data_E6E # _chem_comp.id E6E _chem_comp.name "4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H35 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-20 _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 609.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6E _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 6FT0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 E6E C1 C1 C 0 1 N N N -24.143 122.277 352.848 -0.693 4.764 2.971 C1 E6E 1 E6E O1 O1 O 0 1 N N N -23.657 121.009 353.260 -1.451 3.963 2.062 O1 E6E 2 E6E C2 C2 C 0 1 Y N N -22.414 120.971 353.772 -2.449 4.581 1.379 C2 E6E 3 E6E C3 C3 C 0 1 Y N N -21.561 122.055 353.757 -2.692 5.933 1.575 C3 E6E 4 E6E C4 C4 C 0 1 Y N N -20.299 121.932 354.293 -3.708 6.559 0.879 C4 E6E 5 E6E C5 C5 C 0 1 Y N N -19.893 120.748 354.854 -4.483 5.840 -0.012 C5 E6E 6 E6E C6 C6 C 0 1 Y N N -20.754 119.671 354.875 -4.243 4.493 -0.209 C6 E6E 7 E6E C7 C7 C 0 1 Y N N -22.032 119.765 354.334 -3.225 3.863 0.479 C7 E6E 8 E6E C8 C8 C 0 1 N N N -22.977 118.602 354.355 -2.960 2.396 0.259 C8 E6E 9 E6E O2 O2 O 0 1 N N N -22.267 117.523 354.946 -3.882 1.885 -0.705 O2 E6E 10 E6E C9 C9 C 0 1 Y N N -21.846 116.532 354.108 -3.779 0.566 -1.020 C9 E6E 11 E6E C10 C10 C 0 1 Y N N -21.572 116.769 352.780 -2.816 -0.216 -0.412 C10 E6E 12 E6E C11 C11 C 0 1 Y N N -21.156 115.745 351.941 -2.716 -1.572 -0.734 C11 E6E 13 E6E C12 C12 C 0 1 N N N -20.923 116.197 350.542 -1.691 -2.412 -0.087 C12 E6E 14 E6E N1 N1 N 0 1 N N N -20.961 117.459 350.308 -0.509 -1.929 0.143 N1 E6E 15 E6E N2 N2 N 0 1 N N N -20.736 117.849 349.044 0.483 -2.714 0.745 N2 E6E 16 E6E C13 C13 C 0 1 N N N -21.404 119.099 348.618 1.896 -2.378 0.550 C13 E6E 17 E6E C14 C14 C 0 1 N N N -22.866 119.137 348.998 2.234 -2.433 -0.942 C14 E6E 18 E6E C15 C15 C 0 1 N N N -23.485 120.409 348.527 3.695 -2.023 -1.144 C15 E6E 19 E6E N3 N3 N 0 1 N N N -22.747 121.585 348.996 3.899 -0.663 -0.627 N3 E6E 20 E6E C16 C16 C 0 1 Y N N -23.337 122.668 349.573 5.177 -0.211 -0.911 C16 E6E 21 E6E N4 N4 N 0 1 Y N N -22.644 123.811 349.633 6.034 -0.980 -1.571 N4 E6E 22 E6E C17 C17 C 0 1 Y N N -23.234 124.881 350.180 7.254 -0.552 -1.844 C17 E6E 23 E6E N5 N5 N 0 1 Y N N -24.466 124.943 350.677 7.682 0.632 -1.487 N5 E6E 24 E6E C18 C18 C 0 1 Y N N -25.183 123.797 350.612 6.884 1.490 -0.811 C18 E6E 25 E6E C19 C19 C 0 1 Y N N -26.516 123.590 351.092 7.152 2.787 -0.345 C19 E6E 26 E6E C20 C20 C 0 1 Y N N -26.958 122.350 350.828 6.159 3.387 0.292 C20 E6E 27 E6E S1 S1 S 0 1 Y N N -25.762 121.342 350.122 4.748 2.344 0.368 S1 E6E 28 E6E C21 C21 C 0 1 Y N N -24.652 122.657 350.067 5.586 1.072 -0.511 C21 E6E 29 E6E C22 C22 C 0 1 N N N -21.328 121.563 348.666 3.626 -0.597 0.815 C22 E6E 30 E6E C23 C23 C 0 1 N N N -20.687 120.314 349.159 2.163 -0.965 1.075 C23 E6E 31 E6E C24 C24 C 0 1 N N N -19.956 117.125 348.177 0.143 -3.778 1.503 C24 E6E 32 E6E O3 O3 O 0 1 N N N -19.723 117.530 347.060 0.997 -4.425 2.072 O3 E6E 33 E6E C25 C25 C 0 1 N N R -19.479 115.791 348.644 -1.311 -4.151 1.631 C25 E6E 34 E6E C26 C26 C 0 1 N N N -18.960 114.921 347.494 -1.457 -5.651 1.888 C26 E6E 35 E6E C27 C27 C 0 1 N N N -19.939 113.882 347.076 -2.900 -6.047 1.749 C27 E6E 36 E6E C28 C28 C 0 1 N N N -20.864 113.405 347.875 -3.797 -5.326 1.154 C28 E6E 37 E6E C29 C29 C 0 1 N N N -20.968 113.825 349.296 -3.522 -3.991 0.522 C29 E6E 38 E6E C30 C30 C 0 1 N N R -20.719 115.268 349.379 -2.019 -3.825 0.311 C30 E6E 39 E6E C31 C31 C 0 1 Y N N -21.021 114.468 352.462 -3.589 -2.131 -1.670 C31 E6E 40 E6E C32 C32 C 0 1 Y N N -21.302 114.216 353.793 -4.548 -1.343 -2.273 C32 E6E 41 E6E C33 C33 C 0 1 Y N N -21.723 115.234 354.631 -4.647 0.002 -1.953 C33 E6E 42 E6E O4 O4 O 0 1 N N N -22.023 115.106 355.953 -5.597 0.772 -2.547 O4 E6E 43 E6E C34 C34 C 0 1 N N N -22.022 113.806 356.517 -6.453 0.131 -3.494 C34 E6E 44 E6E H1 H1 H 0 1 N N N -25.163 122.168 352.451 -1.357 5.176 3.731 H1 E6E 45 E6E H2 H2 H 0 1 N N N -24.155 122.962 353.709 0.069 4.149 3.449 H2 E6E 46 E6E H3 H3 H 0 1 N N N -23.487 122.684 352.065 -0.215 5.578 2.426 H3 E6E 47 E6E H4 H4 H 0 1 N N N -21.881 122.993 353.328 -2.088 6.495 2.272 H4 E6E 48 E6E H5 H5 H 0 1 N N N -19.623 122.774 354.272 -3.897 7.612 1.031 H5 E6E 49 E6E H6 H6 H 0 1 N N N -18.903 120.660 355.277 -5.276 6.332 -0.555 H6 E6E 50 E6E H7 H7 H 0 1 N N N -20.431 118.741 355.318 -4.850 3.933 -0.906 H7 E6E 51 E6E H8 H8 H 0 1 N N N -23.867 118.845 354.953 -1.941 2.261 -0.105 H8 E6E 52 E6E H9 H9 H 0 1 N N N -23.283 118.341 353.331 -3.083 1.859 1.200 H9 E6E 53 E6E H10 H10 H 0 1 N N N -21.683 117.768 352.385 -2.142 0.220 0.312 H10 E6E 54 E6E H11 H11 H 0 1 N N N -21.350 119.149 347.520 2.517 -3.092 1.091 H11 E6E 55 E6E H12 H12 H 0 1 N N N -22.959 119.070 350.092 2.087 -3.447 -1.312 H12 E6E 56 E6E H13 H13 H 0 1 N N N -23.385 118.286 348.533 1.585 -1.748 -1.487 H13 E6E 57 E6E H14 H14 H 0 1 N N N -24.517 120.463 348.905 4.344 -2.716 -0.609 H14 E6E 58 E6E H15 H15 H 0 1 N N N -23.497 120.412 347.427 3.935 -2.046 -2.207 H15 E6E 59 E6E H16 H16 H 0 1 N N N -22.649 125.788 350.222 7.925 -1.206 -2.382 H16 E6E 60 E6E H17 H17 H 0 1 N N N -27.097 124.342 351.605 8.108 3.265 -0.497 H17 E6E 61 E6E H18 H18 H 0 1 N N N -27.965 122.020 351.039 6.209 4.382 0.709 H18 E6E 62 E6E H19 H19 H 0 1 N N N -21.211 121.621 347.574 4.275 -1.297 1.340 H19 E6E 63 E6E H20 H20 H 0 1 N N N -20.836 122.429 349.133 3.815 0.414 1.174 H20 E6E 64 E6E H21 H21 H 0 1 N N N -20.726 120.297 350.258 1.513 -0.257 0.561 H21 E6E 65 E6E H22 H22 H 0 1 N N N -19.638 120.291 348.829 1.965 -0.931 2.147 H22 E6E 66 E6E H23 H23 H 0 1 N N N -18.669 115.931 349.375 -1.767 -3.580 2.440 H23 E6E 67 E6E H24 H24 H 0 1 N N N -18.035 114.423 347.819 -0.858 -6.204 1.165 H24 E6E 68 E6E H25 H25 H 0 1 N N N -18.744 115.569 346.632 -1.113 -5.882 2.897 H25 E6E 69 E6E H26 H26 H 0 1 N N N -19.886 113.502 346.066 -3.209 -6.991 2.172 H26 E6E 70 E6E H27 H27 H 0 1 N N N -21.571 112.686 347.488 -4.806 -5.710 1.109 H27 E6E 71 E6E H28 H28 H 0 1 N N N -21.976 113.601 349.675 -4.036 -3.931 -0.438 H28 E6E 72 E6E H29 H29 H 0 1 N N N -20.221 113.285 349.897 -3.884 -3.198 1.177 H29 E6E 73 E6E H30 H30 H 0 1 N N N -21.504 115.638 348.703 -1.684 -4.514 -0.464 H30 E6E 74 E6E H31 H31 H 0 1 N N N -20.693 113.662 351.823 -3.514 -3.178 -1.921 H31 E6E 75 E6E H32 H32 H 0 1 N N N -21.192 113.215 354.182 -5.223 -1.776 -2.997 H32 E6E 76 E6E H33 H33 H 0 1 N N N -22.281 113.869 357.584 -6.996 -0.678 -3.004 H33 E6E 77 E6E H34 H34 H 0 1 N N N -22.761 113.180 355.996 -7.163 0.856 -3.892 H34 E6E 78 E6E H35 H35 H 0 1 N N N -21.022 113.360 356.408 -5.854 -0.276 -4.309 H35 E6E 79 # # 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 E6E O3 C24 DOUB N N 1 E6E C27 C26 SING N N 2 E6E C27 C28 DOUB N N 3 E6E C26 C25 SING N N 4 E6E C28 C29 SING N N 5 E6E C24 C25 SING N N 6 E6E C24 N2 SING N N 7 E6E C15 N3 SING N N 8 E6E C15 C14 SING N N 9 E6E C13 C14 SING N N 10 E6E C13 N2 SING N N 11 E6E C13 C23 SING N N 12 E6E C25 C30 SING N N 13 E6E C22 N3 SING N N 14 E6E C22 C23 SING N N 15 E6E N3 C16 SING N N 16 E6E N2 N1 SING N N 17 E6E C29 C30 SING N N 18 E6E C30 C12 SING N N 19 E6E C16 N4 DOUB Y N 20 E6E C16 C21 SING Y N 21 E6E N4 C17 SING Y N 22 E6E C21 S1 SING Y N 23 E6E C21 C18 DOUB Y N 24 E6E S1 C20 SING Y N 25 E6E C17 N5 DOUB Y N 26 E6E N1 C12 DOUB N N 27 E6E C12 C11 SING N N 28 E6E C18 N5 SING Y N 29 E6E C18 C19 SING Y N 30 E6E C20 C19 DOUB Y N 31 E6E C11 C31 DOUB Y N 32 E6E C11 C10 SING Y N 33 E6E C31 C32 SING Y N 34 E6E C10 C9 DOUB Y N 35 E6E C1 O1 SING N N 36 E6E O1 C2 SING N N 37 E6E C3 C2 DOUB Y N 38 E6E C3 C4 SING Y N 39 E6E C2 C7 SING Y N 40 E6E C32 C33 DOUB Y N 41 E6E C9 C33 SING Y N 42 E6E C9 O2 SING N N 43 E6E C4 C5 DOUB Y N 44 E6E C7 C8 SING N N 45 E6E C7 C6 DOUB Y N 46 E6E C8 O2 SING N N 47 E6E C33 O4 SING N N 48 E6E C5 C6 SING Y N 49 E6E O4 C34 SING N N 50 E6E C1 H1 SING N N 51 E6E C1 H2 SING N N 52 E6E C1 H3 SING N N 53 E6E C3 H4 SING N N 54 E6E C4 H5 SING N N 55 E6E C5 H6 SING N N 56 E6E C6 H7 SING N N 57 E6E C8 H8 SING N N 58 E6E C8 H9 SING N N 59 E6E C10 H10 SING N N 60 E6E C13 H11 SING N N 61 E6E C14 H12 SING N N 62 E6E C14 H13 SING N N 63 E6E C15 H14 SING N N 64 E6E C15 H15 SING N N 65 E6E C17 H16 SING N N 66 E6E C19 H17 SING N N 67 E6E C20 H18 SING N N 68 E6E C22 H19 SING N N 69 E6E C22 H20 SING N N 70 E6E C23 H21 SING N N 71 E6E C23 H22 SING N N 72 E6E C25 H23 SING N N 73 E6E C26 H24 SING N N 74 E6E C26 H25 SING N N 75 E6E C27 H26 SING N N 76 E6E C28 H27 SING N N 77 E6E C29 H28 SING N N 78 E6E C29 H29 SING N N 79 E6E C30 H30 SING N N 80 E6E C31 H31 SING N N 81 E6E C32 H32 SING N N 82 E6E C34 H33 SING N N 83 E6E C34 H34 SING N N 84 E6E C34 H35 SING N N 85 # # 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 E6E InChI InChI 1.03 "InChI=1S/C34H35N5O4S/c1-41-28-10-6-3-7-23(28)20-43-30-19-22(11-12-29(30)42-2)31-25-8-4-5-9-26(25)34(40)39(37-31)24-13-16-38(17-14-24)33-32-27(15-18-44-32)35-21-36-33/h3-7,10-12,15,18-19,21,24-26H,8-9,13-14,16-17,20H2,1-2H3/t25-,26-/m1/s1" E6E InChIKey InChI 1.03 FPUMGIJNOYNQAE-CLJLJLNGSA-N E6E SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37" E6E SMILES CACTVS 3.385 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37" E6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@H]4[C@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6" E6E SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6" # _pdbx_chem_comp_identifier.comp_id E6E _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}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-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 E6E "Create component" 2018-02-20 RCSB E6E "Initial release" 2019-03-20 RCSB ##