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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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 
# 
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 
ECT C1   C1   C 0 1 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 28.575 10.999 29.050 8.808  -2.506 -0.853 C2   ECT 2  
ECT C3   C3   C 0 1 Y 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 29.943 11.376 26.934 7.086  -4.232 -0.128 C4   ECT 4  
ECT O5   O5   O 0 1 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 31.870 12.306 26.494 6.558  -5.234 1.723  C6   ECT 6  
ECT O7   O7   O 0 1 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 30.128 11.367 25.569 6.037  -5.091 -0.371 C8   ECT 8  
ECT C9   C9   C 0 1 Y 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 29.335 10.904 23.193 4.354  -6.168 -1.865 C10  ECT 10 
ECT C14  C14  C 0 1 Y 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 26.884 9.984  24.448 5.494  -4.573 -3.913 O15  ECT 12 
ECT C16  C16  C 0 1 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 27.663 7.856  24.005 7.060  -6.256 -4.357 O17  ECT 14 
ECT C18  C18  C 0 1 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 27.745 10.423 26.666 7.080  -3.552 -2.413 C19  ECT 16 
ECT C20  C20  C 0 1 N N R 26.471 9.878  27.275 7.677  -2.741 -3.542 C20  ECT 17 
ECT C21  C21  C 0 1 N N R 26.107 10.760 28.493 9.228  -2.765 -3.308 C21  ECT 18 
ECT N22  N22  N 0 1 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 26.434 8.059  27.506 6.979  -1.031 -3.734 S    ECT 20 
ECT C23  C23  C 0 1 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 28.875 6.791  28.353 5.194  -0.149 -1.645 C24  ECT 22 
ECT C25  C25  C 0 1 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 28.060 7.867  30.383 5.630  -1.351 0.448  O26  ECT 24 
ECT O27  O27  O 0 1 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 30.318 6.349  27.996 3.719  -0.106 -1.194 C28  ECT 26 
ECT C29  C29  C 0 1 Y 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 32.518 6.840  26.976 1.628  -1.246 -0.650 C30  ECT 28 
ECT O31  O31  O 0 1 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 32.832 8.612  25.340 0.973  -3.093 0.697  C32  ECT 30 
ECT C33  C33  C 0 1 Y 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 34.288 5.155  27.222 -0.262 0.021  0.084  O34  ECT 32 
ECT C35  C35  C 0 1 Y 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 30.822 5.097  28.428 3.114  1.117  -0.836 C36  ECT 34 
ECT C37  C37  C 0 1 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 28.645 4.736  29.710 5.377  2.204  -0.973 C38  ECT 36 
ECT N39  N39  N 0 1 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 26.844 11.572 30.740 11.012 -1.984 -1.804 C40  ECT 38 
ECT O40  O40  O 0 1 N Y 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 25.439 11.182 31.252 11.839 -1.571 -3.044 C41  ECT 40 
ECT N42  N42  N 0 1 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 23.037 11.508 30.684 12.503 -2.529 -5.203 C43  ECT 42 
ECT C44  C44  C 0 1 N N R 24.666 10.560 29.062 10.131 -2.371 -4.539 C44  ECT 43 
ECT C45  C45  C 0 1 Y 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 23.504 8.284  28.727 9.101  -0.791 -6.241 C46  ECT 45 
ECT O47  O47  O 0 1 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 23.269 6.945  29.150 8.886  0.493  -6.740 C47  ECT 47 
ECT O48  O48  O 0 1 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 23.028 5.613  27.190 8.701  0.636  -9.106 C49  ECT 49 
ECT C50  C50  C 0 1 Y 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 23.680 5.056  30.836 9.265  2.973  -6.643 C51  ECT 51 
ECT C52  C52  C 0 1 Y 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 24.778 8.708  30.769 10.562 0.113  -4.529 C53  ECT 53 
ECT C54  C54  C 0 1 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 29.288 10.043 30.884 7.961  -1.575 0.951  H11A ECT 55 
ECT H12A 2H1  H 0 0 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 28.820 12.033 29.290 9.488  -3.088 -0.217 H2   ECT 57 
ECT H61  1H6  H 0 1 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 31.808 13.397 26.485 5.979  -4.752 2.519  H62  ECT 59 
ECT H11  H11  H 0 1 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 29.446 9.880  22.838 3.385  -5.655 -1.803 H12  ECT 61 
ECT H13  H13  H 0 1 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 25.288 7.356  23.213 4.421  -5.861 -5.951 H181 ECT 63 
ECT H182 2H18 H 0 0 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 24.656 8.910  23.803 5.592  -4.637 -6.557 H183 ECT 65 
ECT H20  H20  H 0 1 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 26.126 11.784 28.113 9.492  -3.824 -3.133 H21  ECT 67 
ECT H231 1H23 H 0 0 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 28.759 8.289  26.815 4.637  -0.659 -3.691 H232 ECT 69 
ECT H29  H29  H 0 1 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 32.216 9.346  25.857 1.813  -2.717 1.286  H321 ECT 71 
ECT H322 2H32 H 0 0 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 32.241 8.102  24.579 0.042  -2.913 1.238  H323 ECT 73 
ECT H34  H34  H 0 1 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 32.550 3.784  28.498 1.297  2.088  -0.165 H35  ECT 75 
ECT H371 1H37 H 0 0 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 30.481 3.664  29.985 3.624  3.060  -0.088 H372 ECT 77 
ECT H381 1H38 H 0 0 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 28.883 5.292  30.623 5.755  1.908  0.013  H382 ECT 79 
ECT H39  H39  H 0 1 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 27.566 11.311 31.518 11.197 -1.248 -1.012 H40  ECT 81 
ECT H42  H42  H 0 1 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 25.213 11.801 32.120 12.896 -1.679 -2.762 H41  ECT 83 
ECT H431 1H43 H 0 0 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 22.358 11.774 29.872 12.131 -1.914 -6.028 H432 ECT 85 
ECT H433 3H43 H 0 0 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 23.973 10.847 28.279 9.932  -3.109 -5.329 H44  ECT 87 
ECT H47  H47  H 0 1 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 22.228 5.176  26.594 9.539  1.337  -9.127 H491 ECT 89 
ECT H492 2H49 H 0 0 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 23.777 4.855  27.415 9.071  -0.375 -9.292 H493 ECT 91 
ECT H511 1H51 H 0 0 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 23.107 5.050  31.762 9.505  3.724  -5.881 H512 ECT 93 
ECT H513 3H51 H 0 0 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 24.959 7.053  32.127 10.833 2.260  -4.596 H52  ECT 95 
ECT H541 1H54 H 0 0 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 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 InChI            InChI                1.02b 
;InChI=1/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                1.02b PKVRCIRHQMSYJX-AIFWHQITBM 
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 
# 
_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
;
# 
