data_E6N # _chem_comp.id E6N _chem_comp.name "(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 N7 O6" _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 639.701 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6N _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 6FTA _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 E6N C5 C1 C 0 1 Y N N -20.243 121.975 355.516 1.251 6.905 0.158 C5 E6N 1 E6N C7 C2 C 0 1 Y N N -21.652 119.999 355.631 1.181 4.555 0.608 C7 E6N 2 E6N C8 C3 C 0 1 N N N -21.871 118.648 356.273 1.678 3.158 0.336 C8 E6N 3 E6N C10 C4 C 0 1 Y N N -21.732 116.971 353.446 2.828 0.842 -0.443 C10 E6N 4 E6N C13 C5 C 0 1 N N N -21.565 119.269 349.338 -0.155 -3.354 0.635 C13 E6N 5 E6N C15 C6 C 0 1 N N N -23.690 120.609 349.369 -2.473 -2.636 1.225 C15 E6N 6 E6N C17 C7 C 0 1 Y N N -22.749 124.158 350.545 -4.327 -2.732 -2.057 C17 E6N 7 E6N C20 C8 C 0 1 Y N N -26.762 125.449 352.122 -7.372 0.492 -1.303 C20 E6N 8 E6N C24 C9 C 0 1 N N N -20.090 117.296 348.765 2.125 -3.793 1.372 C24 E6N 9 E6N C26 C10 C 0 1 N N N -19.078 114.939 348.264 4.494 -4.528 1.765 C26 E6N 10 E6N C28 C11 C 0 1 N N N -20.821 113.312 348.797 6.348 -3.253 0.650 C28 E6N 11 E6N O1 O1 O 0 1 N N N -23.667 119.932 354.385 -0.323 3.717 2.249 O1 E6N 12 E6N N2 N1 N 0 1 N N N -20.841 118.006 349.687 1.264 -2.994 0.702 N2 E6N 13 E6N C3 C12 C 0 1 Y N N -22.257 121.892 354.240 -0.265 6.053 1.804 C3 E6N 14 E6N O4 O2 O -1 1 N N N -28.121 122.925 350.432 -5.534 0.703 1.787 O4 E6N 15 E6N N6 N2 N 0 1 Y N N -25.347 124.003 351.194 -5.645 -0.723 -0.733 N6 E6N 16 E6N C9 C13 C 0 1 Y N N -22.070 116.774 354.771 3.240 2.014 -1.046 C9 E6N 17 E6N C11 C14 C 0 1 Y N N -21.148 115.955 352.688 3.406 -0.374 -0.818 C11 E6N 18 E6N C12 C15 C 0 1 N N N -20.834 116.324 351.270 2.969 -1.629 -0.178 C12 E6N 19 E6N C14 C16 C 0 1 N N N -23.010 119.324 349.815 -0.994 -2.241 1.267 C14 E6N 20 E6N C16 C17 C 0 1 Y N N -23.500 122.920 350.302 -3.922 -2.328 -0.771 C16 E6N 21 E6N C19 C18 C 0 1 Y N N -24.698 125.196 351.460 -6.067 -1.098 -1.982 C19 E6N 22 E6N C23 C19 C 0 1 N N N -20.837 120.505 349.832 -0.565 -3.537 -0.828 C23 E6N 23 E6N C27 C20 C 0 1 N N N -19.709 113.598 348.138 5.921 -3.988 1.919 C27 E6N 24 E6N C29 C21 C 0 1 N N N -21.312 114.119 349.965 5.379 -2.102 0.352 C29 E6N 25 E6N C30 C22 C 0 1 N N S -20.377 115.267 350.301 3.977 -2.679 0.185 C30 E6N 26 E6N C31 C23 C 0 1 Y N N -20.921 114.719 353.292 4.397 -0.398 -1.802 C31 E6N 27 E6N C32 C24 C 0 1 Y N N -21.274 114.498 354.615 4.803 0.777 -2.400 C32 E6N 28 E6N C1 C25 C 0 1 N N N -24.606 120.568 353.509 -1.344 4.009 3.206 C1 E6N 29 E6N C2 C26 C 0 1 Y N N -22.539 120.624 354.741 0.198 4.768 1.562 C2 E6N 30 E6N C4 C27 C 0 1 Y N N -21.112 122.557 354.628 0.266 7.120 1.105 C4 E6N 31 E6N C6 C28 C 0 1 Y N N -20.518 120.716 356.018 1.706 5.624 -0.092 C6 E6N 32 E6N O2 O3 O 0 1 N N N -22.682 117.785 355.473 2.683 3.200 -0.680 O2 E6N 33 E6N N1 N3 N 0 1 N N N -20.972 117.570 350.962 1.712 -1.829 0.074 N1 E6N 34 E6N N3 N4 N 0 1 N N N -22.929 121.825 349.734 -2.839 -2.954 -0.162 N3 E6N 35 E6N C18 C29 C 0 1 Y N N -23.329 125.280 351.117 -5.384 -2.126 -2.660 C18 E6N 36 E6N N4 N5 N 0 1 Y N N -25.547 126.104 352.028 -7.113 -0.349 -2.305 N4 E6N 37 E6N C21 C30 C 0 1 Y N N -26.671 124.177 351.621 -6.471 0.276 -0.315 C21 E6N 38 E6N N5 N6 N 1 1 N N N -27.676 123.195 351.535 -6.397 0.993 0.979 N5 E6N 39 E6N O3 O4 O 0 1 N N N -28.046 122.662 352.568 -7.200 1.873 1.234 O3 E6N 40 E6N N7 N7 N 0 1 Y N N -24.814 122.848 350.623 -4.555 -1.367 -0.140 N7 E6N 41 E6N C22 C31 C 0 1 N N N -21.514 121.759 349.317 -2.040 -3.947 -0.893 C22 E6N 42 E6N O5 O5 O 0 1 N N N -19.571 117.812 347.790 1.751 -4.840 1.859 O5 E6N 43 E6N C25 C32 C 0 1 N N S -20.166 115.820 348.881 3.558 -3.355 1.493 C25 E6N 44 E6N C33 C33 C 0 1 Y N N -21.859 115.512 355.374 4.226 1.983 -2.031 C33 E6N 45 E6N O6 O6 O 0 1 N N N -22.249 115.419 356.683 4.630 3.138 -2.623 O6 E6N 46 E6N C34 C34 C 0 1 N N N -21.950 114.235 357.433 5.644 3.033 -3.624 C34 E6N 47 E6N H1 H1 H 0 1 N N N -19.349 122.497 355.821 1.661 7.740 -0.391 H1 E6N 48 E6N H2 H2 H 0 1 N N N -22.365 118.795 357.245 2.101 2.739 1.248 H2 E6N 49 E6N H3 H3 H 0 1 N N N -20.893 118.169 356.428 0.848 2.536 0.001 H3 E6N 50 E6N H4 H4 H 0 1 N N N -21.923 117.930 352.988 2.064 0.865 0.321 H4 E6N 51 E6N H5 H5 H 0 1 N N N -21.591 119.333 348.240 -0.319 -4.285 1.177 H5 E6N 52 E6N H6 H6 H 0 1 N N N -24.682 120.662 349.841 -2.636 -3.510 1.856 H6 E6N 53 E6N H7 H7 H 0 1 N N N -23.805 120.583 348.275 -3.083 -1.807 1.583 H7 E6N 54 E6N H8 H8 H 0 1 N N N -21.706 124.196 350.268 -3.795 -3.522 -2.566 H8 E6N 55 E6N H9 H9 H 0 1 N N N -27.661 125.882 352.535 -8.167 1.223 -1.283 H9 E6N 56 E6N H10 H10 H 0 1 N N N -18.196 114.893 348.920 4.456 -5.229 0.931 H10 E6N 57 E6N H11 H11 H 0 1 N N N -18.781 115.323 347.277 4.190 -5.034 2.682 H11 E6N 58 E6N H12 H12 H 0 1 N N N -21.629 113.336 348.051 7.353 -2.853 0.785 H12 E6N 59 E6N H13 H13 H 0 1 N N N -20.696 112.285 349.170 6.347 -3.951 -0.187 H13 E6N 60 E6N H14 H14 H 0 1 N N N -22.938 122.358 353.544 -1.033 6.221 2.544 H14 E6N 61 E6N H15 H15 H 0 1 N N N -23.558 118.466 349.399 -0.685 -2.096 2.302 H15 E6N 62 E6N H16 H16 H 0 1 N N N -23.027 119.272 350.914 -0.849 -1.315 0.710 H16 E6N 63 E6N H17 H17 H 0 1 N N N -19.798 120.481 349.473 -0.424 -2.599 -1.365 H17 E6N 64 E6N H18 H18 H 0 1 N N N -20.845 120.515 350.932 0.049 -4.313 -1.284 H18 E6N 65 E6N H19 H19 H 0 1 N N N -19.930 113.453 347.070 5.958 -3.301 2.764 H19 E6N 66 E6N H20 H20 H 0 1 N N N -18.955 112.864 348.459 6.603 -4.819 2.102 H20 E6N 67 E6N H21 H21 H 0 1 N N N -22.303 114.529 349.721 5.387 -1.394 1.180 H21 E6N 68 E6N H22 H22 H 0 1 N N N -21.394 113.460 350.842 5.680 -1.599 -0.567 H22 E6N 69 E6N H23 H23 H 0 1 N N N -19.423 114.850 350.656 3.998 -3.435 -0.600 H23 E6N 70 E6N H24 H24 H 0 1 N N N -20.464 113.923 352.722 4.845 -1.336 -2.094 H24 E6N 71 E6N H25 H25 H 0 1 N N N -21.094 113.531 355.062 5.570 0.757 -3.160 H25 E6N 72 E6N H26 H26 H 0 1 N N N -25.450 119.889 353.320 -0.949 4.687 3.963 H26 E6N 73 E6N H27 H27 H 0 1 N N N -24.977 121.492 353.977 -2.190 4.478 2.703 H27 E6N 74 E6N H28 H28 H 0 1 N N N -24.112 120.812 352.557 -1.671 3.084 3.682 H28 E6N 75 E6N H29 H29 H 0 1 N N N -20.899 123.539 354.231 -0.088 8.122 1.298 H29 E6N 76 E6N H30 H30 H 0 1 N N N -19.836 120.275 356.730 2.472 5.459 -0.835 H30 E6N 77 E6N H31 H31 H 0 1 N N N -22.759 126.180 351.293 -5.696 -2.430 -3.649 H31 E6N 78 E6N H32 H32 H 0 1 N N N -21.465 121.765 348.218 -2.364 -3.982 -1.933 H32 E6N 79 E6N H33 H33 H 0 1 N N N -20.984 122.638 349.712 -2.167 -4.928 -0.435 H33 E6N 80 E6N H34 H34 H 0 1 N N N -21.083 115.541 348.341 3.645 -2.630 2.302 H34 E6N 81 E6N H35 H35 H 0 1 N N N -22.338 114.341 358.457 6.543 2.598 -3.186 H35 E6N 82 E6N H36 H36 H 0 1 N N N -22.422 113.366 356.951 5.290 2.396 -4.435 H36 E6N 83 E6N H37 H37 H 0 1 N N N -20.860 114.088 357.467 5.873 4.024 -4.014 H37 E6N 84 # # 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 E6N O5 C24 DOUB N N 1 E6N C27 C26 SING N N 2 E6N C27 C28 SING N N 3 E6N C26 C25 SING N N 4 E6N C24 C25 SING N N 5 E6N C24 N2 SING N N 6 E6N C28 C29 SING N N 7 E6N C25 C30 SING N N 8 E6N C22 N3 SING N N 9 E6N C22 C23 SING N N 10 E6N C13 N2 SING N N 11 E6N C13 C14 SING N N 12 E6N C13 C23 SING N N 13 E6N C15 N3 SING N N 14 E6N C15 C14 SING N N 15 E6N N2 N1 SING N N 16 E6N N3 C16 SING N N 17 E6N C29 C30 SING N N 18 E6N C30 C12 SING N N 19 E6N C16 C17 SING Y N 20 E6N C16 N7 DOUB Y N 21 E6N O4 N5 SING N N 22 E6N C17 C18 DOUB Y N 23 E6N N7 N6 SING Y N 24 E6N N1 C12 DOUB N N 25 E6N C18 C19 SING Y N 26 E6N N6 C19 SING Y N 27 E6N N6 C21 SING Y N 28 E6N C12 C11 SING N N 29 E6N C19 N4 DOUB Y N 30 E6N N5 C21 SING N N 31 E6N N5 O3 DOUB N N 32 E6N C21 C20 DOUB Y N 33 E6N N4 C20 SING Y N 34 E6N C11 C31 DOUB Y N 35 E6N C11 C10 SING Y N 36 E6N C31 C32 SING Y N 37 E6N C10 C9 DOUB Y N 38 E6N C1 O1 SING N N 39 E6N C3 C4 DOUB Y N 40 E6N C3 C2 SING Y N 41 E6N O1 C2 SING N N 42 E6N C32 C33 DOUB Y N 43 E6N C4 C5 SING Y N 44 E6N C2 C7 DOUB Y N 45 E6N C9 C33 SING Y N 46 E6N C9 O2 SING N N 47 E6N C33 O6 SING N N 48 E6N O2 C8 SING N N 49 E6N C5 C6 DOUB Y N 50 E6N C7 C6 SING Y N 51 E6N C7 C8 SING N N 52 E6N O6 C34 SING N N 53 E6N C5 H1 SING N N 54 E6N C8 H2 SING N N 55 E6N C8 H3 SING N N 56 E6N C10 H4 SING N N 57 E6N C13 H5 SING N N 58 E6N C15 H6 SING N N 59 E6N C15 H7 SING N N 60 E6N C17 H8 SING N N 61 E6N C20 H9 SING N N 62 E6N C26 H10 SING N N 63 E6N C26 H11 SING N N 64 E6N C28 H12 SING N N 65 E6N C28 H13 SING N N 66 E6N C3 H14 SING N N 67 E6N C14 H15 SING N N 68 E6N C14 H16 SING N N 69 E6N C23 H17 SING N N 70 E6N C23 H18 SING N N 71 E6N C27 H19 SING N N 72 E6N C27 H20 SING N N 73 E6N C29 H21 SING N N 74 E6N C29 H22 SING N N 75 E6N C30 H23 SING N N 76 E6N C31 H24 SING N N 77 E6N C32 H25 SING N N 78 E6N C1 H26 SING N N 79 E6N C1 H27 SING N N 80 E6N C1 H28 SING N N 81 E6N C4 H29 SING N N 82 E6N C6 H30 SING N N 83 E6N C18 H31 SING N N 84 E6N C22 H32 SING N N 85 E6N C22 H33 SING N N 86 E6N C25 H34 SING N N 87 E6N C34 H35 SING N N 88 E6N C34 H36 SING N N 89 E6N C34 H37 SING N N 90 # # 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 E6N InChI InChI 1.03 "InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1" E6N InChIKey InChI 1.03 ZKCRNRMMYMOGBM-UIOOFZCWSA-N E6N SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@H]7CCCC[C@H]37" E6N SMILES CACTVS 3.385 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37" E6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]" E6N SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]" # _pdbx_chem_comp_identifier.comp_id E6N _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}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-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 E6N "Create component" 2018-02-20 RCSB E6N "Initial release" 2019-03-20 RCSB ##