data_D68 # _chem_comp.id D68 _chem_comp.name " 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 F4 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-29 _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 622.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D68 _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 6FE3 _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 D68 O3 O1 O 0 1 N N N 28.879 13.107 0.181 -5.017 -4.055 0.132 O3 D68 1 D68 C25 C1 C 0 1 N N R 27.197 7.565 -5.186 -3.552 3.450 -0.925 C25 D68 2 D68 N2 N1 N 0 1 N N N 23.742 12.823 -7.484 2.831 2.093 0.195 N2 D68 3 D68 C8 C2 C 0 1 N N N 22.920 11.768 -6.846 2.064 2.711 1.286 C8 D68 4 D68 C7 C3 C 0 1 N N N 23.581 14.157 -7.323 3.843 1.245 0.463 C7 D68 5 D68 C9 C4 C 0 1 N N N 23.778 10.873 -5.966 0.575 2.437 1.058 C9 D68 6 D68 C10 C5 C 0 1 N N N 24.982 10.326 -6.726 0.179 2.918 -0.340 C10 D68 7 D68 C11 C6 C 0 1 N N N 27.020 9.666 -3.865 -3.017 1.175 -0.180 C11 D68 8 D68 C6 C7 C 0 1 N N N 22.436 14.611 -6.423 4.620 0.619 -0.666 C6 D68 9 D68 C5 C8 C 0 1 N N N 21.382 16.641 -7.368 5.363 -1.546 0.106 C5 D68 10 D68 C4 C9 C 0 1 N N N 21.242 18.139 -7.400 6.382 -2.495 0.679 C4 D68 11 D68 C3 C10 C 0 1 N N N 23.644 18.742 -7.808 8.835 -2.924 0.936 C3 D68 12 D68 N1 N2 N 0 1 N N N 22.291 16.082 -6.434 5.659 -0.257 -0.118 N1 D68 13 D68 C2 C11 C 0 1 N N N 22.452 18.902 -6.850 7.785 -2.036 0.265 C2 D68 14 D68 C1 C12 C 0 1 N N N 22.107 20.389 -6.692 7.928 -2.130 -1.255 C1 D68 15 D68 C14 C13 C 0 1 Y N N 28.461 10.776 -0.533 -5.370 -1.709 0.296 C14 D68 16 D68 C13 C14 C 0 1 Y N N 28.017 9.944 -1.551 -4.882 -0.421 0.223 C13 D68 17 D68 C12 C15 C 0 1 Y N N 27.558 10.483 -2.746 -3.541 -0.200 -0.101 C12 D68 18 D68 N3 N3 N 0 1 N N N 25.908 9.554 -5.872 -1.253 2.687 -0.548 N3 D68 19 D68 O1 O2 O 0 1 N N N 20.785 15.942 -8.160 4.254 -1.957 -0.163 O1 D68 20 D68 O2 O3 O 0 1 N N N 24.343 15.005 -7.826 4.129 0.985 1.613 O2 D68 21 D68 C15 C16 C 0 1 Y N N 28.446 12.156 -0.698 -4.531 -2.787 0.054 C15 D68 22 D68 C24 C17 C 0 1 N N N 27.146 6.039 -5.093 -4.387 4.698 -0.705 C24 D68 23 D68 C23 C18 C 0 1 N N N 25.939 5.561 -4.337 -4.448 5.064 0.748 C23 D68 24 D68 C18 C19 C 0 1 N N N 28.410 14.936 -2.891 -1.013 -3.342 -0.831 C18 D68 25 D68 C17 C20 C 0 1 Y N N 27.981 12.716 -1.905 -3.193 -2.575 -0.269 C17 D68 26 D68 C16 C21 C 0 1 N N N 29.009 12.865 1.492 -6.398 -4.201 0.468 C16 D68 27 D68 C22 C22 C 0 1 N N N 25.275 6.320 -3.467 -4.113 4.260 1.704 C22 D68 28 D68 C21 C23 C 0 1 N N N 25.658 7.724 -3.142 -3.601 2.870 1.499 C21 D68 29 D68 C20 C24 C 0 1 N N S 27.001 8.148 -3.764 -3.926 2.360 0.089 C20 D68 30 D68 C19 C25 C 0 1 Y N N 27.481 11.877 -2.888 -2.698 -1.286 -0.349 C19 D68 31 D68 N4 N4 N 0 1 N N N 26.497 10.296 -4.856 -1.773 1.388 -0.479 N4 D68 32 D68 F1 F1 F 0 1 N N N 27.857 12.278 1.937 -6.636 -3.629 1.722 F1 D68 33 D68 F2 F2 F 0 1 N N N 30.018 11.966 1.684 -7.183 -3.556 -0.495 F2 D68 34 D68 O4 O4 O 0 1 N N N 27.950 14.093 -1.937 -2.374 -3.634 -0.505 O4 D68 35 D68 F3 F3 F 0 1 N N N 28.282 14.408 -4.096 -0.968 -2.566 -1.993 F3 D68 36 D68 F4 F4 F 0 1 N N N 27.582 15.995 -2.929 -0.422 -2.638 0.224 F4 D68 37 D68 C26 C26 C 0 1 N N N 26.184 8.207 -6.096 -2.078 3.728 -0.808 C26 D68 38 D68 O5 O5 O 0 1 N N N 25.571 7.579 -6.954 -1.642 4.852 -0.942 O5 D68 39 D68 C27 C27 C 0 1 N N N 25.762 11.433 -7.441 0.979 2.146 -1.392 C27 D68 40 D68 C28 C28 C 0 1 N N N 24.837 12.269 -8.303 2.469 2.413 -1.192 C28 D68 41 D68 C29 C29 C 0 1 N N N 23.148 16.833 -5.604 6.869 0.261 0.140 C29 D68 42 D68 O6 O6 O 0 1 N N N 24.166 16.358 -5.121 7.076 1.433 -0.094 O6 D68 43 D68 C30 C30 C 0 1 N N N 22.796 18.285 -5.491 7.975 -0.583 0.715 C30 D68 44 D68 H1 H1 H 0 1 N N N 28.202 7.851 -5.531 -3.745 3.073 -1.930 H1 D68 45 D68 H2 H2 H 0 1 N N N 22.142 12.241 -6.229 2.374 2.282 2.239 H2 D68 46 D68 H3 H3 H 0 1 N N N 22.447 11.157 -7.629 2.241 3.787 1.292 H3 D68 47 D68 H4 H4 H 0 1 N N N 24.135 11.456 -5.104 0.385 1.367 1.142 H4 D68 48 D68 H5 H5 H 0 1 N N N 23.167 10.030 -5.611 -0.012 2.970 1.806 H5 D68 49 D68 H6 H6 H 0 1 N N N 24.597 9.648 -7.502 0.392 3.983 -0.431 H6 D68 50 D68 H7 H7 H 0 1 N N N 21.500 14.157 -6.779 3.945 0.034 -1.292 H7 D68 51 D68 H8 H8 H 0 1 N N N 22.637 14.279 -5.394 5.085 1.402 -1.266 H8 D68 52 D68 H9 H9 H 0 1 N N N 21.087 18.447 -8.444 6.306 -2.498 1.766 H9 D68 53 D68 H10 H10 H 0 1 N N N 20.361 18.415 -6.802 6.200 -3.499 0.297 H10 D68 54 D68 H11 H11 H 0 1 N N N 24.511 19.291 -7.411 8.686 -3.958 0.627 H11 D68 55 D68 H12 H12 H 0 1 N N N 23.897 17.676 -7.903 9.831 -2.595 0.640 H12 D68 56 D68 H13 H13 H 0 1 N N N 23.377 19.145 -8.796 8.734 -2.849 2.019 H13 D68 57 D68 H14 H14 H 0 1 N N N 21.254 20.497 -6.006 7.183 -1.492 -1.731 H14 D68 58 D68 H15 H15 H 0 1 N N N 22.976 20.926 -6.284 8.926 -1.803 -1.547 H15 D68 59 D68 H16 H16 H 0 1 N N N 21.844 20.810 -7.673 7.777 -3.162 -1.571 H16 D68 60 D68 H17 H17 H 0 1 N N N 28.820 10.349 0.392 -6.407 -1.879 0.546 H17 D68 61 D68 H18 H18 H 0 1 N N N 28.028 8.873 -1.414 -5.536 0.416 0.416 H18 D68 62 D68 H19 H19 H 0 1 N N N 27.116 5.622 -6.110 -3.947 5.525 -1.262 H19 D68 63 D68 H20 H20 H 0 1 N N N 28.051 5.684 -4.578 -5.398 4.521 -1.071 H20 D68 64 D68 H21 H21 H 0 1 N N N 25.593 4.552 -4.507 -4.791 6.054 1.010 H21 D68 65 D68 H22 H22 H 0 1 N N N 29.446 15.243 -2.687 -0.471 -4.273 -0.995 H22 D68 66 D68 H23 H23 H 0 1 N N N 29.208 13.794 2.046 -6.655 -5.260 0.496 H23 D68 67 D68 H24 H24 H 0 1 N N N 24.414 5.896 -2.971 -4.209 4.617 2.719 H24 D68 68 D68 H25 H25 H 0 1 N N N 25.733 7.821 -2.049 -2.520 2.863 1.639 H25 D68 69 D68 H26 H26 H 0 1 N N N 24.872 8.396 -3.517 -4.060 2.208 2.233 H26 D68 70 D68 H27 H27 H 0 1 N N N 27.825 7.811 -3.118 -4.975 2.080 -0.006 H27 D68 71 D68 H28 H28 H 0 1 N N N 27.028 12.300 -3.772 -1.660 -1.120 -0.600 H28 D68 72 D68 H29 H29 H 0 1 N N N 26.535 10.977 -8.077 0.785 1.079 -1.285 H29 D68 73 D68 H30 H30 H 0 1 N N N 26.240 12.080 -6.691 0.679 2.472 -2.388 H30 D68 74 D68 H31 H31 H 0 1 N N N 24.413 11.639 -9.099 2.680 3.464 -1.392 H31 D68 75 D68 H32 H32 H 0 1 N N N 25.407 13.094 -8.754 3.046 1.787 -1.874 H32 D68 76 D68 H33 H33 H 0 1 N N N 23.653 18.825 -5.063 7.945 -0.532 1.803 H33 D68 77 D68 H34 H34 H 0 1 N N N 21.927 18.388 -4.824 8.937 -0.215 0.359 H34 D68 78 # # 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 D68 C28 N2 SING N N 1 D68 C28 C27 SING N N 2 D68 O1 C5 DOUB N N 3 D68 O2 C7 DOUB N N 4 D68 C3 C2 SING N N 5 D68 N2 C7 SING N N 6 D68 N2 C8 SING N N 7 D68 C27 C10 SING N N 8 D68 C4 C5 SING N N 9 D68 C4 C2 SING N N 10 D68 C5 N1 SING N N 11 D68 C7 C6 SING N N 12 D68 O5 C26 DOUB N N 13 D68 C2 C1 SING N N 14 D68 C2 C30 SING N N 15 D68 C8 C9 SING N N 16 D68 C10 C9 SING N N 17 D68 C10 N3 SING N N 18 D68 N1 C6 SING N N 19 D68 N1 C29 SING N N 20 D68 C26 N3 SING N N 21 D68 C26 C25 SING N N 22 D68 N3 N4 SING N N 23 D68 C29 C30 SING N N 24 D68 C29 O6 DOUB N N 25 D68 C25 C24 SING N N 26 D68 C25 C20 SING N N 27 D68 C24 C23 SING N N 28 D68 N4 C11 DOUB N N 29 D68 C23 C22 DOUB N N 30 D68 F3 C18 SING N N 31 D68 C11 C20 SING N N 32 D68 C11 C12 SING N N 33 D68 C20 C21 SING N N 34 D68 C22 C21 SING N N 35 D68 F4 C18 SING N N 36 D68 C18 O4 SING N N 37 D68 C19 C12 DOUB Y N 38 D68 C19 C17 SING Y N 39 D68 C12 C13 SING Y N 40 D68 O4 C17 SING N N 41 D68 C17 C15 DOUB Y N 42 D68 C13 C14 DOUB Y N 43 D68 C15 C14 SING Y N 44 D68 C15 O3 SING N N 45 D68 O3 C16 SING N N 46 D68 C16 F2 SING N N 47 D68 C16 F1 SING N N 48 D68 C25 H1 SING N N 49 D68 C8 H2 SING N N 50 D68 C8 H3 SING N N 51 D68 C9 H4 SING N N 52 D68 C9 H5 SING N N 53 D68 C10 H6 SING N N 54 D68 C6 H7 SING N N 55 D68 C6 H8 SING N N 56 D68 C4 H9 SING N N 57 D68 C4 H10 SING N N 58 D68 C3 H11 SING N N 59 D68 C3 H12 SING N N 60 D68 C3 H13 SING N N 61 D68 C1 H14 SING N N 62 D68 C1 H15 SING N N 63 D68 C1 H16 SING N N 64 D68 C14 H17 SING N N 65 D68 C13 H18 SING N N 66 D68 C24 H19 SING N N 67 D68 C24 H20 SING N N 68 D68 C23 H21 SING N N 69 D68 C18 H22 SING N N 70 D68 C16 H23 SING N N 71 D68 C22 H24 SING N N 72 D68 C21 H25 SING N N 73 D68 C21 H26 SING N N 74 D68 C20 H27 SING N N 75 D68 C19 H28 SING N N 76 D68 C27 H29 SING N N 77 D68 C27 H30 SING N N 78 D68 C28 H31 SING N N 79 D68 C28 H32 SING N N 80 D68 C30 H33 SING N N 81 D68 C30 H34 SING N N 82 # # 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 D68 InChI InChI 1.03 "InChI=1S/C30H34F4N4O6/c1-30(2)14-23(39)37(24(40)15-30)16-25(41)36-11-9-18(10-12-36)38-27(42)20-6-4-3-5-19(20)26(35-38)17-7-8-21(43-28(31)32)22(13-17)44-29(33)34/h3-4,7-8,13,18-20,28-29H,5-6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1" D68 InChIKey InChI 1.03 WVAQTVIALKSAMT-VQTJNVASSA-N D68 SMILES_CANONICAL CACTVS 3.385 "CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1" D68 SMILES CACTVS 3.385 "CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1" D68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC(F)F)OC(F)F)C" D68 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC(F)F)OC(F)F)C" # _pdbx_chem_comp_identifier.comp_id D68 _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 "1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-[3,4-bis[bis(fluoranyl)methoxy]phenyl]-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D68 "Create component" 2017-12-29 RCSB D68 "Modify name" 2018-01-12 EBI D68 "Initial release" 2019-04-10 RCSB ##