11 GMW 21 GMW O13 O3 O 0 1 N N N 26.155 8.693 -8.318 -10.524 2.477 -1.574 O13 GMW 22 GMW C14 C17 C 0 1 N N N 25.272 8.908 -7.211 -11.390 1.398 -1.215 C14 GMW 23 GMW C19 C18 C 0 1 Y N N 27.076 8.034 4.788 2.877 -2.821 -0.931 C19 GMW 24 GMW C20 C19 C 0 1 Y N N 25.825 8.505 5.070 3.003 -1.621 -0.239 C20 GMW 25 GMW C21 C20 C 0 1 Y N N 24.652 8.088 4.427 1.867 -0.932 0.155 C21 GMW 26 GMW C22 C21 C 0 1 N N N 23.711 6.642 2.627 -0.593 -0.658 0.231 C22 GMW 27 GMW N24 N4 N 0 1 N N N 21.432 5.897 2.488 -1.696 1.427 0.333 N24 GMW 28 GMW N29 N5 N 0 1 N N N 25.679 9.441 6.161 4.272 -1.111 0.058 N29 GMW 29 GMW C30 C22 C 0 1 N N N 25.586 8.979 7.471 5.154 -0.921 -0.945 C30 GMW 30 GMW C31 C23 C 0 1 N N N 25.093 11.709 6.679 5.745 -0.331 1.735 C31 GMW 31 GMW N32 N6 N 0 1 N N N 25.401 10.784 5.799 4.588 -0.807 1.382 N32 GMW 32 GMW O33 O4 O 0 1 N N N 25.778 7.790 7.685 4.853 -1.189 -2.095 O33 GMW 33 GMW C34 C24 C 0 1 Y N N 25.109 11.355 8.087 6.777 -0.093 0.726 C34 GMW 34 GMW C35 C25 C 0 1 Y N N 25.325 10.016 8.469 6.482 -0.387 -0.626 C35 GMW 35 GMW C36 C26 C 0 1 Y N N 25.265 9.806 9.850 7.446 -0.165 -1.611 C36 GMW 36 GMW C37 C27 C 0 1 Y N N 25.016 10.749 10.771 8.680 0.340 -1.252 C37 GMW 37 GMW C38 C28 C 0 1 Y N N 24.810 12.039 10.374 8.969 0.628 0.075 C38 GMW 38 GMW C39 C29 C 0 1 Y N N 24.851 12.396 9.019 8.032 0.416 1.062 C39 GMW 39 GMW C40 C30 C 0 1 N N N 22.418 6.294 4.729 0.481 1.292 -0.858 C40 GMW 40 GMW C41 C31 C 0 1 N N N 23.269 8.667 4.682 1.975 0.354 0.928 C41 GMW 41 GMW C42 C32 C 0 1 N N S 22.202 7.744 5.297 1.695 1.554 0.026 C42 GMW 42 GMW F43 F1 F 0 1 N N N 25.457 8.529 10.276 7.174 -0.442 -2.905 F43 GMW 43 GMW C44 C33 C 0 1 N N N 24.636 13.109 11.409 10.324 1.177 0.439 C44 GMW 44 GMW C45 C34 C 0 1 N N N 23.922 12.572 12.665 11.016 0.223 1.415 C45 GMW 45 GMW C46 C35 C 0 1 N N N 26.014 13.714 11.690 11.174 1.319 -0.825 C46 GMW 46 GMW C47 C36 C 0 1 N N N 23.679 14.208 11.010 10.158 2.548 1.098 C47 GMW 47 GMW O48 O5 O 0 1 N N N 22.465 7.678 6.663 1.448 2.704 0.837 O48 GMW 48 GMW C49 C37 C 0 1 N N N 20.114 5.665 3.117 -1.718 2.860 0.026 C49 GMW 49 GMW H1 H1 H 0 1 N N N 22.301 5.342 -3.425 -4.407 -0.192 -0.395 H1 GMW 50 GMW H2 H2 H 0 1 N N N 24.064 5.442 -5.151 -6.683 -0.117 -1.342 H2 GMW 51 GMW H3 H3 H 0 1 N N N 26.922 6.747 -2.231 -8.137 -1.795 2.337 H3 GMW 52 GMW H4 H4 H 0 1 N N N 28.199 8.450 -8.638 -9.529 2.584 0.235 H4 GMW 53 GMW H5 H5 H 0 1 N N N 27.746 9.233 -7.086 -8.725 3.395 -1.132 H5 GMW 54 GMW H6 H6 H 0 1 N N N 24.616 7.802 -5.470 -10.572 -0.052 -2.591 H6 GMW 55 GMW H7 H7 H 0 1 N N N 24.578 6.869 -7.005 -11.279 -0.757 -1.115 H7 GMW 56 GMW H8 H8 H 0 1 N N N 26.238 5.919 2.332 -0.487 -3.041 -1.074 H8 GMW 57 GMW H9 H9 H 0 1 N N N 28.215 6.825 3.428 1.537 -4.264 -1.759 H9 GMW 58 GMW H10 H10 H 0 1 N N N 24.795 6.805 0.691 -1.631 -2.325 1.149 H10 GMW 59 GMW H11 H11 H 0 1 N N N 21.802 5.638 -1.303 -3.639 -1.507 2.866 H11 GMW 60 GMW H12 H12 H 0 1 N N N 27.449 6.265 -7.828 -8.159 1.249 -2.146 H12 GMW 61 GMW H13 H13 H 0 1 N N N 28.548 6.975 -6.597 -7.635 1.208 -0.442 H13 GMW 62 GMW H14 H14 H 0 1 N N N 25.675 9.702 -6.565 -12.311 1.462 -1.793 H14 GMW 63 GMW H15 H15 H 0 1 N N N 24.280 9.205 -7.581 -11.622 1.456 -0.151 H15 GMW 64 GMW H16 H16 H 0 1 N N N 27.928 8.349 5.373 3.762 -3.359 -1.238 H16 GMW 65 GMW H17 H17 H 0 1 N N N 24.834 12.709 6.363 5.946 -0.115 2.774 H17 GMW 66 GMW H18 H18 H 0 1 N N N 24.979 10.490 11.819 9.428 0.513 -2.012 H18 GMW 67 GMW H19 H19 H 0 1 N N N 24.694 13.415 8.698 8.266 0.648 2.091 H19 GMW 68 GMW H20 H20 H 0 1 N N N 21.566 5.666 5.030 0.766 0.619 -1.666 H20 GMW 69 GMW H21 H21 H 0 1 N N N 23.345 5.882 5.154 0.139 2.236 -1.284 H21 GMW 70 GMW H22 H22 H 0 1 N N N 23.393 9.523 5.362 1.254 0.343 1.745 H22 GMW 71 GMW H23 H23 H 0 1 N N N 22.879 9.020 3.716 2.981 0.442 1.339 H23 GMW 72 GMW H24 H24 H 0 1 N N N 21.188 8.103 5.065 2.565 1.740 -0.604 H24 GMW 73 GMW H25 H25 H 0 1 N N N 23.812 13.383 13.400 11.134 -0.754 0.945 H25 GMW 74 GMW H26 H26 H 0 1 N N N 22.928 12.192 12.387 11.996 0.620 1.678 H26 GMW 75 GMW H27 H27 H 0 1 N N N 24.516 11.757 13.104 10.410 0.122 2.315 H27 GMW 76 GMW H28 H28 H 0 1 N N N 25.920 14.505 12.448 10.681 1.998 -1.520 H28 GMW 77 GMW H29 H29 H 0 1 N N N 26.690 12.929 12.061 12.154 1.716 -0.562 H29 GMW 78 GMW H30 H30 H 0 1 N N N 26.423 14.142 10.763 11.292 0.342 -1.294 H30 GMW 79 GMW H31 H31 H 0 1 N N N 23.610 14.947 11.822 9.552 2.447 1.999 H31 GMW 80 GMW H32 H32 H 0 1 N N N 24.045 14.699 10.097 11.138 2.946 1.362 H32 GMW 81 GMW H33 H33 H 0 1 N N N 22.685 13.777 10.821 9.665 3.228 0.403 H33 GMW 82 GMW H34 H34 H 0 1 N N N 21.825 7.115 7.082 2.179 2.933 1.428 H34 GMW 83 GMW H35 H35 H 0 1 N N N 20.191 5.827 4.202 -2.631 3.303 0.423 H35 GMW 84 GMW H36 H36 H 0 1 N N N 19.378 6.364 2.693 -0.852 3.342 0.480 H36 GMW 85 GMW H37 H37 H 0 1 N N N 19.792 4.631 2.923 -1.686 3.000 -1.055 H37 GMW 86 # # 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 GMW O13 C12 SING N N 1 GMW O13 C14 SING N N 2 GMW C12 C11 SING N N 3 GMW C14 C15 SING N N 4 GMW C11 N9 SING N N 5 GMW C15 N9 SING N N 6 GMW N9 C8 SING N N 7 GMW C8 O10 DOUB N N 8 GMW C8 C3 SING N N 9 GMW C2 C3 DOUB Y N 10 GMW C2 C1 SING Y N 11 GMW C3 C4 SING Y N 12 GMW C1 C6 DOUB Y N 13 GMW C4 N5 DOUB Y N 14 GMW C6 N5 SING Y N 15 GMW C6 N7 SING N N 16 GMW N7 C26 SING N N 17 GMW O28 C25 DOUB N N 18 GMW C26 C25 SING N N 19 GMW C26 C27 DOUB N N 20 GMW C25 N24 SING N N 21 GMW C27 C22 SING N N 22 GMW N24 C49 SING N N 23 GMW N24 C23 SING N N 24 GMW C22 C23 DOUB N N 25 GMW C22 C16 SING N N 26 GMW C17 C16 DOUB Y N 27 GMW C17 C18 SING Y N 28 GMW C23 C40 SING N N 29 GMW C16 C21 SING Y N 30 GMW C18 C19 DOUB Y N 31 GMW C21 C41 SING N N 32 GMW C21 C20 DOUB Y N 33 GMW C41 C42 SING N N 34 GMW C40 C42 SING N N 35 GMW C19 C20 SING Y N 36 GMW C20 N29 SING N N 37 GMW C42 O48 SING N N 38 GMW N32 N29 SING N N 39 GMW N32 C31 DOUB N N 40 GMW N29 C30 SING N N 41 GMW C31 C34 SING N N 42 GMW C30 O33 DOUB N N 43 GMW C30 C35 SING N N 44 GMW C34 C35 DOUB Y N 45 GMW C34 C39 SING Y N 46 GMW C35 C36 SING Y N 47 GMW C39 C38 DOUB Y N 48 GMW C36 F43 SING N N 49 GMW C36 C37 DOUB Y N 50 GMW C38 C37 SING Y N 51 GMW C38 C44 SING N N 52 GMW C47 C44 SING N N 53 GMW C44 C46 SING N N 54 GMW C44 C45 SING N N 55 GMW C1 H1 SING N N 56 GMW C2 H2 SING N N 57 GMW C4 H3 SING N N 58 GMW C12 H4 SING N N 59 GMW C12 H5 SING N N 60 GMW C15 H6 SING N N 61 GMW C15 H7 SING N N 62 GMW C17 H8 SING N N 63 GMW C18 H9 SING N N 64 GMW C27 H10 SING N N 65 GMW N7 H11 SING N N 66 GMW C11 H12 SING N N 67 GMW C11 H13 SING N N 68 GMW C14 H14 SING N N 69 GMW C14 H15 SING N N 70 GMW C19 H16 SING N N 71 GMW C31 H17 SING N N 72 GMW C37 H18 SING N N 73 GMW C39 H19 SING N N 74 GMW C40 H20 SING N N 75 GMW C40 H21 SING N N 76 GMW C41 H22 SING N N 77 GMW C41 H23 SING N N 78 GMW C42 H24 SING N N 79 GMW C45 H25 SING N N 80 GMW C45 H26 SING N N 81 GMW C45 H27 SING N N 82 GMW C46 H28 SING N N 83 GMW C46 H29 SING N N 84 GMW C46 H30 SING N N 85 GMW C47 H31 SING N N 86 GMW C47 H32 SING N N 87 GMW C47 H33 SING N N 88 GMW O48 H34 SING N N 89 GMW C49 H35 SING N N 90 GMW C49 H36 SING N N 91 GMW C49 H37 SING N N 92 # # 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 GMW InChI InChI 1.03 "InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1" GMW InChIKey InChI 1.03 ACFBKRAWAGNCMP-DEOSSOPVSA-N GMW SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=CC2=C1C[C@@H](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7" GMW SMILES CACTVS 3.385 "CN1C(=O)C(=CC2=C1C[CH](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7" GMW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc4c3C[C@@H](CC5=C4C=C(C(=O)N5C)Nc6ccc(cn6)C(=O)N7CCOCC7)O" GMW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc4c3CC(CC5=C4C=C(C(=O)N5C)Nc6ccc(cn6)C(=O)N7CCOCC7)O" # _pdbx_chem_comp_identifier.comp_id GMW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GMW "Create component" 2018-09-28 EBI GMW "Initial release" 2019-03-20 RCSB ##