data_4I7 # _chem_comp.id 4I7 _chem_comp.name "(4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H32 F3 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-29 _chem_comp.pdbx_modified_date 2019-12-13 _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 647.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4I7 _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 6IBF _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 4I7 C1 C1 C 0 1 N N N -21.598 113.439 355.438 0.331 4.847 -1.972 C1 4I7 1 4I7 C2 C2 C 0 1 Y N N -21.682 114.739 353.413 0.863 2.637 -1.275 C2 4I7 2 4I7 C3 C3 C 0 1 Y N N -21.150 113.750 352.597 -0.447 2.292 -1.572 C3 4I7 3 4I7 C4 C4 C 0 1 Y N N -20.829 114.021 351.279 -0.883 0.997 -1.381 C4 4I7 4 4I7 C5 C5 C 0 1 Y N N -21.028 115.290 350.753 -0.005 0.030 -0.888 C5 4I7 5 4I7 C6 C6 C 0 1 Y N N -21.562 116.286 351.566 1.316 0.378 -0.588 C6 4I7 6 4I7 C9 C7 C 0 1 Y N N -22.100 119.274 353.077 5.257 1.538 0.252 C9 4I7 7 4I7 C10 C8 C 0 1 Y N N -20.881 119.207 353.749 5.452 2.906 0.231 C10 4I7 8 4I7 C11 C9 C 0 1 Y N N -19.970 120.242 353.685 6.690 3.432 0.550 C11 4I7 9 4I7 C12 C10 C 0 1 Y N N -20.254 121.363 352.942 7.732 2.591 0.889 C12 4I7 10 4I7 C13 C11 C 0 1 Y N N -21.451 121.453 352.261 7.538 1.222 0.910 C13 4I7 11 4I7 C14 C12 C 0 1 Y N N -22.391 120.423 352.321 6.298 0.696 0.597 C14 4I7 12 4I7 C22 C13 C 0 1 Y N N -23.510 122.139 347.804 -4.558 0.887 -0.244 C22 4I7 13 4I7 C23 C14 C 0 1 Y N N -24.814 122.182 348.375 -5.059 1.701 0.786 C23 4I7 14 4I7 C25 C15 C 0 1 Y N N -26.605 123.250 349.475 -5.536 3.770 1.740 C25 4I7 15 4I7 C26 C16 C 0 1 Y N N -25.280 123.381 348.938 -5.001 3.088 0.637 C26 4I7 16 4I7 C33 C17 C 0 1 N N N -21.246 113.939 347.671 0.357 -2.719 1.184 C33 4I7 17 4I7 C15 C18 C 0 1 N N N -23.664 120.604 351.559 6.086 -0.796 0.619 C15 4I7 18 4I7 C16 C19 C 0 1 N N N -20.744 115.679 349.340 -0.469 -1.354 -0.683 C16 4I7 19 4I7 C17 C20 C 0 1 N N N -21.569 118.648 347.627 -3.580 -3.193 -0.221 C17 4I7 20 4I7 C18 C21 C 0 1 N N N -23.048 118.542 347.280 -4.514 -2.645 -1.304 C18 4I7 21 4I7 C19 C22 C 0 1 N N N -23.582 119.842 346.683 -4.313 -1.132 -1.426 C19 4I7 22 4I7 C20 C23 C 0 1 N N N -21.432 121.045 346.950 -3.686 -0.970 0.912 C20 4I7 23 4I7 C21 C24 C 0 1 N N N -20.878 119.652 346.722 -3.869 -2.478 1.102 C21 4I7 24 4I7 C24 C25 C 0 1 Y N N -27.136 122.040 349.208 -5.998 3.008 2.719 C24 4I7 25 4I7 C27 C26 C 0 1 Y N N -23.302 124.385 348.389 -4.006 2.779 -1.435 C27 4I7 26 4I7 C28 C27 C 0 1 N N N -20.027 116.673 346.836 -1.343 -4.003 -0.777 C28 4I7 27 4I7 C29 C28 C 0 1 N N R -19.259 115.476 347.373 0.098 -3.705 -1.090 C29 4I7 28 4I7 C30 C29 C 0 1 N N N -18.667 114.540 346.306 1.008 -4.872 -0.754 C30 4I7 29 4I7 C31 C30 C 0 1 N N N -19.626 113.491 345.858 1.232 -4.982 0.724 C31 4I7 30 4I7 C32 C31 C 0 1 N N N -20.815 113.314 346.390 0.956 -4.037 1.564 C32 4I7 31 4I7 C34 C32 C 0 1 N N S -20.142 114.696 348.368 0.517 -2.448 -0.317 C34 4I7 32 4I7 C7 C33 C 0 1 Y N N -21.896 116.026 352.886 1.747 1.676 -0.787 C7 4I7 33 4I7 C8 C34 C 0 1 N N N -23.067 118.127 353.187 3.908 0.963 -0.097 C8 4I7 34 4I7 F1 F1 F 0 1 N N N -23.855 121.863 351.190 5.780 -1.242 -0.671 F1 4I7 35 4I7 F2 F2 F 0 1 N N N -24.746 120.283 352.252 7.252 -1.426 1.067 F2 4I7 36 4I7 F3 F3 F 0 1 N N N -23.708 119.875 350.445 5.029 -1.103 1.482 F3 4I7 37 4I7 N1 N1 N 0 1 N N N -21.109 116.864 348.994 -1.724 -1.651 -0.812 N1 4I7 38 4I7 N2 N2 N 0 1 N N N -20.871 117.329 347.746 -2.188 -2.958 -0.611 N2 4I7 39 4I7 N3 N3 N 0 1 N N N -22.886 121.038 347.205 -4.603 -0.493 -0.135 N3 4I7 40 4I7 N4 N4 N 0 1 Y N N -24.506 124.511 348.946 -4.460 3.578 -0.503 N4 4I7 41 4I7 N5 N5 N 0 1 Y N N -22.787 123.276 347.833 -4.045 1.463 -1.324 N5 4I7 42 4I7 O1 O1 O 0 1 N N N -22.044 114.588 354.721 1.288 3.914 -1.464 O1 4I7 43 4I7 O2 O2 O 0 1 N N N -22.421 116.962 353.740 3.030 2.018 -0.497 O2 4I7 44 4I7 O3 O3 O 0 1 N N N -19.882 117.073 345.684 -1.737 -5.147 -0.676 O3 4I7 45 4I7 S1 S1 S 0 1 Y N N -26.012 120.929 348.522 -5.795 1.308 2.332 S1 4I7 46 4I7 H1 H1 H 0 1 N N N -21.979 113.479 356.469 -0.025 4.509 -2.945 H1 4I7 47 4I7 H2 H2 H 0 1 N N N -21.972 112.530 354.944 -0.510 4.917 -1.282 H2 4I7 48 4I7 H3 H3 H 0 1 N N N -20.498 113.421 355.454 0.799 5.826 -2.076 H3 4I7 49 4I7 H4 H4 H 0 1 N N N -20.985 112.760 352.995 -1.128 3.039 -1.953 H4 4I7 50 4I7 H5 H5 H 0 1 N N N -20.421 113.240 350.655 -1.904 0.732 -1.613 H5 4I7 51 4I7 H6 H6 H 0 1 N N N -21.718 117.276 351.162 1.998 -0.367 -0.206 H6 4I7 52 4I7 H7 H7 H 0 1 N N N -20.645 118.328 354.331 4.637 3.563 -0.034 H7 4I7 53 4I7 H8 H8 H 0 1 N N N -19.034 120.171 354.219 6.842 4.502 0.534 H8 4I7 54 4I7 H9 H9 H 0 1 N N N -19.541 122.173 352.891 8.700 3.003 1.138 H9 4I7 55 4I7 H10 H10 H 0 1 N N N -21.664 122.334 351.673 8.351 0.565 1.179 H10 4I7 56 4I7 H11 H11 H 0 1 N N N -27.115 124.027 350.026 -5.569 4.849 1.788 H11 4I7 57 4I7 H12 H12 H 0 1 N N N -22.068 114.638 347.459 -0.703 -2.723 1.436 H12 4I7 58 4I7 H13 H13 H 0 1 N N N -21.604 113.145 348.344 0.854 -1.928 1.745 H13 4I7 59 4I7 H14 H14 H 0 1 N N N -21.537 119.092 348.633 -3.750 -4.263 -0.101 H14 4I7 60 4I7 H15 H15 H 0 1 N N N -23.613 118.311 348.195 -4.284 -3.120 -2.257 H15 4I7 61 4I7 H16 H16 H 0 1 N N N -23.186 117.731 346.550 -5.549 -2.854 -1.032 H16 4I7 62 4I7 H17 H17 H 0 1 N N N -24.652 119.925 346.922 -3.282 -0.924 -1.711 H17 4I7 63 4I7 H18 H18 H 0 1 N N N -23.452 119.808 345.591 -4.987 -0.737 -2.186 H18 4I7 64 4I7 H19 H19 H 0 1 N N N -20.923 121.490 347.818 -3.905 -0.456 1.848 H19 4I7 65 4I7 H20 H20 H 0 1 N N N -21.233 121.655 346.056 -2.658 -0.764 0.617 H20 4I7 66 4I7 H21 H21 H 0 1 N N N -21.041 119.365 345.673 -4.893 -2.684 1.411 H21 4I7 67 4I7 H22 H22 H 0 1 N N N -19.800 119.652 346.939 -3.179 -2.834 1.867 H22 4I7 68 4I7 H23 H23 H 0 1 N N N -28.168 121.791 349.405 -6.439 3.381 3.632 H23 4I7 69 4I7 H24 H24 H 0 1 N N N -22.676 125.265 348.384 -3.583 3.212 -2.329 H24 4I7 70 4I7 H25 H25 H 0 1 N N N -18.411 115.874 347.950 0.189 -3.505 -2.158 H25 4I7 71 4I7 H26 H26 H 0 1 N N N -17.778 114.047 346.726 0.553 -5.795 -1.115 H26 4I7 72 4I7 H27 H27 H 0 1 N N N -18.374 115.143 345.434 1.968 -4.731 -1.250 H27 4I7 73 4I7 H28 H28 H 0 1 N N N -19.327 112.839 345.050 1.648 -5.901 1.110 H28 4I7 74 4I7 H29 H29 H 0 1 N N N -21.518 112.680 345.869 1.171 -4.211 2.608 H29 4I7 75 4I7 H30 H30 H 0 1 N N N -19.509 113.985 348.919 1.542 -2.165 -0.556 H30 4I7 76 4I7 H31 H31 H 0 1 N N N -23.902 118.421 353.841 4.017 0.251 -0.914 H31 4I7 77 4I7 H32 H32 H 0 1 N N N -23.453 117.884 352.186 3.493 0.456 0.774 H32 4I7 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 4I7 O3 C28 DOUB N N 1 4I7 C31 C30 SING N N 2 4I7 C31 C32 DOUB N N 3 4I7 C30 C29 SING N N 4 4I7 C32 C33 SING N N 5 4I7 C19 N3 SING N N 6 4I7 C19 C18 SING N N 7 4I7 C21 C20 SING N N 8 4I7 C21 C17 SING N N 9 4I7 C28 C29 SING N N 10 4I7 C28 N2 SING N N 11 4I7 C20 N3 SING N N 12 4I7 N3 C22 SING N N 13 4I7 C18 C17 SING N N 14 4I7 C29 C34 SING N N 15 4I7 C17 N2 SING N N 16 4I7 C33 C34 SING N N 17 4I7 N2 N1 SING N N 18 4I7 C22 N5 DOUB Y N 19 4I7 C22 C23 SING Y N 20 4I7 N5 C27 SING Y N 21 4I7 C34 C16 SING N N 22 4I7 C23 S1 SING Y N 23 4I7 C23 C26 DOUB Y N 24 4I7 C27 N4 DOUB Y N 25 4I7 S1 C24 SING Y N 26 4I7 C26 N4 SING Y N 27 4I7 C26 C25 SING Y N 28 4I7 N1 C16 DOUB N N 29 4I7 C24 C25 DOUB Y N 30 4I7 C16 C5 SING N N 31 4I7 F3 C15 SING N N 32 4I7 C5 C4 DOUB Y N 33 4I7 C5 C6 SING Y N 34 4I7 F1 C15 SING N N 35 4I7 C4 C3 SING Y N 36 4I7 C15 F2 SING N N 37 4I7 C15 C14 SING N N 38 4I7 C6 C7 DOUB Y N 39 4I7 C13 C14 DOUB Y N 40 4I7 C13 C12 SING Y N 41 4I7 C14 C9 SING Y N 42 4I7 C3 C2 DOUB Y N 43 4I7 C7 C2 SING Y N 44 4I7 C7 O2 SING N N 45 4I7 C12 C11 DOUB Y N 46 4I7 C9 C8 SING N N 47 4I7 C9 C10 DOUB Y N 48 4I7 C8 O2 SING N N 49 4I7 C2 O1 SING N N 50 4I7 C11 C10 SING Y N 51 4I7 O1 C1 SING N N 52 4I7 C1 H1 SING N N 53 4I7 C1 H2 SING N N 54 4I7 C1 H3 SING N N 55 4I7 C3 H4 SING N N 56 4I7 C4 H5 SING N N 57 4I7 C6 H6 SING N N 58 4I7 C10 H7 SING N N 59 4I7 C11 H8 SING N N 60 4I7 C12 H9 SING N N 61 4I7 C13 H10 SING N N 62 4I7 C25 H11 SING N N 63 4I7 C33 H12 SING N N 64 4I7 C33 H13 SING N N 65 4I7 C17 H14 SING N N 66 4I7 C18 H15 SING N N 67 4I7 C18 H16 SING N N 68 4I7 C19 H17 SING N N 69 4I7 C19 H18 SING N N 70 4I7 C20 H19 SING N N 71 4I7 C20 H20 SING N N 72 4I7 C21 H21 SING N N 73 4I7 C21 H22 SING N N 74 4I7 C24 H23 SING N N 75 4I7 C27 H24 SING N N 76 4I7 C29 H25 SING N N 77 4I7 C30 H26 SING N N 78 4I7 C30 H27 SING N N 79 4I7 C31 H28 SING N N 80 4I7 C32 H29 SING N N 81 4I7 C34 H30 SING N N 82 4I7 C8 H31 SING N N 83 4I7 C8 H32 SING N N 84 # # 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 4I7 InChI InChI 1.03 "InChI=1S/C34H32F3N5O3S/c1-44-28-11-10-21(18-29(28)45-19-22-6-2-5-9-26(22)34(35,36)37)30-24-7-3-4-8-25(24)33(43)42(40-30)23-12-15-41(16-13-23)32-31-27(14-17-46-31)38-20-39-32/h2-6,9-11,14,17-18,20,23-25H,7-8,12-13,15-16,19H2,1H3/t24-,25+/m0/s1" 4I7 InChIKey InChI 1.03 BVADHKPPTNFKBH-LOSJGSFVSA-N 4I7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@H]37" 4I7 SMILES CACTVS 3.385 "COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37" 4I7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6" 4I7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6" # _pdbx_chem_comp_identifier.comp_id 4I7 _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})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]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 4I7 "Create component" 2018-11-29 EBI 4I7 "Initial release" 2019-12-18 RCSB ##