data_LFE # _chem_comp.id LFE _chem_comp.name "~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H70 Cl N9 O11 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-12 _chem_comp.pdbx_modified_date 2019-11-29 _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 1120.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFE _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 6SIS _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 LFE C10 C1 C 0 1 N N S 69.848 114.122 20.618 -3.625 -1.290 4.081 C10 LFE 1 LFE C13 C2 C 0 1 N N N 66.552 112.735 21.532 -1.489 1.660 3.930 C13 LFE 2 LFE C17 C3 C 0 1 N N N 64.676 110.001 18.530 2.337 3.668 1.794 C17 LFE 3 LFE C21 C4 C 0 1 N N N 72.178 112.861 19.043 -2.352 -4.720 4.254 C21 LFE 4 LFE C22 C5 C 0 1 N N N 73.571 113.115 18.385 -1.879 -5.378 2.956 C22 LFE 5 LFE C24 C6 C 0 1 N N N 75.930 112.488 18.866 -0.352 -7.026 2.124 C24 LFE 6 LFE C28 C7 C 0 1 N N N 76.054 109.646 15.619 3.972 -6.230 0.219 C28 LFE 7 LFE C01 C8 C 0 1 N N N 71.467 123.212 15.863 -3.542 1.506 -5.307 C01 LFE 8 LFE C02 C9 C 0 1 Y N N 71.127 122.031 16.808 -3.539 0.710 -4.027 C02 LFE 9 LFE N03 N1 N 0 1 Y N N 70.877 122.147 18.149 -2.864 -0.390 -3.788 N03 LFE 10 LFE N04 N2 N 0 1 Y N N 70.605 120.850 18.680 -3.080 -0.784 -2.578 N04 LFE 11 LFE C05 C10 C 0 1 Y N N 70.695 119.999 17.672 -3.877 0.049 -1.982 C05 LFE 12 LFE C06 C11 C 0 1 N N S 70.486 118.363 17.699 -4.371 0.081 -0.571 C06 LFE 13 LFE C07 C12 C 0 1 N N N 70.379 117.843 19.154 -3.475 -0.815 0.285 C07 LFE 14 LFE C08 C13 C 0 1 N N N 69.956 116.292 19.237 -3.883 -0.699 1.731 C08 LFE 15 LFE N09 N3 N 0 1 N N N 70.214 115.518 20.503 -3.228 -1.404 2.675 N09 LFE 16 LFE C11 C14 C 0 1 N N N 68.666 113.978 21.649 -2.927 -0.084 4.713 C11 LFE 17 LFE O12 O1 O 0 1 N N N 67.434 113.673 20.894 -2.676 0.896 3.702 O12 LFE 18 LFE C14 C15 C 0 1 N N N 67.064 111.247 21.201 -1.031 2.299 2.618 C14 LFE 19 LFE O15 O2 O 0 1 N N N 66.530 110.856 19.921 0.326 2.728 2.752 O15 LFE 20 LFE C16 C16 C 0 1 N N N 65.203 110.209 19.993 0.898 3.217 1.536 C16 LFE 21 LFE O18 O3 O 0 1 N N N 65.743 109.437 17.726 3.217 2.977 0.910 O18 LFE 22 LFE C19 C17 C 0 1 N N N 71.037 113.312 21.098 -3.217 -2.560 4.831 C19 LFE 23 LFE O20 O4 O 0 1 N N N 72.138 113.580 20.268 -3.278 -3.676 3.941 O20 LFE 24 LFE O23 O5 O 0 1 N N N 74.522 112.105 18.914 -0.985 -6.448 3.265 O23 LFE 25 LFE C25 C18 C 0 1 N N N 76.434 112.408 17.341 1.145 -7.188 2.401 C25 LFE 26 LFE O26 O6 O 0 1 N N N 77.176 111.186 17.154 1.885 -6.843 1.228 O26 LFE 27 LFE C27 C19 C 0 1 N N N 77.172 110.697 15.772 3.299 -6.827 1.427 C27 LFE 28 LFE N29 N4 N 0 1 N N N 75.121 109.385 16.720 5.105 -5.498 0.384 N29 LFE 29 LFE C30 C20 C 0 1 N N S 74.080 108.401 16.598 5.746 -4.983 -0.845 C30 LFE 30 LFE C31 C21 C 0 1 N N N 73.658 107.841 18.018 4.749 -5.028 -2.005 C31 LFE 31 LFE C32 C22 C 0 1 N N N 72.720 106.632 17.833 5.309 -4.238 -3.190 C32 LFE 32 LFE C33 C23 C 0 1 N N N 72.921 108.904 18.883 4.519 -6.481 -2.425 C33 LFE 33 LFE C34 C24 C 0 1 N N N 74.948 107.357 18.786 3.422 -4.409 -1.561 C34 LFE 34 LFE C35 C25 C 0 1 N N N 72.853 108.990 15.882 6.168 -3.559 -0.591 C35 LFE 35 LFE N36 N5 N 0 1 N N N 72.128 108.233 14.866 7.051 -2.945 -1.400 N36 LFE 36 LFE C37 C26 C 0 1 N N N 72.396 107.003 14.412 7.748 -3.549 -2.536 C37 LFE 37 LFE C38 C27 C 0 1 N N R 71.613 106.857 13.076 8.222 -2.408 -3.448 C38 LFE 38 LFE O39 O7 O 0 1 N N N 72.371 107.255 12.026 9.592 -2.601 -3.807 O39 LFE 39 LFE C40 C28 C 0 1 N N N 70.411 107.788 13.242 8.067 -1.119 -2.625 C40 LFE 40 LFE C41 C29 C 0 1 N N S 70.828 108.768 14.072 7.457 -1.541 -1.283 C41 LFE 41 LFE C42 C30 C 0 1 N N N 69.699 109.107 15.081 6.254 -0.696 -0.966 C42 LFE 42 LFE N43 N6 N 0 1 N N N 68.790 110.214 14.791 6.378 0.610 -0.607 N43 LFE 43 LFE C44 C31 C 0 1 N N N 67.666 110.574 15.744 5.124 1.329 -0.315 C44 LFE 44 LFE C45 C32 C 0 1 Y N N 66.383 109.860 15.329 5.422 2.756 0.059 C45 LFE 45 LFE C46 C33 C 0 1 Y N N 65.466 109.319 16.315 4.432 3.525 0.661 C46 LFE 46 LFE C47 C34 C 0 1 Y N N 64.308 108.670 15.887 4.690 4.844 1.001 C47 LFE 47 LFE C48 C35 C 0 1 Y N N 64.028 108.545 14.519 5.944 5.395 0.743 C48 LFE 48 LFE C49 C36 C 0 1 Y N N 62.744 107.831 14.057 6.224 6.803 1.099 C49 LFE 49 LFE C50 C37 C 0 1 Y N N 61.412 108.237 14.400 5.447 7.868 0.804 C50 LFE 50 LFE C51 C38 C 0 1 N N N 61.058 109.453 15.290 4.149 7.749 0.047 C51 LFE 51 LFE N52 N7 N 0 1 Y N N 60.435 107.330 13.782 5.920 9.016 1.235 N52 LFE 52 LFE C53 C39 C 0 1 Y N N 61.085 106.332 13.038 7.042 8.993 1.872 C53 LFE 53 LFE S54 S1 S 0 1 Y N N 62.701 106.534 13.124 7.626 7.390 1.991 S54 LFE 54 LFE C55 C40 C 0 1 Y N N 64.923 109.076 13.557 6.936 4.613 0.147 C55 LFE 55 LFE C56 C41 C 0 1 Y N N 66.090 109.725 13.971 6.666 3.301 -0.191 C56 LFE 56 LFE O57 O8 O 0 1 N N N 69.576 108.461 16.081 5.148 -1.190 -1.033 O57 LFE 57 LFE O58 O9 O 0 1 N N N 72.477 110.077 16.163 5.705 -2.958 0.355 O58 LFE 58 LFE O59 O10 O 0 1 N N N 75.968 109.062 14.605 3.507 -6.400 -0.888 O59 LFE 59 LFE O60 O11 O 0 1 N N N 69.445 115.761 18.295 -4.800 0.030 2.046 O60 LFE 60 LFE N61 N8 N 0 1 N N N 71.552 117.699 17.078 -5.772 -0.380 -0.439 N61 LFE 61 LFE C62 C42 C 0 1 N N S 72.382 118.158 16.048 -6.576 0.169 -1.548 C62 LFE 62 LFE C63 C43 C 0 1 Y N N 73.746 117.472 15.808 -8.034 0.056 -1.183 C63 LFE 63 LFE C64 C44 C 0 1 Y N N 73.926 116.102 16.156 -9.004 0.197 -2.158 C64 LFE 64 LFE C65 C45 C 0 1 Y N N 75.159 115.488 15.935 -10.341 0.093 -1.824 C65 LFE 65 LFE C66 C46 C 0 1 Y N N 76.205 116.196 15.380 -10.709 -0.153 -0.513 C66 LFE 66 LFE CL CL1 CL 0 0 N N N 77.769 115.398 15.105 -12.388 -0.284 -0.093 CL LFE 67 LFE C68 C47 C 0 1 Y N N 76.027 117.566 15.030 -9.738 -0.294 0.462 C68 LFE 68 LFE C69 C48 C 0 1 Y N N 74.793 118.186 15.250 -8.401 -0.195 0.126 C69 LFE 69 LFE C70 C49 C 0 1 Y N N 71.786 118.931 14.982 -6.280 1.609 -1.877 C70 LFE 70 LFE C71 C50 C 0 1 Y N N 71.189 120.084 15.234 -5.177 1.960 -2.572 C71 LFE 71 LFE S72 S2 S 0 1 Y N N 70.545 120.819 13.870 -5.168 3.675 -2.904 S72 LFE 72 LFE C73 C51 C 0 1 Y N N 70.991 119.734 12.788 -6.666 3.880 -2.002 C73 LFE 73 LFE C74 C52 C 0 1 N N N 70.693 119.846 11.288 -7.377 5.191 -1.786 C74 LFE 74 LFE C75 C53 C 0 1 Y N N 71.699 118.657 13.439 -7.080 2.699 -1.547 C75 LFE 75 LFE C76 C54 C 0 1 N N N 72.294 117.417 12.764 -8.331 2.553 -0.719 C76 LFE 76 LFE N77 N9 N 0 1 Y N N 71.019 120.688 16.481 -4.220 0.989 -2.908 N77 LFE 77 LFE H1 H1 H 0 1 N N N 69.513 113.734 19.645 -4.705 -1.161 4.146 H1 LFE 78 LFE H2 H2 H 0 1 N N N 66.562 112.897 22.620 -1.695 2.441 4.662 H2 LFE 79 LFE H3 H3 H 0 1 N N N 65.529 112.869 21.150 -0.704 1.006 4.308 H3 LFE 80 LFE H4 H4 H 0 1 N N N 64.366 110.968 18.107 2.417 4.742 1.622 H4 LFE 81 LFE H5 H5 H 0 1 N N N 63.818 109.313 18.540 2.608 3.445 2.826 H5 LFE 82 LFE H6 H6 H 0 1 N N N 71.379 113.215 18.375 -2.841 -5.464 4.883 H6 LFE 83 LFE H7 H7 H 0 1 N N N 72.046 111.786 19.236 -1.496 -4.301 4.784 H7 LFE 84 LFE H8 H8 H 0 1 N N N 73.923 114.126 18.636 -2.739 -5.768 2.412 H8 LFE 85 LFE H9 H9 H 0 1 N N N 73.491 113.016 17.292 -1.364 -4.640 2.341 H9 LFE 86 LFE H10 H10 H 0 1 N N N 76.522 111.801 19.488 -0.791 -8.002 1.919 H10 LFE 87 LFE H11 H11 H 0 1 N N N 76.047 113.515 19.241 -0.494 -6.376 1.261 H11 LFE 88 LFE H12 H12 H 0 1 N N N 71.475 124.151 16.437 -4.332 1.139 -5.962 H12 LFE 89 LFE H13 H13 H 0 1 N N N 72.458 123.048 15.413 -3.717 2.558 -5.080 H13 LFE 90 LFE H14 H14 H 0 1 N N N 70.709 123.275 15.068 -2.578 1.398 -5.805 H14 LFE 91 LFE H15 H15 H 0 1 N N N 69.541 118.145 17.180 -4.303 1.103 -0.199 H15 LFE 92 LFE H16 H16 H 0 1 N N N 71.356 117.967 19.643 -3.579 -1.850 -0.039 H16 LFE 93 LFE H17 H17 H 0 1 N N N 69.624 118.441 19.686 -2.437 -0.503 0.174 H17 LFE 94 LFE H18 H18 H 0 1 N N N 70.646 115.977 21.279 -2.494 -1.986 2.424 H18 LFE 95 LFE H19 H19 H 0 1 N N N 68.883 113.162 22.354 -3.567 0.344 5.484 H19 LFE 96 LFE H20 H20 H 0 1 N N N 68.539 114.919 22.205 -1.983 -0.400 5.156 H20 LFE 97 LFE H21 H21 H 0 1 N N N 66.713 110.552 21.978 -1.104 1.569 1.812 H21 LFE 98 LFE H22 H22 H 0 1 N N N 68.163 111.232 21.165 -1.664 3.157 2.391 H22 LFE 99 LFE H23 H23 H 0 1 N N N 64.506 110.851 20.552 0.312 4.061 1.173 H23 LFE 100 LFE H24 H24 H 0 1 N N N 65.291 109.236 20.499 0.895 2.423 0.789 H24 LFE 101 LFE H25 H25 H 0 1 N N N 70.795 112.240 21.054 -2.200 -2.449 5.206 H25 LFE 102 LFE H26 H26 H 0 1 N N N 71.279 113.591 22.134 -3.897 -2.723 5.666 H26 LFE 103 LFE H27 H27 H 0 1 N N N 77.081 113.270 17.121 1.436 -6.531 3.221 H27 LFE 104 LFE H28 H28 H 0 1 N N N 75.566 112.419 16.665 1.355 -8.223 2.672 H28 LFE 105 LFE H29 H29 H 0 1 N N N 78.144 110.239 15.539 3.657 -7.845 1.575 H29 LFE 106 LFE H30 H30 H 0 1 N N N 76.988 111.535 15.084 3.536 -6.228 2.307 H30 LFE 107 LFE H31 H31 H 0 1 N N N 75.211 109.901 17.572 5.474 -5.322 1.263 H31 LFE 108 LFE H32 H32 H 0 1 N N N 74.448 107.552 16.003 6.619 -5.589 -1.087 H32 LFE 109 LFE H33 H33 H 0 1 N N N 72.426 106.241 18.818 5.782 -4.923 -3.893 H33 LFE 110 LFE H34 H34 H 0 1 N N N 71.822 106.946 17.280 4.498 -3.708 -3.689 H34 LFE 111 LFE H35 H35 H 0 1 N N N 73.242 105.846 17.268 6.046 -3.519 -2.831 H35 LFE 112 LFE H36 H36 H 0 1 N N N 72.652 108.464 19.855 4.746 -7.141 -1.588 H36 LFE 113 LFE H37 H37 H 0 1 N N N 73.582 109.769 19.043 3.478 -6.614 -2.720 H37 LFE 114 LFE H38 H38 H 0 1 N N N 72.008 109.231 18.363 5.169 -6.724 -3.266 H38 LFE 115 LFE H39 H39 H 0 1 N N N 74.662 106.966 19.774 3.586 -3.374 -1.263 H39 LFE 116 LFE H40 H40 H 0 1 N N N 75.443 106.563 18.207 2.712 -4.441 -2.388 H40 LFE 117 LFE H41 H41 H 0 1 N N N 75.639 108.204 18.912 3.023 -4.972 -0.718 H41 LFE 118 LFE H42 H42 H 0 1 N N N 72.059 106.247 15.136 8.606 -4.120 -2.182 H42 LFE 119 LFE H43 H43 H 0 1 N N N 73.476 106.888 14.236 7.069 -4.202 -3.083 H43 LFE 120 LFE H44 H44 H 0 1 N N N 71.265 105.819 12.970 7.602 -2.360 -4.343 H44 LFE 121 LFE H45 H45 H 0 1 N N N 73.114 106.671 11.932 9.753 -3.400 -4.328 H45 LFE 122 LFE H46 H46 H 0 1 N N N 70.112 108.208 12.270 9.040 -0.656 -2.466 H46 LFE 123 LFE H47 H47 H 0 1 N N N 69.562 107.245 13.683 7.401 -0.425 -3.138 H47 LFE 124 LFE H48 H48 H 0 1 N N N 71.108 109.681 13.526 8.197 -1.440 -0.488 H48 LFE 125 LFE H49 H49 H 0 1 N N N 68.911 110.743 13.951 7.244 1.044 -0.545 H49 LFE 126 LFE H50 H50 H 0 1 N N N 67.940 110.267 16.764 4.485 1.314 -1.198 H50 LFE 127 LFE H51 H51 H 0 1 N N N 67.502 111.661 15.720 4.611 0.839 0.512 H51 LFE 128 LFE H52 H52 H 0 1 N N N 63.622 108.261 16.614 3.920 5.444 1.464 H52 LFE 129 LFE H53 H53 H 0 1 N N N 59.965 109.531 15.387 3.322 7.682 0.753 H53 LFE 130 LFE H54 H54 H 0 1 N N N 61.506 109.321 16.286 4.017 8.626 -0.586 H54 LFE 131 LFE H55 H55 H 0 1 N N N 61.452 110.371 14.830 4.171 6.853 -0.573 H55 LFE 132 LFE H56 H56 H 0 1 N N N 60.588 105.546 12.489 7.539 9.861 2.279 H56 LFE 133 LFE H57 H57 H 0 1 N N N 64.704 108.979 12.504 7.911 5.033 -0.050 H57 LFE 134 LFE H58 H58 H 0 1 N N N 66.770 110.125 13.234 7.433 2.698 -0.653 H58 LFE 135 LFE H59 H59 H 0 1 N N N 71.149 116.857 16.719 -6.158 -0.113 0.454 H59 LFE 136 LFE H61 H61 H 0 1 N N N 72.790 119.018 16.599 -6.396 -0.434 -2.438 H61 LFE 137 LFE H62 H62 H 0 1 N N N 73.111 115.541 16.589 -8.716 0.389 -3.181 H62 LFE 138 LFE H63 H63 H 0 1 N N N 75.296 114.450 16.200 -11.098 0.204 -2.586 H63 LFE 139 LFE H64 H64 H 0 1 N N N 76.843 118.124 14.596 -10.025 -0.490 1.485 H64 LFE 140 LFE H65 H65 H 0 1 N N N 74.656 119.224 14.984 -7.644 -0.306 0.888 H65 LFE 141 LFE H66 H66 H 0 1 N N N 70.136 120.774 11.093 -7.015 5.654 -0.868 H66 LFE 142 LFE H67 H67 H 0 1 N N N 71.639 119.861 10.727 -7.181 5.853 -2.629 H67 LFE 143 LFE H68 H68 H 0 1 N N N 70.090 118.983 10.969 -8.449 5.014 -1.706 H68 LFE 144 LFE H69 H69 H 0 1 N N N 73.331 117.625 12.463 -9.166 2.286 -1.367 H69 LFE 145 LFE H70 H70 H 0 1 N N N 72.279 116.573 13.469 -8.184 1.771 0.026 H70 LFE 146 LFE H71 H71 H 0 1 N N N 71.698 117.162 11.875 -8.547 3.496 -0.218 H71 LFE 147 # # 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 LFE C74 C73 SING N N 1 LFE O39 C38 SING N N 2 LFE C76 C75 SING N N 3 LFE C73 C75 DOUB Y N 4 LFE C73 S72 SING Y N 5 LFE C53 S54 SING Y N 6 LFE C53 N52 DOUB Y N 7 LFE C38 C40 SING N N 8 LFE C38 C37 SING N N 9 LFE S54 C49 SING Y N 10 LFE C40 C41 SING N N 11 LFE C75 C70 SING Y N 12 LFE C55 C56 DOUB Y N 13 LFE C55 C48 SING Y N 14 LFE N52 C50 SING Y N 15 LFE S72 C71 SING Y N 16 LFE C56 C45 SING Y N 17 LFE C49 C50 DOUB Y N 18 LFE C49 C48 SING N N 19 LFE C41 N36 SING N N 20 LFE C41 C42 SING N N 21 LFE C50 C51 SING N N 22 LFE C37 N36 SING N N 23 LFE C48 C47 DOUB Y N 24 LFE O59 C28 DOUB N N 25 LFE N43 C42 SING N N 26 LFE N43 C44 SING N N 27 LFE N36 C35 SING N N 28 LFE C70 C71 DOUB Y N 29 LFE C70 C62 SING N N 30 LFE C68 C69 DOUB Y N 31 LFE C68 C66 SING Y N 32 LFE C42 O57 DOUB N N 33 LFE CL C66 SING N N 34 LFE C71 N77 SING N N 35 LFE C69 C63 SING Y N 36 LFE C45 C44 SING N N 37 LFE C45 C46 DOUB Y N 38 LFE C66 C65 DOUB Y N 39 LFE C28 C27 SING N N 40 LFE C28 N29 SING N N 41 LFE C27 O26 SING N N 42 LFE C63 C62 SING N N 43 LFE C63 C64 DOUB Y N 44 LFE C01 C02 SING N N 45 LFE C35 O58 DOUB N N 46 LFE C35 C30 SING N N 47 LFE C47 C46 SING Y N 48 LFE C65 C64 SING Y N 49 LFE C62 N61 SING N N 50 LFE C46 O18 SING N N 51 LFE N77 C02 SING Y N 52 LFE N77 C05 SING Y N 53 LFE C30 N29 SING N N 54 LFE C30 C31 SING N N 55 LFE C02 N03 DOUB Y N 56 LFE N61 C06 SING N N 57 LFE O26 C25 SING N N 58 LFE C25 C24 SING N N 59 LFE C05 C06 SING N N 60 LFE C05 N04 DOUB Y N 61 LFE C06 C07 SING N N 62 LFE O18 C17 SING N N 63 LFE C32 C31 SING N N 64 LFE C31 C34 SING N N 65 LFE C31 C33 SING N N 66 LFE N03 N04 SING Y N 67 LFE O60 C08 DOUB N N 68 LFE C22 O23 SING N N 69 LFE C22 C21 SING N N 70 LFE C17 C16 SING N N 71 LFE C24 O23 SING N N 72 LFE C21 O20 SING N N 73 LFE C07 C08 SING N N 74 LFE C08 N09 SING N N 75 LFE O15 C16 SING N N 76 LFE O15 C14 SING N N 77 LFE O20 C19 SING N N 78 LFE N09 C10 SING N N 79 LFE C10 C19 SING N N 80 LFE C10 C11 SING N N 81 LFE O12 C13 SING N N 82 LFE O12 C11 SING N N 83 LFE C14 C13 SING N N 84 LFE C10 H1 SING N N 85 LFE C13 H2 SING N N 86 LFE C13 H3 SING N N 87 LFE C17 H4 SING N N 88 LFE C17 H5 SING N N 89 LFE C21 H6 SING N N 90 LFE C21 H7 SING N N 91 LFE C22 H8 SING N N 92 LFE C22 H9 SING N N 93 LFE C24 H10 SING N N 94 LFE C24 H11 SING N N 95 LFE C01 H12 SING N N 96 LFE C01 H13 SING N N 97 LFE C01 H14 SING N N 98 LFE C06 H15 SING N N 99 LFE C07 H16 SING N N 100 LFE C07 H17 SING N N 101 LFE N09 H18 SING N N 102 LFE C11 H19 SING N N 103 LFE C11 H20 SING N N 104 LFE C14 H21 SING N N 105 LFE C14 H22 SING N N 106 LFE C16 H23 SING N N 107 LFE C16 H24 SING N N 108 LFE C19 H25 SING N N 109 LFE C19 H26 SING N N 110 LFE C25 H27 SING N N 111 LFE C25 H28 SING N N 112 LFE C27 H29 SING N N 113 LFE C27 H30 SING N N 114 LFE N29 H31 SING N N 115 LFE C30 H32 SING N N 116 LFE C32 H33 SING N N 117 LFE C32 H34 SING N N 118 LFE C32 H35 SING N N 119 LFE C33 H36 SING N N 120 LFE C33 H37 SING N N 121 LFE C33 H38 SING N N 122 LFE C34 H39 SING N N 123 LFE C34 H40 SING N N 124 LFE C34 H41 SING N N 125 LFE C37 H42 SING N N 126 LFE C37 H43 SING N N 127 LFE C38 H44 SING N N 128 LFE O39 H45 SING N N 129 LFE C40 H46 SING N N 130 LFE C40 H47 SING N N 131 LFE C41 H48 SING N N 132 LFE N43 H49 SING N N 133 LFE C44 H50 SING N N 134 LFE C44 H51 SING N N 135 LFE C47 H52 SING N N 136 LFE C51 H53 SING N N 137 LFE C51 H54 SING N N 138 LFE C51 H55 SING N N 139 LFE C53 H56 SING N N 140 LFE C55 H57 SING N N 141 LFE C56 H58 SING N N 142 LFE N61 H59 SING N N 143 LFE C62 H61 SING N N 144 LFE C64 H62 SING N N 145 LFE C65 H63 SING N N 146 LFE C68 H64 SING N N 147 LFE C69 H65 SING N N 148 LFE C74 H66 SING N N 149 LFE C74 H67 SING N N 150 LFE C74 H68 SING N N 151 LFE C76 H69 SING N N 152 LFE C76 H70 SING N N 153 LFE C76 H71 SING N N 154 # # 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 LFE InChI InChI 1.03 "InChI=1S/C54H70ClN9O11S2/c1-31-33(3)77-53-46(31)47(35-10-12-38(55)13-11-35)59-41(50-62-61-34(4)64(50)53)24-44(66)58-39-27-72-17-14-70-16-19-74-29-45(67)60-49(54(5,6)7)52(69)63-26-40(65)23-42(63)51(68)56-25-37-9-8-36(48-32(2)57-30-76-48)22-43(37)75-21-20-71-15-18-73-28-39/h8-13,22,30,39-42,47,49,59,65H,14-21,23-29H2,1-7H3,(H,56,68)(H,58,66)(H,60,67)/t39-,40+,41-,42-,47-,49+/m0/s1" LFE InChIKey InChI 1.03 VFKKFUVFBVEDJY-NXSSZGKESA-N LFE SMILES_CANONICAL CACTVS 3.385 "Cc1sc2n3c(C)nnc3[C@H](CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[C@@H](c8ccc(Cl)cc8)c2c1C" LFE SMILES CACTVS 3.385 "Cc1sc2n3c(C)nnc3[CH](CC(=O)N[CH]4COCCOCCOCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[CH](c8ccc(Cl)cc8)c2c1C" LFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1[C@@H](N[C@H](c3n2c(nn3)C)CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7c(ncs7)C)O)C(C)(C)C)c8ccc(cc8)Cl)C" LFE SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NC4COCCOCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6OCCOCCOC4)c7c(ncs7)C)O)C(C)(C)C)c8ccc(cc8)Cl)C" # _pdbx_chem_comp_identifier.comp_id LFE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LFE "Create component" 2019-08-12 EBI LFE "Initial release" 2019-12-04 RCSB ##