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 #