data_D5Z # _chem_comp.id D5Z _chem_comp.name "(4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-28 _chem_comp.pdbx_modified_date 2019-04-05 _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 512.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D5Z _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 6FDX _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 D5Z C1 C1 C 0 1 N N N 29.914 12.725 1.156 7.174 -3.933 -0.613 C1 D5Z 1 D5Z C2 C2 C 0 1 Y N N 28.535 12.518 -0.782 5.103 -2.880 -0.103 C2 D5Z 2 D5Z C3 C3 C 0 1 Y N N 28.596 11.137 -0.790 5.705 -1.673 -0.430 C3 D5Z 3 D5Z C4 C4 C 0 1 Y N N 28.059 10.417 -1.841 4.989 -0.498 -0.348 C4 D5Z 4 D5Z C5 C5 C 0 1 Y N N 27.426 11.069 -2.892 3.654 -0.521 0.064 C5 D5Z 5 D5Z N6 N1 N 0 1 Y N N 20.718 16.863 -6.591 -7.025 -0.314 -0.256 N6 D5Z 6 D5Z C8 C6 C 0 1 N N N 23.531 11.346 -6.020 -0.951 1.251 -0.874 C8 D5Z 7 D5Z C11 C7 C 0 1 Y N N 20.365 15.644 -7.044 -6.500 0.883 -0.084 C11 D5Z 8 D5Z C12 C8 C 0 1 Y N N 22.039 17.059 -6.231 -6.239 -1.399 -0.314 C12 D5Z 9 D5Z C13 C9 C 0 1 Y N N 22.435 18.324 -5.746 -6.763 -2.686 -0.497 C13 D5Z 10 D5Z C15 C10 C 0 1 Y N N 24.691 17.529 -5.505 -4.543 -3.590 -0.426 C15 D5Z 11 D5Z C16 C11 C 0 1 Y N N 24.326 16.297 -5.968 -4.000 -2.351 -0.247 C16 D5Z 12 D5Z C17 C12 C 0 1 Y N N 22.977 16.029 -6.348 -4.838 -1.233 -0.188 C17 D5Z 13 D5Z C18 C13 C 0 1 N N N 24.481 13.472 -7.768 -2.661 0.882 1.435 C18 D5Z 14 D5Z C19 C14 C 0 1 N N N 25.443 12.574 -7.018 -1.141 0.979 1.599 C19 D5Z 15 D5Z C20 C15 C 0 1 N N N 25.986 8.964 -6.333 1.520 3.086 0.780 C20 D5Z 16 D5Z C21 C16 C 0 1 N N R 27.034 8.302 -5.487 3.025 3.093 0.805 C21 D5Z 17 D5Z O1 O1 O 0 1 N N N 29.027 13.314 0.214 5.814 -4.036 -0.185 O1 D5Z 18 D5Z C6 C17 C 0 1 N N N 26.850 10.288 -4.016 2.885 0.734 0.146 C6 D5Z 19 D5Z N1 N2 N 0 1 N N N 26.319 10.976 -4.961 1.644 0.720 0.523 N1 D5Z 20 D5Z N2 N3 N 0 1 N N N 25.776 10.290 -6.020 0.892 1.901 0.598 N2 D5Z 21 D5Z C7 C18 C 0 1 N N N 24.844 11.194 -6.763 -0.567 1.852 0.480 C7 D5Z 22 D5Z C9 C19 C 0 1 N N N 22.587 12.273 -6.753 -2.476 1.145 -0.967 C9 D5Z 23 D5Z N3 N4 N 0 1 N N N 23.197 13.574 -7.072 -2.976 0.299 0.124 N3 D5Z 24 D5Z C10 C20 C 0 1 Y N N 22.530 14.759 -6.853 -4.330 0.078 -0.005 C10 D5Z 25 D5Z N4 N5 N 0 1 Y N N 21.239 14.625 -7.186 -5.191 1.084 0.039 N4 D5Z 26 D5Z N5 N6 N 0 1 N N N 19.101 15.423 -7.385 -7.346 1.976 -0.029 N5 D5Z 27 D5Z C14 C21 C 0 1 Y N N 23.737 18.549 -5.396 -5.919 -3.755 -0.550 C14 D5Z 28 D5Z O2 O2 O 0 1 N N N 25.336 8.338 -7.143 0.889 4.112 0.923 O2 D5Z 29 D5Z C22 C22 C 0 1 N N N 27.044 6.773 -5.610 3.593 4.468 0.502 C22 D5Z 30 D5Z C23 C23 C 0 1 N N N 25.986 6.125 -4.788 3.496 4.789 -0.959 C23 D5Z 31 D5Z C24 C24 C 0 1 N N N 25.334 6.747 -3.828 3.262 3.905 -1.873 C24 D5Z 32 D5Z C25 C25 C 0 1 N N N 25.573 8.170 -3.455 3.035 2.450 -1.604 C25 D5Z 33 D5Z C26 C26 C 0 1 N N S 26.882 8.762 -4.025 3.536 2.059 -0.208 C26 D5Z 34 D5Z C27 C27 C 0 1 Y N N 27.349 12.463 -2.892 3.048 -1.736 0.392 C27 D5Z 35 D5Z C28 C28 C 0 1 Y N N 27.909 13.196 -1.850 3.774 -2.910 0.313 C28 D5Z 36 D5Z O3 O3 O 0 1 N N N 27.884 14.564 -1.732 3.188 -4.095 0.632 O3 D5Z 37 D5Z C29 C29 C 0 1 N N N 27.499 15.355 -2.853 1.819 -4.052 1.040 C29 D5Z 38 D5Z H1 H1 H 0 1 N N N 30.224 13.482 1.891 7.208 -3.497 -1.611 H1 D5Z 39 D5Z H2 H2 H 0 1 N N N 29.404 11.899 1.673 7.726 -3.298 0.080 H2 D5Z 40 D5Z H3 H3 H 0 1 N N N 30.801 12.338 0.632 7.624 -4.925 -0.634 H3 D5Z 41 D5Z H4 H4 H 0 1 N N N 29.067 10.617 0.031 6.737 -1.655 -0.748 H4 D5Z 42 D5Z H5 H5 H 0 1 N N N 28.132 9.339 -1.845 5.460 0.440 -0.602 H5 D5Z 43 D5Z H6 H6 H 0 1 N N N 23.058 10.358 -5.923 -0.582 1.891 -1.675 H6 D5Z 44 D5Z H7 H7 H 0 1 N N N 23.731 11.757 -5.019 -0.512 0.258 -0.970 H7 D5Z 45 D5Z H8 H8 H 0 1 N N N 21.707 19.116 -5.651 -7.829 -2.829 -0.595 H8 D5Z 46 D5Z H9 H9 H 0 1 N N N 25.716 17.717 -5.223 -3.896 -4.454 -0.471 H9 D5Z 47 D5Z H10 H10 H 0 1 N N N 25.068 15.516 -6.047 -2.930 -2.235 -0.151 H10 D5Z 48 D5Z H11 H11 H 0 1 N N N 24.312 13.057 -8.773 -3.072 0.249 2.221 H11 D5Z 49 D5Z H12 H12 H 0 1 N N N 24.922 14.476 -7.856 -3.098 1.878 1.504 H12 D5Z 50 D5Z H13 H13 H 0 1 N N N 26.361 12.460 -7.613 -0.908 1.425 2.565 H13 D5Z 51 D5Z H14 H14 H 0 1 N N N 25.687 13.041 -6.052 -0.705 -0.019 1.543 H14 D5Z 52 D5Z H15 H15 H 0 1 N N N 28.014 8.660 -5.836 3.359 2.802 1.801 H15 D5Z 53 D5Z H16 H16 H 0 1 N N N 24.629 10.736 -7.740 -0.974 2.860 0.560 H16 D5Z 54 D5Z H17 H17 H 0 1 N N N 21.703 12.445 -6.122 -2.914 2.140 -0.886 H17 D5Z 55 D5Z H18 H18 H 0 1 N N N 22.279 11.790 -7.692 -2.751 0.704 -1.925 H18 D5Z 56 D5Z H19 H19 H 0 1 N N N 19.002 14.482 -7.709 -8.304 1.853 -0.116 H19 D5Z 57 D5Z H20 H20 H 0 1 N N N 18.512 15.565 -6.590 -6.981 2.866 0.097 H20 D5Z 58 D5Z H21 H21 H 0 1 N N N 24.033 19.522 -5.032 -6.325 -4.746 -0.691 H21 D5Z 59 D5Z H22 H22 H 0 1 N N N 26.885 6.503 -6.665 3.039 5.215 1.070 H22 D5Z 60 D5Z H23 H23 H 0 1 N N N 28.025 6.400 -5.280 4.640 4.495 0.804 H23 D5Z 61 D5Z H24 H24 H 0 1 N N N 25.741 5.093 -4.989 3.628 5.816 -1.265 H24 D5Z 62 D5Z H25 H25 H 0 1 N N N 24.584 6.195 -3.280 3.228 4.238 -2.900 H25 D5Z 63 D5Z H26 H26 H 0 1 N N N 25.613 8.237 -2.358 1.969 2.236 -1.673 H26 D5Z 64 D5Z H27 H27 H 0 1 N N N 24.731 8.771 -3.829 3.567 1.862 -2.351 H27 D5Z 65 D5Z H28 H28 H 0 1 N N N 27.737 8.403 -3.433 4.622 1.983 -0.176 H28 D5Z 66 D5Z H29 H29 H 0 1 N N N 26.853 12.974 -3.704 2.017 -1.758 0.711 H29 D5Z 67 D5Z H30 H30 H 0 1 N N N 27.536 16.420 -2.581 1.475 -5.062 1.264 H30 D5Z 68 D5Z H31 H31 H 0 1 N N N 28.189 15.166 -3.689 1.724 -3.430 1.930 H31 D5Z 69 D5Z H32 H32 H 0 1 N N N 26.475 15.089 -3.155 1.214 -3.632 0.237 H32 D5Z 70 # # 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 D5Z C18 N3 SING N N 1 D5Z C18 C19 SING N N 2 D5Z N5 C11 SING N N 3 D5Z N4 C11 DOUB Y N 4 D5Z N4 C10 SING Y N 5 D5Z O2 C20 DOUB N N 6 D5Z N3 C10 SING N N 7 D5Z N3 C9 SING N N 8 D5Z C11 N6 SING Y N 9 D5Z C19 C7 SING N N 10 D5Z C10 C17 DOUB Y N 11 D5Z C7 C8 SING N N 12 D5Z C7 N2 SING N N 13 D5Z C9 C8 SING N N 14 D5Z N6 C12 DOUB Y N 15 D5Z C17 C12 SING Y N 16 D5Z C17 C16 SING Y N 17 D5Z C20 N2 SING N N 18 D5Z C20 C21 SING N N 19 D5Z C12 C13 SING Y N 20 D5Z N2 N1 SING N N 21 D5Z C16 C15 DOUB Y N 22 D5Z C13 C14 DOUB Y N 23 D5Z C22 C21 SING N N 24 D5Z C22 C23 SING N N 25 D5Z C15 C14 SING Y N 26 D5Z C21 C26 SING N N 27 D5Z N1 C6 DOUB N N 28 D5Z C23 C24 DOUB N N 29 D5Z C26 C6 SING N N 30 D5Z C26 C25 SING N N 31 D5Z C6 C5 SING N N 32 D5Z C24 C25 SING N N 33 D5Z C5 C27 DOUB Y N 34 D5Z C5 C4 SING Y N 35 D5Z C27 C28 SING Y N 36 D5Z C29 O3 SING N N 37 D5Z C28 O3 SING N N 38 D5Z C28 C2 DOUB Y N 39 D5Z C4 C3 DOUB Y N 40 D5Z C3 C2 SING Y N 41 D5Z C2 O1 SING N N 42 D5Z O1 C1 SING N N 43 D5Z C1 H1 SING N N 44 D5Z C1 H2 SING N N 45 D5Z C1 H3 SING N N 46 D5Z C3 H4 SING N N 47 D5Z C4 H5 SING N N 48 D5Z C8 H6 SING N N 49 D5Z C8 H7 SING N N 50 D5Z C13 H8 SING N N 51 D5Z C15 H9 SING N N 52 D5Z C16 H10 SING N N 53 D5Z C18 H11 SING N N 54 D5Z C18 H12 SING N N 55 D5Z C19 H13 SING N N 56 D5Z C19 H14 SING N N 57 D5Z C21 H15 SING N N 58 D5Z C7 H16 SING N N 59 D5Z C9 H17 SING N N 60 D5Z C9 H18 SING N N 61 D5Z N5 H19 SING N N 62 D5Z N5 H20 SING N N 63 D5Z C14 H21 SING N N 64 D5Z C22 H22 SING N N 65 D5Z C22 H23 SING N N 66 D5Z C23 H24 SING N N 67 D5Z C24 H25 SING N N 68 D5Z C25 H26 SING N N 69 D5Z C25 H27 SING N N 70 D5Z C26 H28 SING N N 71 D5Z C27 H29 SING N N 72 D5Z C29 H30 SING N N 73 D5Z C29 H31 SING N N 74 D5Z C29 H32 SING N N 75 # # 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 D5Z InChI InChI 1.03 "InChI=1S/C29H32N6O3/c1-37-24-12-11-18(17-25(24)38-2)26-20-7-3-4-8-21(20)28(36)35(33-26)19-13-15-34(16-14-19)27-22-9-5-6-10-23(22)31-29(30)32-27/h3-6,9-12,17,19-21H,7-8,13-16H2,1-2H3,(H2,30,31,32)/t20-,21+/m0/s1" D5Z InChIKey InChI 1.03 SEVYDVWEYJOUSZ-LEWJYISDSA-N D5Z SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[C@@H]6CC=CC[C@H]26" D5Z SMILES CACTVS 3.385 "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[CH]6CC=CC[CH]26" D5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5)N" D5Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5)N" # _pdbx_chem_comp_identifier.comp_id D5Z _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 "(4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-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 D5Z "Create component" 2017-12-28 RCSB D5Z "Modify name" 2018-01-12 EBI D5Z "Initial release" 2019-04-10 RCSB ##