data_D62 # _chem_comp.id D62 _chem_comp.name "(4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-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 "C27 H30 N6 O3 S" _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 518.631 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D62 _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 6FDW _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 D62 C1 C1 C 0 1 N N N 119.620 12.791 65.456 7.376 -3.873 -0.481 C1 D62 1 D62 N2 N1 N 0 1 N N N 115.796 9.968 58.287 0.985 1.872 0.573 N2 D62 2 D62 C3 C2 C 0 1 Y N N 118.435 11.065 63.565 5.847 -1.647 -0.412 C3 D62 3 D62 C4 C3 C 0 1 Y N N 117.977 10.256 62.539 5.097 -0.490 -0.398 C4 D62 4 D62 C5 C4 C 0 1 Y N N 117.412 10.813 61.406 3.789 -0.512 0.091 C5 D62 5 D62 C6 C5 C 0 1 N N N 116.900 9.975 60.284 2.985 0.723 0.106 C6 D62 6 D62 C12 C6 C 0 1 Y N N 112.055 16.409 58.433 -6.164 -1.064 -0.574 C12 D62 7 D62 C13 C7 C 0 1 Y N N 114.381 16.957 58.967 -5.024 -1.922 -2.663 C13 D62 8 D62 C14 C8 C 0 1 Y N N 114.277 15.699 58.508 -4.185 -1.333 -1.834 C14 D62 9 D62 C15 C9 C 0 1 Y N N 112.927 15.386 58.108 -4.790 -0.822 -0.617 C15 D62 10 D62 C16 C10 C 0 1 N N N 112.625 11.761 57.388 -2.448 0.885 -0.691 C16 D62 11 D62 C17 C11 C 0 1 N N N 113.565 10.914 58.168 -0.926 1.040 -0.710 C17 D62 12 D62 C18 C12 C 0 1 N N N 115.953 8.636 58.067 1.584 3.086 0.606 C18 D62 13 D62 C20 C13 C 0 1 N N N 117.027 6.414 58.819 3.589 4.491 0.073 C20 D62 14 D62 C21 C14 C 0 1 N N N 116.037 5.799 59.757 3.392 4.672 -1.403 C21 D62 15 D62 C22 C15 C 0 1 N N N 115.491 6.430 60.782 3.133 3.699 -2.215 C22 D62 16 D62 C23 C16 C 0 1 N N N 115.793 7.849 61.131 2.972 2.271 -1.800 C23 D62 17 D62 C26 C17 C 0 1 Y N N 117.760 13.037 62.337 4.001 -2.865 0.544 C26 D62 18 D62 O1 O1 O 0 1 N N N 118.743 13.330 64.457 6.046 -3.974 0.034 O1 D62 19 D62 C2 C18 C 0 1 Y N N 118.320 12.453 63.493 5.305 -2.836 0.055 C2 D62 20 D62 N1 N2 N 0 1 N N N 116.371 10.626 59.308 1.769 0.711 0.560 N1 D62 21 D62 C7 C19 C 0 1 N N N 114.906 10.835 57.470 -0.476 1.772 0.557 C7 D62 22 D62 C8 C20 C 0 1 N N N 115.472 12.235 57.222 -0.949 0.989 1.785 C8 D62 23 D62 C9 C21 C 0 1 N N N 114.477 13.160 56.548 -2.470 0.836 1.732 C9 D62 24 D62 N3 N3 N 0 1 N N N 113.160 13.122 57.207 -2.850 0.128 0.502 N3 D62 25 D62 C10 C22 C 0 1 Y N N 112.392 14.232 57.527 -4.206 -0.142 0.484 C10 D62 26 D62 N4 N4 N 0 1 Y N N 111.051 14.200 57.291 -4.978 0.230 1.493 N4 D62 27 D62 C11 C23 C 0 1 Y N N 110.267 15.262 57.627 -6.281 -0.023 1.489 C11 D62 28 D62 N5 N5 N 0 1 N N N 108.934 15.195 57.374 -7.048 0.387 2.568 N5 D62 29 D62 N6 N6 N 0 1 Y N N 110.735 16.386 58.205 -6.867 -0.656 0.491 N6 D62 30 D62 S1 S1 S 0 1 Y N N 112.854 17.751 59.129 -6.660 -1.911 -2.032 S1 D62 31 D62 O2 O2 O 0 1 N N N 115.204 8.059 57.293 0.928 4.103 0.689 O2 D62 32 D62 C19 C24 C 0 1 N N R 117.041 7.947 58.869 3.086 3.136 0.535 C19 D62 33 D62 C24 C25 C 0 1 N N S 116.974 8.452 60.336 3.569 2.026 -0.408 C24 D62 34 D62 C25 C26 C 0 1 Y N N 117.299 12.205 61.313 3.244 -1.708 0.566 C25 D62 35 D62 O3 O3 O 0 1 N N N 117.715 14.411 62.342 3.472 -4.032 1.001 O3 D62 36 D62 C27 C27 C 0 1 N N N 117.378 15.108 61.142 2.129 -3.989 1.489 C27 D62 37 D62 H1 H1 H 0 1 N N N 119.892 13.581 66.171 7.340 -3.528 -1.515 H1 D62 38 D62 H2 H2 H 0 1 N N N 119.111 11.974 65.988 7.945 -3.164 0.119 H2 D62 39 D62 H3 H3 H 0 1 N N N 120.530 12.404 64.974 7.856 -4.851 -0.441 H3 D62 40 D62 H4 H4 H 0 1 N N N 118.889 10.614 64.435 6.859 -1.629 -0.790 H4 D62 41 D62 H5 H5 H 0 1 N N N 118.061 9.183 62.624 5.521 0.433 -0.766 H5 D62 42 D62 H6 H6 H 0 1 N N N 115.323 17.425 59.210 -4.739 -2.355 -3.610 H6 D62 43 D62 H7 H7 H 0 1 N N N 115.103 15.006 58.446 -3.130 -1.238 -2.043 H7 D62 44 D62 H8 H8 H 0 1 N N N 111.666 11.821 57.924 -2.913 1.871 -0.669 H8 D62 45 D62 H9 H9 H 0 1 N N N 112.465 11.304 56.400 -2.770 0.351 -1.585 H9 D62 46 D62 H10 H10 H 0 1 N N N 113.702 11.351 59.168 -0.460 0.055 -0.745 H10 D62 47 D62 H11 H11 H 0 1 N N N 113.146 9.901 58.264 -0.629 1.614 -1.587 H11 D62 48 D62 H12 H12 H 0 1 N N N 116.778 6.101 57.794 4.651 4.576 0.304 H12 D62 49 D62 H13 H13 H 0 1 N N N 118.030 6.047 59.081 3.046 5.274 0.603 H13 D62 50 D62 H14 H14 H 0 1 N N N 115.750 4.772 59.585 3.472 5.669 -1.809 H14 D62 51 D62 H15 H15 H 0 1 N N N 114.789 5.890 61.400 3.025 3.934 -3.264 H15 D62 52 D62 H16 H16 H 0 1 N N N 116.036 7.898 62.203 1.911 2.022 -1.782 H16 D62 53 D62 H17 H17 H 0 1 N N N 114.896 8.453 60.931 3.477 1.630 -2.522 H17 D62 54 D62 H18 H18 H 0 1 N N N 114.754 10.354 56.492 -0.910 2.772 0.573 H18 D62 55 D62 H19 H19 H 0 1 N N N 116.360 12.146 56.579 -0.484 0.003 1.789 H19 D62 56 D62 H20 H20 H 0 1 N N N 115.761 12.674 58.189 -0.668 1.527 2.691 H20 D62 57 D62 H21 H21 H 0 1 N N N 114.359 12.852 55.499 -2.809 0.266 2.597 H21 D62 58 D62 H22 H22 H 0 1 N N N 114.865 14.189 56.587 -2.935 1.821 1.742 H22 D62 59 D62 H23 H23 H 0 1 N N N 108.718 14.315 56.951 -6.631 0.850 3.311 H23 D62 60 D62 H24 H24 H 0 1 N N N 108.427 15.285 58.231 -8.002 0.209 2.580 H24 D62 61 D62 H25 H25 H 0 1 N N N 118.008 8.276 58.461 3.489 2.933 1.528 H25 D62 62 D62 H26 H26 H 0 1 N N N 117.909 8.166 60.840 4.657 1.984 -0.438 H26 D62 63 D62 H27 H27 H 0 1 N N N 116.848 12.644 60.435 2.233 -1.729 0.946 H27 D62 64 D62 H28 H28 H 0 1 N N N 117.391 16.192 61.331 2.069 -3.293 2.325 H28 D62 65 D62 H29 H29 H 0 1 N N N 118.110 14.864 60.358 1.464 -3.657 0.692 H29 D62 66 D62 H30 H30 H 0 1 N N N 116.373 14.805 60.812 1.831 -4.983 1.821 H30 D62 67 # # 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 D62 C9 N3 SING N N 1 D62 C9 C8 SING N N 2 D62 N3 C16 SING N N 3 D62 N3 C10 SING N N 4 D62 C8 C7 SING N N 5 D62 N4 C10 DOUB Y N 6 D62 N4 C11 SING Y N 7 D62 O2 C18 DOUB N N 8 D62 N5 C11 SING N N 9 D62 C16 C17 SING N N 10 D62 C7 C17 SING N N 11 D62 C7 N2 SING N N 12 D62 C10 C15 SING Y N 13 D62 C11 N6 DOUB Y N 14 D62 C18 N2 SING N N 15 D62 C18 C19 SING N N 16 D62 C15 C12 DOUB Y N 17 D62 C15 C14 SING Y N 18 D62 N6 C12 SING Y N 19 D62 N2 N1 SING N N 20 D62 C12 S1 SING Y N 21 D62 C14 C13 DOUB Y N 22 D62 C20 C19 SING N N 23 D62 C20 C21 SING N N 24 D62 C19 C24 SING N N 25 D62 C13 S1 SING Y N 26 D62 N1 C6 DOUB N N 27 D62 C21 C22 DOUB N N 28 D62 C6 C24 SING N N 29 D62 C6 C5 SING N N 30 D62 C24 C23 SING N N 31 D62 C22 C23 SING N N 32 D62 C27 O3 SING N N 33 D62 C25 C5 DOUB Y N 34 D62 C25 C26 SING Y N 35 D62 C5 C4 SING Y N 36 D62 C26 O3 SING N N 37 D62 C26 C2 DOUB Y N 38 D62 C4 C3 DOUB Y N 39 D62 C2 C3 SING Y N 40 D62 C2 O1 SING N N 41 D62 O1 C1 SING N N 42 D62 C1 H1 SING N N 43 D62 C1 H2 SING N N 44 D62 C1 H3 SING N N 45 D62 C3 H4 SING N N 46 D62 C4 H5 SING N N 47 D62 C13 H6 SING N N 48 D62 C14 H7 SING N N 49 D62 C16 H8 SING N N 50 D62 C16 H9 SING N N 51 D62 C17 H10 SING N N 52 D62 C17 H11 SING N N 53 D62 C20 H12 SING N N 54 D62 C20 H13 SING N N 55 D62 C21 H14 SING N N 56 D62 C22 H15 SING N N 57 D62 C23 H16 SING N N 58 D62 C23 H17 SING N N 59 D62 C7 H18 SING N N 60 D62 C8 H19 SING N N 61 D62 C8 H20 SING N N 62 D62 C9 H21 SING N N 63 D62 C9 H22 SING N N 64 D62 N5 H23 SING N N 65 D62 N5 H24 SING N N 66 D62 C19 H25 SING N N 67 D62 C24 H26 SING N N 68 D62 C25 H27 SING N N 69 D62 C27 H28 SING N N 70 D62 C27 H29 SING N N 71 D62 C27 H30 SING N N 72 # # 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 D62 InChI InChI 1.03 "InChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1" D62 InChIKey InChI 1.03 VRSCGUCAJHMOSB-RBUKOAKNSA-N D62 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26" D62 SMILES CACTVS 3.385 "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26" D62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N" D62 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N" # _pdbx_chem_comp_identifier.comp_id D62 _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-azanylthieno[2,3-d]pyrimidin-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 D62 "Create component" 2017-12-28 RCSB D62 "Modify name" 2018-01-12 EBI D62 "Initial release" 2019-04-10 RCSB ##