data_DKE
# 
_chem_comp.id                                    DKE 
_chem_comp.name                                  FcMaytansine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C59 H64 Cl N6 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-22 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        1132.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DKE 
_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        ? 
_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 
DKE C4   C1  C  0 1 N N S 30.738 -20.264 -46.597 8.272   -4.249 1.201  C4   DKE 1   
DKE C14  C2  C  0 1 N N N 28.785 -24.294 -47.896 6.489   -0.393 3.173  C14  DKE 2   
DKE C6   C3  C  0 1 N N N 32.599 -19.187 -45.258 9.630   -5.941 0.084  C6   DKE 3   
DKE C11  C4  C  0 1 N N N 30.054 -19.900 -49.653 8.477   -4.727 4.826  C11  DKE 4   
DKE C7   C5  C  0 1 N N R 30.635 -21.102 -42.758 10.129  -2.938 -1.900 C7   DKE 5   
DKE C8   C6  C  0 1 N N R 31.009 -21.131 -47.853 8.230   -3.755 2.649  C8   DKE 6   
DKE C10  C7  C  0 1 N N N 29.895 -22.118 -48.110 7.172   -2.686 2.768  C10  DKE 7   
DKE C13  C8  C  0 1 N N N 29.890 -23.368 -47.622 7.515   -1.445 3.089  C13  DKE 8   
DKE C3   C9  C  0 1 N N N 30.647 -21.155 -45.347 9.080   -3.270 0.344  C3   DKE 9   
DKE C16  C10 C  0 1 N N N 28.710 -25.561 -47.445 6.860   0.864  3.387  C16  DKE 10  
DKE C17  C11 C  0 1 N N N 29.774 -26.186 -46.586 8.318   1.196  3.577  C17  DKE 11  
DKE C18  C12 C  0 1 N N N 27.533 -26.437 -47.778 5.833   1.969  3.409  C18  DKE 12  
DKE C19  C13 C  0 1 Y N N 26.824 -26.859 -46.518 6.311   3.083  2.510  C19  DKE 13  
DKE C2   C14 C  0 1 N N S 30.792 -20.300 -44.078 9.237   -3.855 -1.061 C2   DKE 14  
DKE C20  C15 C  0 1 Y N N 26.031 -25.944 -45.829 6.988   2.778  1.344  C20  DKE 15  
DKE C21  C16 C  0 1 Y N N 25.363 -26.310 -44.661 7.443   3.797  0.518  C21  DKE 16  
DKE C22  C17 C  0 1 Y N N 25.488 -27.614 -44.156 7.211   5.123  0.861  C22  DKE 17  
DKE C23  C18 C  0 1 Y N N 26.287 -28.527 -44.850 6.527   5.423  2.029  C23  DKE 18  
DKE C24  C19 C  0 1 Y N N 26.952 -28.158 -46.024 6.078   4.400  2.853  C24  DKE 19  
DKE C26  C20 C  0 1 N N N 27.714 -30.257 -44.022 5.585   6.955  3.585  C26  DKE 20  
DKE C28  C21 C  0 1 N N N 31.035 -20.255 -41.538 10.971  -3.782 -2.859 C28  DKE 21  
DKE C29  C22 C  0 1 N N S 29.299 -21.843 -42.463 9.254   -1.972 -2.703 C29  DKE 22  
DKE C31  C23 C  0 1 N N N 25.106 -24.282 -43.173 8.362   2.194  -0.974 C31  DKE 23  
DKE C32  C24 C  0 1 N N N 23.106 -25.300 -44.266 8.631   4.563  -1.534 C32  DKE 24  
DKE C33  C25 C  0 1 N N N 26.595 -24.332 -42.961 9.148   1.857  -2.215 C33  DKE 25  
DKE C35  C26 C  0 1 N N S 27.322 -23.068 -43.460 8.611   0.563  -2.829 C35  DKE 26  
DKE C38  C27 C  0 1 N N R 28.835 -23.070 -43.137 9.700   -0.510 -2.787 C38  DKE 27  
DKE C39  C28 C  0 1 N N N 29.715 -23.972 -44.021 10.995  -0.117 -2.074 C39  DKE 28  
DKE C41  C29 C  0 1 N N N 26.700 -21.492 -45.134 6.255   0.557  -2.469 C41  DKE 29  
DKE C43  C30 C  0 1 N N N 26.347 -21.244 -46.573 5.012   0.130  -1.732 C43  DKE 30  
DKE C44  C31 C  0 1 N N N 24.885 -20.797 -46.719 3.786   0.775  -2.383 C44  DKE 31  
DKE C45  C32 C  0 1 N N N 24.132 -21.557 -47.831 2.524   0.341  -1.635 C45  DKE 32  
DKE C46  C33 C  0 1 N N N 23.044 -22.510 -47.300 1.299   0.986  -2.286 C46  DKE 33  
DKE C47  C34 C  0 1 Y N N 23.213 -23.921 -47.804 0.056   0.559  -1.549 C47  DKE 34  
DKE C48  C35 C  0 1 Y N N 22.472 -24.995 -47.432 -0.879  1.370  -0.999 C48  DKE 35  
DKE C52  C36 C  0 1 N N N 22.529 -27.440 -48.099 -3.013  0.986  0.264  C52  DKE 36  
DKE C53  C37 C  0 1 N N N 22.485 -27.938 -46.643 -4.242  0.340  -0.379 C53  DKE 37  
DKE C54  C38 C  0 1 N N N 23.513 -29.054 -46.378 -5.502  0.790  0.363  C54  DKE 38  
DKE C56  C39 C  0 1 N N N 23.770 -31.511 -47.007 -7.908  0.426  0.239  C56  DKE 39  
DKE C58  C40 C  0 1 Y N N 23.944 -32.155 -45.700 -9.095  -0.197 -0.382 C58  DKE 40  
DKE C59  C41 C  0 1 Y N N 24.602 -33.384 -45.591 -8.932  -1.052 -1.483 C59  DKE 41  
DKE C60  C42 C  0 1 Y N N 24.759 -33.971 -44.346 -10.002 -1.645 -2.083 C60  DKE 42  
DKE C61  C43 C  0 1 Y N N 24.277 -33.376 -43.167 -11.298 -1.409 -1.606 C61  DKE 43  
DKE C62  C44 C  0 1 Y N N 23.599 -32.116 -43.257 -11.484 -0.519 -0.456 C62  DKE 44  
DKE C63  C45 C  0 1 Y N N 23.465 -31.553 -44.538 -10.356 0.067  0.134  C63  DKE 45  
DKE C64  C46 C  0 1 N N N 23.029 -31.329 -42.144 -12.821 -0.250 0.068  C64  DKE 46  
DKE C65  C47 C  0 1 Y N N 23.856 -30.898 -41.020 -13.546 -1.244 0.871  C65  DKE 47  
DKE C66  C48 C  0 1 Y N N 23.294 -30.140 -39.968 -14.832 -0.915 1.344  C66  DKE 48  
DKE C68  C49 C  0 1 N N N 21.131 -30.170 -41.047 -14.767 1.231  0.343  C68  DKE 49  
DKE C69  C50 C  0 1 N N N 21.684 -30.949 -42.137 -13.503 1.033  -0.178 C69  DKE 50  
DKE C70  C51 C  0 1 N N N 19.818 -29.782 -40.996 -15.395 2.358  0.133  C70  DKE 51  
DKE C71  C52 C  0 1 N N N 18.914 -30.142 -42.049 -14.748 3.454  -0.672 C71  DKE 52  
DKE C72  C53 C  0 1 N N N 19.433 -30.917 -43.150 -13.458 3.254  -1.198 C72  DKE 53  
DKE C73  C54 C  0 1 N N N 20.739 -31.295 -43.182 -12.835 2.066  -0.966 C73  DKE 54  
DKE C74  C55 C  0 1 Y N N 25.235 -31.205 -40.914 -12.982 -2.489 1.163  C74  DKE 55  
DKE C75  C56 C  0 1 Y N N 25.997 -30.798 -39.831 -13.683 -3.392 1.913  C75  DKE 56  
DKE C76  C57 C  0 1 Y N N 25.396 -30.048 -38.813 -14.955 -3.076 2.384  C76  DKE 57  
DKE C77  C58 C  0 1 Y N N 24.047 -29.714 -38.872 -15.527 -1.844 2.103  C77  DKE 58  
DKE C80  C59 C  0 1 N N N 24.537 -34.150 -41.939 -12.453 -2.044 -2.248 C80  DKE 59  
DKE N30  N1  N  0 1 N N N 24.566 -25.286 -44.017 8.144   3.493  -0.659 N30  DKE 60  
DKE N49  N2  N  0 1 Y N N 23.008 -26.046 -48.167 -1.807  0.555  -0.447 N49  DKE 61  
DKE N5   N3  N  0 1 N N N 31.842 -19.295 -46.416 8.901   -5.569 1.146  N5   DKE 62  
DKE N50  N4  N  0 1 Y N N 24.018 -25.590 -48.933 -1.448  -0.664 -0.654 N50  DKE 63  
DKE N51  N5  N  0 1 Y N N 24.146 -24.292 -48.715 -0.345  -0.696 -1.314 N51  DKE 64  
DKE N55  N6  N  0 1 N N N 23.099 -30.301 -47.047 -6.679  0.172  -0.252 N55  DKE 65  
DKE O1   O1  O  0 1 N N N 32.107 -19.733 -44.108 9.833   -5.170 -0.986 O1   DKE 66  
DKE O12  O2  O  0 1 N N N 33.698 -18.615 -45.246 10.136  -7.046 0.097  O12  DKE 67  
DKE O15  O3  O  0 1 N N N 29.523 -19.531 -46.757 6.940   -4.336 0.691  O15  DKE 68  
DKE O25  O4  O  0 1 N N N 26.397 -29.811 -44.343 6.296   6.719  2.368  O25  DKE 69  
DKE O34  O5  O  0 1 N N N 24.382 -23.435 -42.648 7.929   1.311  -0.264 O34  DKE 70  
DKE O36  O6  O  0 1 N N N 27.010 -22.771 -44.822 7.457   0.111  -2.072 O36  DKE 71  
DKE O40  O7  O  0 1 N N N 29.246 -23.030 -41.751 9.799   -1.408 -3.896 O40  DKE 72  
DKE O42  O8  O  0 1 N N N 26.716 -20.619 -44.271 6.170   1.300  -3.418 O42  DKE 73  
DKE O57  O9  O  0 1 N N N 24.177 -32.009 -48.074 -8.040  1.168  1.193  O57  DKE 74  
DKE O67  O10 O  0 1 N N N 21.946 -29.781 -39.984 -15.380 0.284  1.063  O67  DKE 75  
DKE O78  O11 O  0 1 N N N 17.705 -29.797 -42.025 -15.334 4.501  -0.866 O78  DKE 76  
DKE O79  O12 O  0 1 N N N 26.152 -29.640 -37.747 -15.641 -3.982 3.127  O79  DKE 77  
DKE O81  O13 O  0 1 N N N 25.200 -35.321 -42.097 -13.575 -1.834 -1.827 O81  DKE 78  
DKE O82  O14 O  0 1 N N N 24.219 -33.855 -40.781 -12.271 -2.862 -3.306 O82  DKE 79  
DKE O9   O15 O  0 1 N N N 31.259 -20.317 -49.007 7.914   -4.844 3.518  O9   DKE 80  
DKE CL27 CL1 CL 0 0 N N N 24.666 -28.112 -42.685 7.776   6.400  -0.170 CL27 DKE 81  
DKE H1   H1  H  0 1 N N N 27.970 -23.932 -48.505 5.445   -0.644 3.067  H1   DKE 82  
DKE H2   H2  H  0 1 N N N 30.302 -19.281 -50.528 9.563   -4.680 4.751  H2   DKE 83  
DKE H3   H3  H  0 1 N N N 29.487 -20.785 -49.978 8.106   -3.818 5.301  H3   DKE 84  
DKE H4   H4  H  0 1 N N N 29.445 -19.313 -48.950 8.190   -5.592 5.424  H4   DKE 85  
DKE H5   H5  H  0 1 N N N 31.393 -21.897 -42.816 10.787  -2.370 -1.241 H5   DKE 86  
DKE H6   H6  H  0 1 N N N 31.917 -21.715 -47.644 9.200   -3.340 2.921  H6   DKE 87  
DKE H7   H7  H  0 1 N N N 29.060 -21.802 -48.717 6.136   -2.934 2.591  H7   DKE 88  
DKE H8   H8  H  0 1 N N N 30.718 -23.700 -47.014 8.548   -1.205 3.296  H8   DKE 89  
DKE H9   H9  H  0 1 N N N 29.672 -21.664 -45.333 8.555   -2.316 0.286  H9   DKE 90  
DKE H10  H10 H  0 1 N N N 31.452 -21.904 -45.375 10.063  -3.119 0.789  H10  DKE 91  
DKE H11  H11 H  0 1 N N N 29.491 -27.221 -46.346 8.864   0.972  2.661  H11  DKE 92  
DKE H12  H12 H  0 1 N N N 30.731 -26.184 -47.128 8.422   2.255  3.812  H12  DKE 93  
DKE H13  H13 H  0 1 N N N 29.879 -25.609 -45.655 8.722   0.600  4.396  H13  DKE 94  
DKE H14  H14 H  0 1 N N N 26.834 -25.878 -48.418 4.878   1.589  3.046  H14  DKE 95  
DKE H15  H15 H  0 1 N N N 27.886 -27.331 -48.313 5.719   2.343  4.427  H15  DKE 96  
DKE H16  H16 H  0 1 N N N 30.033 -19.504 -44.098 8.255   -3.928 -1.531 H16  DKE 97  
DKE H17  H17 H  0 1 N N N 25.932 -24.936 -46.205 7.163   1.747  1.076  H17  DKE 98  
DKE H18  H18 H  0 1 N N N 27.564 -28.878 -46.548 5.545   4.634  3.763  H18  DKE 99  
DKE H19  H19 H  0 1 N N N 27.669 -31.284 -43.631 5.469   8.028  3.736  H19  DKE 100 
DKE H20  H20 H  0 1 N N N 28.339 -30.236 -44.927 4.602   6.488  3.528  H20  DKE 101 
DKE H21  H21 H  0 1 N N N 28.150 -29.594 -43.260 6.142   6.529  4.419  H21  DKE 102 
DKE H22  H22 H  0 1 N N N 30.913 -20.851 -40.621 11.606  -3.128 -3.456 H22  DKE 103 
DKE H23  H23 H  0 1 N N N 32.086 -19.945 -41.636 11.594  -4.469 -2.286 H23  DKE 104 
DKE H24  H24 H  0 1 N N N 30.393 -19.364 -41.484 10.313  -4.349 -3.516 H24  DKE 105 
DKE H25  H25 H  0 1 N N N 28.483 -21.139 -42.241 8.183   -2.176 -2.681 H25  DKE 106 
DKE H26  H26 H  0 1 N N N 22.632 -24.472 -43.718 9.304   5.212  -0.973 H26  DKE 107 
DKE H27  H27 H  0 1 N N N 22.917 -25.182 -45.343 9.167   4.127  -2.377 H27  DKE 108 
DKE H28  H28 H  0 1 N N N 22.685 -26.256 -43.922 7.786   5.145  -1.901 H28  DKE 109 
DKE H29  H29 H  0 1 N N N 26.996 -25.202 -43.501 9.050   2.668  -2.937 H29  DKE 110 
DKE H30  H30 H  0 1 N N N 26.791 -24.446 -41.885 10.198  1.727  -1.956 H30  DKE 111 
DKE H31  H31 H  0 1 N N N 26.905 -22.244 -42.862 8.319   0.744  -3.863 H31  DKE 112 
DKE H32  H32 H  0 1 N N N 30.764 -23.891 -43.699 10.768  0.184  -1.051 H32  DKE 113 
DKE H33  H33 H  0 1 N N N 29.382 -25.016 -43.926 11.674  -0.969 -2.059 H33  DKE 114 
DKE H34  H34 H  0 1 N N N 29.628 -23.654 -45.070 11.463  0.713  -2.602 H34  DKE 115 
DKE H35  H35 H  0 1 N N N 26.497 -22.172 -47.144 4.918   -0.955 -1.776 H35  DKE 116 
DKE H36  H36 H  0 1 N N N 27.004 -20.458 -46.973 5.080   0.447  -0.692 H36  DKE 117 
DKE H37  H37 H  0 1 N N N 24.868 -19.723 -46.955 3.880   1.860  -2.339 H37  DKE 118 
DKE H38  H38 H  0 1 N N N 24.368 -20.970 -45.764 3.719   0.458  -3.424 H38  DKE 119 
DKE H39  H39 H  0 1 N N N 24.862 -22.148 -48.404 2.430   -0.744 -1.679 H39  DKE 120 
DKE H40  H40 H  0 1 N N N 23.655 -20.820 -48.494 2.592   0.658  -0.594 H40  DKE 121 
DKE H41  H41 H  0 1 N N N 23.091 -22.520 -46.201 1.393   2.071  -2.242 H41  DKE 122 
DKE H42  H42 H  0 1 N N N 22.061 -22.136 -47.622 1.231   0.669  -3.326 H42  DKE 123 
DKE H43  H43 H  0 1 N N N 21.654 -25.026 -46.727 -0.882  2.450  -1.001 H43  DKE 124 
DKE H44  H44 H  0 1 N N N 21.518 -27.494 -48.528 -3.101  2.071  0.207  H44  DKE 125 
DKE H45  H45 H  0 1 N N N 23.208 -28.082 -48.679 -2.948  0.681  1.309  H45  DKE 126 
DKE H46  H46 H  0 1 N N N 22.700 -27.092 -45.973 -4.308  0.645  -1.424 H46  DKE 127 
DKE H47  H47 H  0 1 N N N 21.478 -28.327 -46.432 -4.155  -0.745 -0.322 H47  DKE 128 
DKE H48  H48 H  0 1 N N N 23.586 -29.230 -45.295 -5.437  0.486  1.408  H48  DKE 129 
DKE H49  H49 H  0 1 N N N 24.494 -28.743 -46.766 -5.590  1.875  0.306  H49  DKE 130 
DKE H50  H50 H  0 1 N N N 24.986 -33.874 -46.474 -7.939  -1.243 -1.862 H50  DKE 131 
DKE H51  H51 H  0 1 N N N 25.270 -34.920 -44.279 -9.851  -2.298 -2.929 H51  DKE 132 
DKE H52  H52 H  0 1 N N N 22.963 -30.601 -44.627 -10.467 0.723  0.985  H52  DKE 133 
DKE H53  H53 H  0 1 N N N 19.815 -28.683 -40.939 -16.339 2.115  -0.354 H53  DKE 134 
DKE H54  H54 H  0 1 N N N 19.402 -30.198 -40.067 -15.641 2.777  1.108  H54  DKE 135 
DKE H55  H55 H  0 1 N N N 18.776 -31.200 -43.959 -12.975 4.026  -1.779 H55  DKE 136 
DKE H56  H56 H  0 1 N N N 21.088 -31.878 -44.022 -11.846 1.888  -1.363 H56  DKE 137 
DKE H57  H57 H  0 1 N N N 25.707 -31.774 -41.702 -11.996 -2.737 0.799  H57  DKE 138 
DKE H58  H58 H  0 1 N N N 27.044 -31.057 -39.773 -13.250 -4.355 2.140  H58  DKE 139 
DKE H59  H59 H  0 1 N N N 23.590 -29.135 -38.083 -16.514 -1.610 2.474  H59  DKE 140 
DKE H60  H60 H  0 1 N N N 32.056 -18.680 -47.175 8.789   -6.183 1.888  H60  DKE 141 
DKE H61  H61 H  0 1 N N N 22.253 -30.270 -47.580 -6.574  -0.420 -1.014 H61  DKE 142 
DKE H62  H62 H  0 1 N N N 29.367 -19.004 -45.983 6.370   -4.945 1.180  H62  DKE 143 
DKE H63  H63 H  0 1 N N N 25.609 -29.145 -37.144 -15.484 -3.911 4.078  H63  DKE 144 
DKE H64  H64 H  0 1 N N N 24.513 -34.537 -40.188 -13.091 -3.233 -3.661 H64  DKE 145 
# 
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 
DKE C11 O9   SING N N 1   
DKE O9  C8   SING N N 2   
DKE N50 N51  DOUB Y N 3   
DKE N50 N49  SING Y N 4   
DKE N51 C47  SING Y N 5   
DKE N49 C52  SING N N 6   
DKE N49 C48  SING Y N 7   
DKE C10 C8   SING N N 8   
DKE C10 C13  DOUB N E 9   
DKE C52 C53  SING N N 10  
DKE O57 C56  DOUB N N 11  
DKE C14 C13  SING N N 12  
DKE C14 C16  DOUB N E 13  
DKE C8  C4   SING N N 14  
DKE C45 C46  SING N N 15  
DKE C45 C44  SING N N 16  
DKE C47 C48  DOUB Y N 17  
DKE C47 C46  SING N N 18  
DKE C18 C16  SING N N 19  
DKE C18 C19  SING N N 20  
DKE C16 C17  SING N N 21  
DKE N55 C56  SING N N 22  
DKE N55 C54  SING N N 23  
DKE C56 C58  SING N N 24  
DKE O15 C4   SING N N 25  
DKE C44 C43  SING N N 26  
DKE C53 C54  SING N N 27  
DKE C4  N5   SING N N 28  
DKE C4  C3   SING N N 29  
DKE C43 C41  SING N N 30  
DKE C19 C24  DOUB Y N 31  
DKE C19 C20  SING Y N 32  
DKE N5  C6   SING N N 33  
DKE C24 C23  SING Y N 34  
DKE C20 C21  DOUB Y N 35  
DKE C58 C59  DOUB Y N 36  
DKE C58 C63  SING Y N 37  
DKE C59 C60  SING Y N 38  
DKE C3  C2   SING N N 39  
DKE C6  O12  DOUB N N 40  
DKE C6  O1   SING N N 41  
DKE C41 O36  SING N N 42  
DKE C41 O42  DOUB N N 43  
DKE C23 O25  SING N N 44  
DKE C23 C22  DOUB Y N 45  
DKE O36 C35  SING N N 46  
DKE C21 C22  SING Y N 47  
DKE C21 N30  SING N N 48  
DKE C63 C62  DOUB Y N 49  
DKE C60 C61  DOUB Y N 50  
DKE O25 C26  SING N N 51  
DKE C32 N30  SING N N 52  
DKE C22 CL27 SING N N 53  
DKE O1  C2   SING N N 54  
DKE C2  C7   SING N N 55  
DKE C39 C38  SING N N 56  
DKE N30 C31  SING N N 57  
DKE C35 C38  SING N N 58  
DKE C35 C33  SING N N 59  
DKE C62 C61  SING Y N 60  
DKE C62 C64  SING N N 61  
DKE C73 C72  DOUB N N 62  
DKE C73 C69  SING N N 63  
DKE C31 C33  SING N N 64  
DKE C31 O34  DOUB N N 65  
DKE C61 C80  SING N N 66  
DKE C72 C71  SING N N 67  
DKE C38 C29  SING N N 68  
DKE C38 O40  SING N N 69  
DKE C7  C29  SING N N 70  
DKE C7  C28  SING N N 71  
DKE C29 O40  SING N N 72  
DKE C64 C69  DOUB N N 73  
DKE C64 C65  SING N N 74  
DKE C69 C68  SING N N 75  
DKE O81 C80  DOUB N N 76  
DKE C71 O78  DOUB N N 77  
DKE C71 C70  SING N N 78  
DKE C80 O82  SING N N 79  
DKE C68 C70  DOUB N N 80  
DKE C68 O67  SING N N 81  
DKE C65 C74  DOUB Y N 82  
DKE C65 C66  SING Y N 83  
DKE C74 C75  SING Y N 84  
DKE O67 C66  SING N N 85  
DKE C66 C77  DOUB Y N 86  
DKE C75 C76  DOUB Y N 87  
DKE C77 C76  SING Y N 88  
DKE C76 O79  SING N N 89  
DKE C14 H1   SING N N 90  
DKE C11 H2   SING N N 91  
DKE C11 H3   SING N N 92  
DKE C11 H4   SING N N 93  
DKE C7  H5   SING N N 94  
DKE C8  H6   SING N N 95  
DKE C10 H7   SING N N 96  
DKE C13 H8   SING N N 97  
DKE C3  H9   SING N N 98  
DKE C3  H10  SING N N 99  
DKE C17 H11  SING N N 100 
DKE C17 H12  SING N N 101 
DKE C17 H13  SING N N 102 
DKE C18 H14  SING N N 103 
DKE C18 H15  SING N N 104 
DKE C2  H16  SING N N 105 
DKE C20 H17  SING N N 106 
DKE C24 H18  SING N N 107 
DKE C26 H19  SING N N 108 
DKE C26 H20  SING N N 109 
DKE C26 H21  SING N N 110 
DKE C28 H22  SING N N 111 
DKE C28 H23  SING N N 112 
DKE C28 H24  SING N N 113 
DKE C29 H25  SING N N 114 
DKE C32 H26  SING N N 115 
DKE C32 H27  SING N N 116 
DKE C32 H28  SING N N 117 
DKE C33 H29  SING N N 118 
DKE C33 H30  SING N N 119 
DKE C35 H31  SING N N 120 
DKE C39 H32  SING N N 121 
DKE C39 H33  SING N N 122 
DKE C39 H34  SING N N 123 
DKE C43 H35  SING N N 124 
DKE C43 H36  SING N N 125 
DKE C44 H37  SING N N 126 
DKE C44 H38  SING N N 127 
DKE C45 H39  SING N N 128 
DKE C45 H40  SING N N 129 
DKE C46 H41  SING N N 130 
DKE C46 H42  SING N N 131 
DKE C48 H43  SING N N 132 
DKE C52 H44  SING N N 133 
DKE C52 H45  SING N N 134 
DKE C53 H46  SING N N 135 
DKE C53 H47  SING N N 136 
DKE C54 H48  SING N N 137 
DKE C54 H49  SING N N 138 
DKE C59 H50  SING N N 139 
DKE C60 H51  SING N N 140 
DKE C63 H52  SING N N 141 
DKE C70 H53  SING N N 142 
DKE C70 H54  SING N N 143 
DKE C72 H55  SING N N 144 
DKE C73 H56  SING N N 145 
DKE C74 H57  SING N N 146 
DKE C75 H58  SING N N 147 
DKE C77 H59  SING N N 148 
DKE N5  H60  SING N N 149 
DKE N55 H61  SING N N 150 
DKE O15 H62  SING N N 151 
DKE O79 H63  SING N N 152 
DKE O82 H64  SING N N 153 
# 
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 
DKE InChI            InChI                1.06  "InChI=1S/C59H64ClN6O15/c1-32-11-9-13-48(77-6)59(75)30-47(79-57(74)62-59)33(2)54-58(3,81-54)49(29-50(69)65(4)43-24-34(23-32)25-46(76-5)53(43)60)80-51(70)14-8-7-12-36-31-66(64-63-36)22-10-21-61-55(71)35-15-18-39(56(72)73)42(26-35)52-40-19-16-37(67)27-44(40)78-45-28-38(68)17-20-41(45)52/h9,11,13,15-20,24-27,31,33,47-49,54,67,75H,7-8,10,12,14,21-23,28-30H2,1-6H3,(H,61,71)(H,62,74)(H,72,73)/b13-9+,32-11+/t33-,47+,48-,49+,54+,58+,59+/m1/s1" 
DKE InChIKey         InChI                1.06  LVWXDJZBXJLTEF-IMIZWMKXSA-N                                                                                                                                                                                                                                                                                                                                                                                                                             
DKE SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9"                                                                                                                                                                                                                                                             
DKE SMILES           CACTVS               3.385 "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9"                                                                                                                                                                                                                                                                          
DKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)CCCCc5cn(nn5)CCCNC(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O)C(=O)O)C)\C)OC)(NC(=O)O2)O"                                                                                                                                                                                                                                                         
DKE SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCc5cn(nn5)CCCNC(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O)C(=O)O)C)C)OC)(NC(=O)O2)O"                                                                                                                                                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DKE "Create component"  2018-01-22 EBI  
DKE "Initial release"   2018-05-30 RCSB 
DKE "Modify descriptor" 2022-08-22 RCSB 
# 
