data_E8H # _chem_comp.id E8H _chem_comp.name "1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-02 _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 508.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8H _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 6FV9 _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 E8H C1 C1 C 0 1 N N N 124.774 13.167 66.059 -6.148 4.916 -0.653 C1 E8H 1 E8H C2 C2 C 0 1 Y N N 123.459 12.893 64.066 -4.355 3.464 -0.080 C2 E8H 2 E8H C3 C3 C 0 1 Y N N 123.447 11.506 64.134 -5.150 2.411 -0.507 C3 E8H 3 E8H C4 C4 C 0 1 Y N N 122.875 10.760 63.122 -4.676 1.117 -0.449 C4 E8H 4 E8H C5 C5 C 0 1 Y N N 122.306 11.379 62.014 -3.392 0.865 0.042 C5 E8H 5 E8H C6 C6 C 0 1 Y N N 122.297 12.771 61.945 -2.592 1.926 0.472 C6 E8H 6 E8H C7 C7 C 0 1 Y N N 122.871 13.534 62.951 -3.072 3.221 0.405 C7 E8H 7 E8H C8 C8 C 0 1 N N N 122.691 15.619 61.747 -0.995 3.932 1.320 C8 E8H 8 E8H C9 C9 C 0 1 N N N 121.646 10.614 60.917 -2.884 -0.518 0.106 C9 E8H 9 E8H C10 C10 C 0 1 N N N 119.519 11.439 58.174 0.255 -2.297 0.613 C10 E8H 10 E8H C11 C11 C 0 1 N N N 120.268 12.603 57.550 0.897 -1.597 1.812 C11 E8H 11 E8H C12 C12 C 0 1 N N N 119.339 13.384 56.647 2.405 -1.870 1.810 C12 E8H 12 E8H O1 O1 O 0 1 N N N 124.000 13.727 65.005 -4.826 4.737 -0.140 O1 E8H 13 E8H O2 O2 O 0 1 N N N 122.923 14.905 62.961 -2.295 4.256 0.823 O2 E8H 14 E8H N1 N1 N 0 1 N N N 121.031 11.293 60.015 -1.695 -0.760 0.565 N1 E8H 15 E8H N2 N2 N 0 1 N N N 120.443 10.624 59.008 -1.192 -2.065 0.630 N2 E8H 16 E8H N3 N3 N 0 1 N N N 118.201 13.880 57.424 2.957 -1.468 0.510 N3 E8H 17 E8H C13 C13 C 0 1 N N N 117.413 12.789 58.018 2.352 -2.014 -0.714 C13 E8H 18 E8H C14 C14 C 0 1 N N N 118.281 11.921 58.915 0.845 -1.739 -0.684 C14 E8H 19 E8H C15 C15 C 0 1 N N N 118.004 15.210 57.564 3.998 -0.615 0.439 C15 E8H 20 E8H O3 O3 O 0 1 N N N 118.708 16.030 56.978 4.488 -0.172 1.456 O3 E8H 21 E8H C16 C16 C 0 1 N N N 116.920 15.698 58.523 4.553 -0.213 -0.902 C16 E8H 22 E8H N4 N4 N 0 1 N N N 117.018 17.140 58.717 5.671 0.714 -0.710 N4 E8H 23 E8H C17 C17 C 0 1 N N N 117.998 17.754 59.482 6.939 0.303 -0.580 C17 E8H 24 E8H O4 O4 O 0 1 N N N 118.816 17.157 60.193 7.309 -0.851 -0.605 O4 E8H 25 E8H C18 C18 C 0 1 N N N 117.903 19.235 59.246 7.836 1.508 -0.398 C18 E8H 26 E8H C19 C19 C 0 1 N N N 116.566 19.430 58.570 6.857 2.699 -0.446 C19 E8H 27 E8H C20 C20 C 0 1 N N N 116.183 18.058 58.106 5.510 2.042 -0.655 C20 E8H 28 E8H O5 O5 O 0 1 N N N 115.308 17.764 57.300 4.452 2.626 -0.752 O5 E8H 29 E8H C21 C21 C 0 1 N N N 120.701 9.308 58.687 -2.047 -3.112 0.707 C21 E8H 30 E8H O6 O6 O 0 1 N N N 120.093 8.753 57.786 -1.636 -4.246 0.835 O6 E8H 31 E8H C22 C22 C 0 1 N N R 121.750 8.598 59.490 -3.523 -2.827 0.631 C22 E8H 32 E8H C23 C23 C 0 1 N N N 121.685 7.065 59.437 -4.319 -4.052 0.220 C23 E8H 33 E8H C24 C24 C 0 1 N N N 120.648 6.498 60.348 -4.174 -4.331 -1.246 C24 E8H 34 E8H C25 C25 C 0 1 N N N 120.075 7.169 61.325 -3.706 -3.475 -2.096 C25 E8H 35 E8H C26 C26 C 0 1 N N N 120.391 8.590 61.636 -3.226 -2.104 -1.737 C26 E8H 36 E8H C27 C27 C 0 1 N N S 121.648 9.107 60.933 -3.747 -1.676 -0.360 C27 E8H 37 E8H H1 H1 H 0 1 N N N 125.131 13.971 66.720 -6.857 4.370 -0.031 H1 E8H 38 E8H H2 H2 H 0 1 N N N 124.154 12.466 66.637 -6.400 5.977 -0.646 H2 E8H 39 E8H H3 H3 H 0 1 N N N 125.636 12.631 65.636 -6.195 4.538 -1.674 H3 E8H 40 E8H H4 H4 H 0 1 N N N 123.888 11.007 64.984 -6.142 2.604 -0.887 H4 E8H 41 E8H H5 H5 H 0 1 N N N 122.869 9.682 63.192 -5.297 0.299 -0.782 H5 E8H 42 E8H H6 H6 H 0 1 N N N 121.838 13.261 61.099 -1.599 1.735 0.853 H6 E8H 43 E8H H7 H7 H 0 1 N N N 122.770 16.700 61.936 -0.482 4.847 1.618 H7 E8H 44 E8H H8 H8 H 0 1 N N N 123.440 15.322 60.998 -1.089 3.271 2.181 H8 E8H 45 E8H H9 H9 H 0 1 N N N 121.684 15.386 61.371 -0.421 3.433 0.539 H9 E8H 46 E8H H10 H10 H 0 1 N N N 119.171 10.800 57.349 0.451 -3.368 0.670 H10 E8H 47 E8H H11 H11 H 0 1 N N N 121.114 12.219 56.960 0.722 -0.523 1.743 H11 E8H 48 E8H H12 H12 H 0 1 N N N 120.645 13.263 58.345 0.459 -1.978 2.734 H12 E8H 49 E8H H13 H13 H 0 1 N N N 118.975 12.729 55.842 2.881 -1.294 2.603 H13 E8H 50 E8H H14 H14 H 0 1 N N N 119.883 14.235 56.210 2.583 -2.934 1.970 H14 E8H 51 E8H H15 H15 H 0 1 N N N 116.595 13.219 58.615 2.794 -1.532 -1.586 H15 E8H 52 E8H H16 H16 H 0 1 N N N 116.993 12.168 57.213 2.526 -3.089 -0.759 H16 E8H 53 E8H H17 H17 H 0 1 N N N 118.592 12.508 59.792 0.370 -2.221 -1.538 H17 E8H 54 E8H H18 H18 H 0 1 N N N 117.697 11.049 59.246 0.671 -0.664 -0.729 H18 E8H 55 E8H H19 H19 H 0 1 N N N 115.932 15.456 58.105 4.903 -1.099 -1.432 H19 E8H 56 E8H H20 H20 H 0 1 N N N 117.042 15.194 59.493 3.773 0.275 -1.487 H20 E8H 57 E8H H21 H21 H 0 1 N N N 118.721 19.577 58.595 8.343 1.466 0.566 H21 E8H 58 E8H H22 H22 H 0 1 N N N 117.939 19.783 60.199 8.561 1.572 -1.209 H22 E8H 59 E8H H23 H23 H 0 1 N N N 116.657 20.119 57.717 6.877 3.250 0.495 H23 E8H 60 E8H H24 H24 H 0 1 N N N 115.824 19.823 59.280 7.095 3.358 -1.280 H24 E8H 61 E8H H25 H25 H 0 1 N N N 122.734 8.900 59.102 -3.870 -2.514 1.615 H25 E8H 62 E8H H26 H26 H 0 1 N N N 121.453 6.759 58.406 -3.963 -4.915 0.783 H26 E8H 63 E8H H27 H27 H 0 1 N N N 122.666 6.661 59.727 -5.372 -3.887 0.449 H27 E8H 64 E8H H28 H28 H 0 1 N N N 120.348 5.472 60.196 -4.477 -5.300 -1.613 H28 E8H 65 E8H H29 H29 H 0 1 N N N 119.338 6.663 61.931 -3.658 -3.770 -3.134 H29 E8H 66 E8H H30 H30 H 0 1 N N N 120.537 8.684 62.722 -2.136 -2.100 -1.723 H30 E8H 67 E8H H31 H31 H 0 1 N N N 119.538 9.212 61.325 -3.576 -1.395 -2.487 H31 E8H 68 E8H H32 H32 H 0 1 N N N 122.530 8.758 61.490 -4.799 -1.393 -0.392 H32 E8H 69 # # 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 E8H C12 N3 SING N N 1 E8H C12 C11 SING N N 2 E8H O3 C15 DOUB N N 3 E8H O5 C20 DOUB N N 4 E8H N3 C15 SING N N 5 E8H N3 C13 SING N N 6 E8H C11 C10 SING N N 7 E8H C15 C16 SING N N 8 E8H O6 C21 DOUB N N 9 E8H C13 C14 SING N N 10 E8H C20 C19 SING N N 11 E8H C20 N4 SING N N 12 E8H C10 C14 SING N N 13 E8H C10 N2 SING N N 14 E8H C16 N4 SING N N 15 E8H C19 C18 SING N N 16 E8H C21 N2 SING N N 17 E8H C21 C22 SING N N 18 E8H N4 C17 SING N N 19 E8H N2 N1 SING N N 20 E8H C18 C17 SING N N 21 E8H C23 C22 SING N N 22 E8H C23 C24 SING N N 23 E8H C17 O4 DOUB N N 24 E8H C22 C27 SING N N 25 E8H N1 C9 DOUB N N 26 E8H C24 C25 DOUB N N 27 E8H C9 C27 SING N N 28 E8H C9 C5 SING N N 29 E8H C27 C26 SING N N 30 E8H C25 C26 SING N N 31 E8H C8 O2 SING N N 32 E8H C6 C5 DOUB Y N 33 E8H C6 C7 SING Y N 34 E8H C5 C4 SING Y N 35 E8H C7 O2 SING N N 36 E8H C7 C2 DOUB Y N 37 E8H C4 C3 DOUB Y N 38 E8H C2 C3 SING Y N 39 E8H C2 O1 SING N N 40 E8H O1 C1 SING N N 41 E8H C1 H1 SING N N 42 E8H C1 H2 SING N N 43 E8H C1 H3 SING N N 44 E8H C3 H4 SING N N 45 E8H C4 H5 SING N N 46 E8H C6 H6 SING N N 47 E8H C8 H7 SING N N 48 E8H C8 H8 SING N N 49 E8H C8 H9 SING N N 50 E8H C10 H10 SING N N 51 E8H C11 H11 SING N N 52 E8H C11 H12 SING N N 53 E8H C12 H13 SING N N 54 E8H C12 H14 SING N N 55 E8H C13 H15 SING N N 56 E8H C13 H16 SING N N 57 E8H C14 H17 SING N N 58 E8H C14 H18 SING N N 59 E8H C16 H19 SING N N 60 E8H C16 H20 SING N N 61 E8H C18 H21 SING N N 62 E8H C18 H22 SING N N 63 E8H C19 H23 SING N N 64 E8H C19 H24 SING N N 65 E8H C22 H25 SING N N 66 E8H C23 H26 SING N N 67 E8H C23 H27 SING N N 68 E8H C24 H28 SING N N 69 E8H C25 H29 SING N N 70 E8H C26 H30 SING N N 71 E8H C26 H31 SING N N 72 E8H C27 H32 SING N N 73 # # 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 E8H InChI InChI 1.03 "InChI=1S/C27H32N4O6/c1-36-21-8-7-17(15-22(21)37-2)26-19-5-3-4-6-20(19)27(35)31(28-26)18-11-13-29(14-12-18)25(34)16-30-23(32)9-10-24(30)33/h3-4,7-8,15,18-20H,5-6,9-14,16H2,1-2H3/t19-,20+/m0/s1" E8H InChIKey InChI 1.03 BLRZNXZBGGTDMQ-VQTJNVASSA-N E8H SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[C@@H]5CC=CC[C@H]25" E8H SMILES CACTVS 3.385 "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[CH]5CC=CC[CH]25" E8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O" E8H SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O" # _pdbx_chem_comp_identifier.comp_id E8H _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-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-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 E8H "Create component" 2018-03-02 EBI E8H "Initial release" 2019-03-20 RCSB ##