data_ECT # _chem_comp.id ECT _chem_comp.name "ECTEINASCIDIN 743" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H43 N3 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms trabectedin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-05-12 _chem_comp.pdbx_modified_date 2026-05-21 _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 761.837 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1EZH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 ECT C1 C1 C 0 1 N N N N N N 29.587 10.155 29.842 8.360 -1.278 -0.026 C1 ECT 1 ECT C2 C2 C 0 1 N N R N N N 28.575 10.999 29.050 8.808 -2.506 -0.853 C2 ECT 2 ECT C3 C3 C 0 1 Y N N N N N 28.756 10.914 27.528 7.640 -3.441 -1.126 C3 ECT 3 ECT C4 C4 C 0 1 Y N N N N N 29.943 11.376 26.934 7.086 -4.232 -0.128 C4 ECT 4 ECT O5 O5 O 0 1 N N N N N N 31.068 11.815 27.580 7.481 -4.273 1.177 O5 ECT 5 ECT C6 C6 C 0 1 N N N N N N 31.870 12.306 26.494 6.558 -5.234 1.723 C6 ECT 6 ECT O7 O7 O 0 1 N N N N N N 31.388 11.802 25.233 5.645 -5.766 0.744 O7 ECT 7 ECT C8 C8 C 0 1 Y N N N N N 30.128 11.367 25.569 6.037 -5.091 -0.371 C8 ECT 8 ECT C9 C9 C 0 1 Y N N N N N 29.130 10.893 24.696 5.483 -5.227 -1.626 C9 ECT 9 ECT C10 C10 C 0 1 N N N N N N 29.335 10.904 23.193 4.354 -6.168 -1.865 C10 ECT 10 ECT C14 C14 C 0 1 Y N N N N N 27.927 10.412 25.261 6.019 -4.454 -2.656 C14 ECT 11 ECT O15 O15 O 0 1 N N N N N N 26.884 9.984 24.448 5.494 -4.573 -3.913 O15 ECT 12 ECT C16 C16 C 0 1 N N N N N N 26.778 8.708 23.931 6.123 -5.548 -4.701 C16 ECT 13 ECT O17 O17 O 0 1 N N N N N N 27.663 7.856 24.005 7.060 -6.256 -4.357 O17 ECT 14 ECT C18 C18 C 0 1 N N N N N N 25.457 8.429 23.244 5.478 -5.601 -6.054 C18 ECT 15 ECT C19 C19 C 0 1 Y N N N N N 27.745 10.423 26.666 7.080 -3.552 -2.413 C19 ECT 16 ECT C20 C20 C 0 1 N N R N N N 26.471 9.878 27.275 7.677 -2.741 -3.542 C20 ECT 17 ECT C21 C21 C 0 1 N N R N N N 26.107 10.760 28.493 9.228 -2.765 -3.308 C21 ECT 18 ECT N22 N22 N 0 1 N N N N N N 27.179 10.745 29.538 9.560 -2.043 -2.058 N22 ECT 19 ECT S S S 0 1 N N N N N N 26.434 8.059 27.506 6.979 -1.031 -3.734 S ECT 20 ECT C23 C23 C 0 1 N N N N N N 28.146 7.476 27.179 5.328 -1.040 -2.926 C23 ECT 21 ECT C24 C24 C 0 1 N N R N N N 28.875 6.791 28.353 5.194 -0.149 -1.645 C24 ECT 22 ECT C25 C25 C 0 1 N N N N N N 28.961 7.801 29.538 6.067 -0.728 -0.512 C25 ECT 23 ECT O26 O26 O 0 1 N N N N N N 28.060 7.867 30.383 5.630 -1.351 0.448 O26 ECT 24 ECT O27 O27 O 0 1 N N N N N N 29.769 8.888 29.241 7.393 -0.510 -0.766 O27 ECT 25 ECT C28 C28 C 0 1 Y N N N N N 30.318 6.349 27.996 3.719 -0.106 -1.194 C28 ECT 26 ECT C29 C29 C 0 1 Y N N N N N 31.179 7.201 27.260 2.957 -1.284 -1.076 C29 ECT 27 ECT C30 C30 C 0 1 Y N N N N N 32.518 6.840 26.976 1.628 -1.246 -0.650 C30 ECT 28 ECT O31 O31 O 0 1 N N N N N N 33.355 7.664 26.256 0.924 -2.408 -0.553 O31 ECT 29 ECT C32 C32 C 0 1 N N N N N N 32.832 8.612 25.340 0.973 -3.093 0.697 C32 ECT 30 ECT C33 C33 C 0 1 Y N N N N N 33.015 5.595 27.456 1.035 -0.031 -0.328 C33 ECT 31 ECT O34 O34 O 0 1 N N N N N N 34.288 5.155 27.222 -0.262 0.021 0.084 O34 ECT 32 ECT C35 C35 C 0 1 Y N N N N N 32.152 4.723 28.152 1.773 1.145 -0.421 C35 ECT 33 ECT C36 C36 C 0 1 Y N N N N N 30.822 5.097 28.428 3.114 1.117 -0.836 C36 ECT 34 ECT C37 C37 C 0 1 N N N N N N 29.928 4.117 29.161 3.870 2.415 -0.940 C37 ECT 35 ECT C38 C38 C 0 1 N N N N N N 28.645 4.736 29.710 5.377 2.204 -0.973 C38 ECT 36 ECT N39 N39 N 0 1 N N N N N N 28.020 5.611 28.691 5.701 1.202 -1.980 N39 ECT 37 ECT C40 C40 C 0 1 N N S N N N 26.844 11.572 30.740 11.012 -1.984 -1.804 C40 ECT 38 ECT O40 O40 O 0 1 N Y N N N N 26.934 13.046 30.628 11.564 -3.219 -1.318 O40 ECT 39 ECT C41 C41 C 0 1 N N S N N N 25.439 11.182 31.252 11.839 -1.571 -3.044 C41 ECT 40 ECT N42 N42 N 0 1 N N N N N N 24.442 11.503 30.191 11.538 -2.543 -4.109 N42 ECT 41 ECT C43 C43 C 0 1 N N N N N N 23.037 11.508 30.684 12.503 -2.529 -5.203 C43 ECT 42 ECT C44 C44 C 0 1 N N R N N N 24.666 10.560 29.062 10.131 -2.371 -4.539 C44 ECT 43 ECT C45 C45 C 0 1 Y N N N N N 24.320 9.142 29.513 9.912 -0.987 -5.113 C45 ECT 44 ECT C46 C46 C 0 1 Y N N N N N 23.504 8.284 28.727 9.101 -0.791 -6.241 C46 ECT 45 ECT O47 O47 O 0 1 N N N N N N 22.958 8.751 27.560 8.500 -1.850 -6.859 O47 ECT 46 ECT C47 C47 C 0 1 Y N N N N N 23.269 6.945 29.150 8.886 0.493 -6.740 C47 ECT 47 ECT O48 O48 O 0 1 N N N N N N 22.477 6.112 28.395 8.079 0.674 -7.825 O48 ECT 48 ECT C49 C49 C 0 1 N N N N N N 23.028 5.613 27.190 8.701 0.636 -9.106 C49 ECT 49 ECT C50 C50 C 0 1 Y N N N N N 23.842 6.489 30.361 9.489 1.589 -6.127 C50 ECT 50 ECT C51 C51 C 0 1 N N N N N N 23.680 5.056 30.836 9.265 2.973 -6.643 C51 ECT 51 ECT C52 C52 C 0 1 Y N N N N N 24.562 7.381 31.177 10.331 1.401 -5.032 C52 ECT 52 ECT C53 C53 C 0 1 Y N N N N N 24.778 8.708 30.769 10.562 0.113 -4.529 C53 ECT 53 ECT C54 C54 C 0 1 N N N N N N 25.411 9.703 31.728 11.594 -0.096 -3.449 C54 ECT 54 ECT H11A 1H1 H 0 0 N N N N N N 29.288 10.043 30.884 7.961 -1.575 0.951 H11A ECT 55 ECT H12A 2H1 H 0 0 N N N N N N 30.542 10.680 29.830 9.208 -0.616 0.178 H12A ECT 56 ECT H2 H2 H 0 1 N N N N N N 28.820 12.033 29.290 9.488 -3.088 -0.217 H2 ECT 57 ECT H61 1H6 H 0 1 N N N N N N 32.917 12.035 26.648 7.130 -6.063 2.156 H61 ECT 58 ECT H62 2H6 H 0 1 N N N N N N 31.808 13.397 26.485 5.979 -4.752 2.519 H62 ECT 59 ECT H11 H11 H 0 1 N N N N N N 30.223 11.478 22.932 4.365 -6.977 -1.123 H11 ECT 60 ECT H12 H12 H 0 1 N N N N N N 29.446 9.880 22.838 3.385 -5.655 -1.803 H12 ECT 61 ECT H13 H13 H 0 1 N N N N N N 28.469 11.360 22.712 4.411 -6.616 -2.866 H13 ECT 62 ECT H181 1H18 H 0 0 N N N N N N 25.288 7.356 23.213 4.421 -5.861 -5.951 H181 ECT 63 ECT H182 2H18 H 0 0 N N N N N N 25.490 8.837 22.235 5.968 -6.370 -6.659 H182 ECT 64 ECT H183 3H18 H 0 0 N N N N N N 24.656 8.910 23.803 5.592 -4.637 -6.557 H183 ECT 65 ECT H20 H20 H 0 1 N N N N N N 25.685 10.115 26.559 7.474 -3.261 -4.487 H20 ECT 66 ECT H21 H21 H 0 1 N N N N N N 26.126 11.784 28.113 9.492 -3.824 -3.133 H21 ECT 67 ECT H231 1H23 H 0 0 N N N N N N 28.103 6.756 26.365 5.010 -2.063 -2.741 H231 ECT 68 ECT H232 2H23 H 0 0 N N N N N N 28.759 8.289 26.815 4.637 -0.659 -3.691 H232 ECT 69 ECT H29 H29 H 0 1 N N N N N N 30.829 8.173 26.959 3.390 -2.256 -1.295 H29 ECT 70 ECT H321 1H32 H 0 0 N N N N N N 32.216 9.346 25.857 1.813 -2.717 1.286 H321 ECT 71 ECT H322 2H32 H 0 0 N N N N N N 33.658 9.138 24.863 1.089 -4.166 0.521 H322 ECT 72 ECT H323 3H32 H 0 0 N N N N N N 32.241 8.102 24.579 0.042 -2.913 1.238 H323 ECT 73 ECT H34 H34 H 0 1 N N N N N N 34.958 5.884 27.186 -0.485 0.918 0.378 H34 ECT 74 ECT H35 H35 H 0 1 N N N N N N 32.550 3.784 28.498 1.297 2.088 -0.165 H35 ECT 75 ECT H371 1H37 H 0 0 N N N N N N 29.658 3.329 28.457 3.544 2.931 -1.853 H371 ECT 76 ECT H372 2H37 H 0 0 N N N N N N 30.481 3.664 29.985 3.624 3.060 -0.088 H372 ECT 77 ECT H381 1H38 H 0 0 N N N N N N 27.951 3.937 29.972 5.874 3.147 -1.226 H381 ECT 78 ECT H382 2H38 H 0 0 N N N N N N 28.883 5.292 30.623 5.755 1.908 0.013 H382 ECT 79 ECT H39 H39 H 0 1 N N N N N N 27.167 6.017 29.071 5.318 1.494 -2.880 H39 ECT 80 ECT H40 H40 H 0 1 N N N N N N 27.566 11.311 31.518 11.197 -1.248 -1.012 H40 ECT 81 ECT H42 H42 H 0 1 N N N N N N 26.721 13.570 31.390 11.384 -3.234 -0.369 H42 ECT 82 ECT H41 H41 H 0 1 N N N N N N 25.213 11.801 32.120 12.896 -1.679 -2.762 H41 ECT 83 ECT H431 1H43 H 0 0 N N N N N N 22.930 12.260 31.463 13.455 -2.117 -4.859 H431 ECT 84 ECT H432 2H43 H 0 0 N N N N N N 22.358 11.774 29.872 12.131 -1.914 -6.028 H432 ECT 85 ECT H433 3H43 H 0 0 N N N N N N 22.729 10.547 31.092 12.672 -3.544 -5.572 H433 ECT 86 ECT H44 H44 H 0 1 N N N N N N 23.973 10.847 28.279 9.932 -3.109 -5.329 H44 ECT 87 ECT H47 H47 H 0 1 N N N N N N 22.046 8.466 27.402 8.208 -2.497 -6.200 H47 ECT 88 ECT H491 1H49 H 0 0 N N N N N N 22.228 5.176 26.594 9.539 1.337 -9.127 H491 ECT 89 ECT H492 2H49 H 0 0 N N N N N N 23.494 6.417 26.619 7.971 0.902 -9.875 H492 ECT 90 ECT H493 3H49 H 0 0 N N N N N N 23.777 4.855 27.415 9.071 -0.375 -9.292 H493 ECT 91 ECT H511 1H51 H 0 0 N N N N N N 24.666 4.627 31.018 8.218 3.101 -6.942 H511 ECT 92 ECT H512 2H51 H 0 0 N N N N N N 23.107 5.050 31.762 9.505 3.724 -5.881 H512 ECT 93 ECT H513 3H51 H 0 0 N N N N N N 23.165 4.450 30.093 9.904 3.181 -7.510 H513 ECT 94 ECT H52 H52 H 0 1 N N N N N N 24.959 7.053 32.127 10.833 2.260 -4.596 H52 ECT 95 ECT H541 1H54 H 0 0 N N N N N N 24.849 9.667 32.663 12.542 0.297 -3.842 H541 ECT 96 ECT H542 2H54 H 0 0 N N N N N N 26.422 9.366 31.965 11.331 0.507 -2.572 H542 ECT 97 # 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 ECT C1 C2 SING N N 1 ECT C1 O27 SING N N 2 ECT C1 H11A SING N N 3 ECT C1 H12A SING N N 4 ECT C2 C3 SING N N 5 ECT C2 N22 SING N N 6 ECT C2 H2 SING N N 7 ECT C3 C4 DOUB Y N 8 ECT C3 C19 SING Y N 9 ECT C4 O5 SING N N 10 ECT C4 C8 SING Y N 11 ECT O5 C6 SING N N 12 ECT C6 O7 SING N N 13 ECT C6 H61 SING N N 14 ECT C6 H62 SING N N 15 ECT O7 C8 SING N N 16 ECT C8 C9 DOUB Y N 17 ECT C9 C10 SING N N 18 ECT C9 C14 SING Y N 19 ECT C10 H11 SING N N 20 ECT C10 H12 SING N N 21 ECT C10 H13 SING N N 22 ECT C14 O15 SING N N 23 ECT C14 C19 DOUB Y N 24 ECT O15 C16 SING N N 25 ECT C16 O17 DOUB N N 26 ECT C16 C18 SING N N 27 ECT C18 H181 SING N N 28 ECT C18 H182 SING N N 29 ECT C18 H183 SING N N 30 ECT C19 C20 SING N N 31 ECT C20 C21 SING N N 32 ECT C20 S SING N N 33 ECT C20 H20 SING N N 34 ECT C21 N22 SING N N 35 ECT C21 C44 SING N N 36 ECT C21 H21 SING N N 37 ECT N22 C40 SING N N 38 ECT S C23 SING N N 39 ECT C23 C24 SING N N 40 ECT C23 H231 SING N N 41 ECT C23 H232 SING N N 42 ECT C24 C25 SING N N 43 ECT C24 C28 SING N N 44 ECT C24 N39 SING N N 45 ECT C25 O26 DOUB N N 46 ECT C25 O27 SING N N 47 ECT C28 C29 DOUB Y N 48 ECT C28 C36 SING Y N 49 ECT C29 C30 SING Y N 50 ECT C29 H29 SING N N 51 ECT C30 O31 SING N N 52 ECT C30 C33 DOUB Y N 53 ECT O31 C32 SING N N 54 ECT C32 H321 SING N N 55 ECT C32 H322 SING N N 56 ECT C32 H323 SING N N 57 ECT C33 O34 SING N N 58 ECT C33 C35 SING Y N 59 ECT O34 H34 SING N N 60 ECT C35 C36 DOUB Y N 61 ECT C35 H35 SING N N 62 ECT C36 C37 SING N N 63 ECT C37 C38 SING N N 64 ECT C37 H371 SING N N 65 ECT C37 H372 SING N N 66 ECT C38 N39 SING N N 67 ECT C38 H381 SING N N 68 ECT C38 H382 SING N N 69 ECT N39 H39 SING N N 70 ECT C40 O40 SING N N 71 ECT C40 C41 SING N N 72 ECT C40 H40 SING N N 73 ECT O40 H42 SING N N 74 ECT C41 N42 SING N N 75 ECT C41 C54 SING N N 76 ECT C41 H41 SING N N 77 ECT N42 C43 SING N N 78 ECT N42 C44 SING N N 79 ECT C43 H431 SING N N 80 ECT C43 H432 SING N N 81 ECT C43 H433 SING N N 82 ECT C44 C45 SING N N 83 ECT C44 H44 SING N N 84 ECT C45 C46 DOUB Y N 85 ECT C45 C53 SING Y N 86 ECT C46 O47 SING N N 87 ECT C46 C47 SING Y N 88 ECT O47 H47 SING N N 89 ECT C47 O48 SING N N 90 ECT C47 C50 DOUB Y N 91 ECT O48 C49 SING N N 92 ECT C49 H491 SING N N 93 ECT C49 H492 SING N N 94 ECT C49 H493 SING N N 95 ECT C50 C51 SING N N 96 ECT C50 C52 SING Y N 97 ECT C51 H511 SING N N 98 ECT C51 H512 SING N N 99 ECT C51 H513 SING N N 100 ECT C52 C53 DOUB Y N 101 ECT C52 H52 SING N N 102 ECT C53 C54 SING N N 103 ECT C54 H541 SING N N 104 ECT C54 H542 SING N N 105 # 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 ECT SMILES ACDLabs 10.04 "O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O)cc6CCN7)C(=O)OC8)C" ECT SMILES_CANONICAL CACTVS 3.341 "COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(C)=O)c48)cc1O" ECT SMILES CACTVS 3.341 "COc1cc2c(CCN[C]23CS[CH]4[CH]5[CH]6N(C)[CH](Cc7cc(C)c(OC)c(O)c67)[CH](O)N5[CH](COC3=O)c8c9OCOc9c(C)c(OC(C)=O)c48)cc1O" ECT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H]([N@]4[C@H]([C@H](C2)[N@@]3C)O)COC(=O)[C@@]8(CS5)c9cc(c(cc9CCN8)O)OC" ECT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(c(c1OC)O)C3C4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)c9cc(c(cc9CCN8)O)OC" ECT InChI InChI 1.03 "InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1" ECT InChIKey InChI 1.03 PKVRCIRHQMSYJX-AIFWHQITSA-N # _pdbx_chem_comp_identifier.comp_id ECT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier ;(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECT "Create component" 2000-05-12 RCSB ECT "Modify descriptor" 2011-06-04 RCSB ECT "Modify synonyms" 2026-05-21 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ECT _pdbx_chem_comp_synonyms.name trabectedin _pdbx_chem_comp_synonyms.provenance AUTHOR _pdbx_chem_comp_synonyms.type "international non-proprietary name" #