data_L9J # _chem_comp.id L9J _chem_comp.name "(1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H54 F2 N6 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-15 _chem_comp.pdbx_modified_date 2019-07-05 _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 832.953 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L9J _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 6NZV _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 L9J C01 C1 C 0 1 N N R -14.137 12.215 -12.998 1.945 -1.014 0.312 C01 L9J 1 L9J C02 C2 C 0 1 N N N -15.368 11.316 -12.780 1.266 -0.217 1.453 C02 L9J 2 L9J C04 C3 C 0 1 N N S -13.774 10.223 -14.223 -0.316 -0.316 -0.328 C04 L9J 3 L9J C05 C4 C 0 1 N N S -13.057 11.160 -13.247 0.815 -1.285 -0.707 C05 L9J 4 L9J C06 C5 C 0 1 N N N -13.370 8.734 -14.201 -1.575 -1.093 -0.043 C06 L9J 5 L9J C09 C6 C 0 1 N N R -12.317 6.980 -15.617 -3.382 -2.556 -0.772 C09 L9J 6 L9J C10 C7 C 0 1 N N N -11.154 6.312 -14.996 -4.531 -1.961 0.001 C10 L9J 7 L9J C13 C8 C 0 1 N N N -8.393 7.410 -12.267 -5.405 0.168 2.273 C13 L9J 8 L9J C17 C9 C 0 1 N N R -13.516 6.071 -15.903 -3.712 -3.616 -1.825 C17 L9J 9 L9J C18 C10 C 0 1 N N N -12.643 6.547 -17.030 -3.040 -4.024 -0.512 C18 L9J 10 L9J C19 C11 C 0 1 N N N -6.992 6.993 -11.990 -6.265 0.794 3.373 C19 L9J 11 L9J C20 C12 C 0 1 N N N -7.260 8.199 -12.848 -5.953 -0.704 3.405 C20 L9J 12 L9J C22 C13 C 0 1 Y N N -13.562 14.116 -14.395 4.239 -0.603 -0.219 C22 L9J 13 L9J C23 C14 C 0 1 N N N -16.166 9.445 -14.295 -0.502 1.547 1.339 C23 L9J 14 L9J C25 C15 C 0 1 N N S -17.600 9.584 -13.718 -1.593 2.230 0.559 C25 L9J 15 L9J C27 C16 C 0 1 N N N -18.937 10.837 -15.271 -0.352 4.291 0.359 C27 L9J 16 L9J C30 C17 C 0 1 N N R -20.308 11.889 -16.879 1.059 6.210 0.125 C30 L9J 17 L9J C31 C18 C 0 1 N N R -19.522 12.467 -18.032 1.553 5.928 -1.294 C31 L9J 18 L9J C32 C19 C 0 1 N N N -19.472 13.962 -18.204 3.064 5.786 -1.497 C32 L9J 19 L9J C34 C20 C 0 1 Y N N -12.025 15.675 -13.701 5.822 -2.156 0.379 C34 L9J 20 L9J C35 C21 C 0 1 Y N N -12.186 16.367 -14.920 6.840 -1.310 -0.134 C35 L9J 21 L9J C37 C22 C 0 1 Y N N -13.737 14.790 -15.583 5.246 0.221 -0.746 C37 L9J 22 L9J C38 C23 C 0 1 Y N N -11.134 16.157 -12.749 6.173 -3.399 0.932 C38 L9J 23 L9J C39 C24 C 0 1 Y N N -10.407 17.333 -13.018 7.498 -3.767 0.984 C39 L9J 24 L9J C40 C25 C 0 1 Y N N -10.572 18.016 -14.214 8.494 -2.921 0.489 C40 L9J 25 L9J C41 C26 C 0 1 Y N N -11.466 17.538 -15.173 8.184 -1.716 -0.060 C41 L9J 26 L9J C42 C27 C 0 1 N N N -14.685 14.309 -16.650 4.873 1.530 -1.394 C42 L9J 27 L9J C43 C28 C 0 1 N N N -16.129 14.740 -16.367 4.822 2.637 -0.341 C43 L9J 28 L9J C44 C29 C 0 1 N N N -17.073 14.255 -17.477 4.760 4.001 -1.034 C44 L9J 29 L9J C45 C30 C 0 1 N N N -18.526 14.576 -17.163 3.619 4.828 -0.441 C45 L9J 30 L9J C46 C31 C 0 1 N N N -20.800 11.710 -18.288 1.012 7.313 -0.934 C46 L9J 31 L9J C47 C32 C 0 1 N N N -13.634 4.618 -15.584 -5.184 -3.991 -2.012 C47 L9J 32 L9J C49 C33 C 0 1 N N N -17.917 8.432 -12.719 -1.424 1.932 -0.932 C49 L9J 33 L9J C50 C34 C 0 1 N N N -17.815 7.036 -13.372 -2.096 3.034 -1.752 C50 L9J 34 L9J C51 C35 C 0 1 N N N -16.893 8.469 -11.561 0.066 1.876 -1.275 C51 L9J 35 L9J C53 C36 C 0 1 N N N -19.331 8.565 -12.127 -2.073 0.585 -1.259 C53 L9J 36 L9J C55 C37 C 0 1 N N N -9.289 17.246 -10.924 9.233 -5.291 1.548 C55 L9J 37 L9J C56 C38 C 0 1 N N N -9.575 7.805 -11.361 -3.908 0.480 2.283 C56 L9J 38 L9J C57 C39 C 0 1 N N N -12.679 10.457 -11.936 0.332 -2.732 -0.591 C57 L9J 39 L9J C58 C40 C 0 1 N N N -11.910 11.438 -11.027 1.428 -3.676 -1.089 C58 L9J 40 L9J F48 F1 F 0 1 N N N -14.742 4.152 -16.225 -5.910 -2.857 -2.389 F48 L9J 41 L9J F52 F2 F 0 1 N N N -13.847 4.481 -14.237 -5.293 -4.968 -3.008 F52 L9J 42 L9J N03 N1 N 0 1 N N R -15.192 10.267 -13.782 0.082 0.432 0.865 N03 L9J 43 L9J N08 N2 N 0 1 N N N -12.727 8.325 -15.345 -2.272 -1.643 -1.057 N08 L9J 44 L9J N11 N3 N 0 1 N N N -10.439 7.082 -14.097 -4.965 -0.718 -0.287 N11 L9J 45 L9J N26 N4 N 0 1 N N N -18.513 9.621 -14.842 -1.495 3.689 0.788 N26 L9J 46 L9J N33 N5 N 0 1 Y N N -12.710 14.529 -13.434 4.544 -1.761 0.329 N33 L9J 47 L9J N36 N6 N 0 1 Y N N -13.050 15.929 -15.857 6.504 -0.140 -0.688 N36 L9J 48 L9J O07 O1 O 0 1 N N N -13.618 7.966 -13.270 -1.961 -1.224 1.099 O07 L9J 49 L9J O14 O2 O 0 1 N N N -9.675 5.141 -12.604 -7.187 -0.998 0.664 O14 L9J 50 L9J O15 O3 O 0 1 N N N -8.159 5.859 -14.405 -6.365 1.248 0.029 O15 L9J 51 L9J O16 O4 O 0 1 N N N -10.860 5.152 -15.286 -5.065 -2.600 0.882 O16 L9J 52 L9J O21 O5 O 0 1 N N N -14.311 12.973 -14.214 2.952 -0.201 -0.289 O21 L9J 53 L9J O24 O6 O 0 1 N N N -15.928 8.589 -15.160 -0.146 2.006 2.403 O24 L9J 54 L9J O28 O7 O 0 1 N N N -18.627 11.917 -14.783 0.524 3.638 -0.174 O28 L9J 55 L9J O29 O8 O 0 1 N N N -19.767 10.680 -16.326 -0.203 5.617 0.533 O29 L9J 56 L9J O54 O9 O 0 1 N N N -9.516 17.896 -12.164 7.841 -4.966 1.523 O54 L9J 57 L9J S12 S1 S 0 1 N N N -9.165 6.244 -13.426 -6.154 -0.022 0.631 S12 L9J 58 L9J H1 H1 H 0 1 N N N -13.917 12.837 -12.118 2.348 -1.943 0.689 H1 L9J 59 L9J H2 H2 H 0 1 N N N -16.300 11.874 -12.952 0.964 -0.893 2.252 H2 L9J 60 L9J H3 H3 H 0 1 N N N -15.375 10.895 -11.764 1.952 0.537 1.840 H3 L9J 61 L9J H4 H4 H 0 1 N N N -13.681 10.614 -15.247 -0.492 0.376 -1.152 H4 L9J 62 L9J H5 H5 H 0 1 N N N -12.171 11.611 -13.717 1.163 -1.081 -1.719 H5 L9J 63 L9J H6 H6 H 0 1 N N N -14.475 6.607 -15.846 -3.104 -3.634 -2.729 H6 L9J 64 L9J H7 H7 H 0 1 N N N -11.984 5.836 -17.550 -1.990 -4.311 -0.552 H7 L9J 65 L9J H8 H8 H 0 1 N N N -13.032 7.281 -17.751 -3.647 -4.560 0.219 H8 L9J 66 L9J H9 H9 H 0 1 N N N -6.592 6.074 -12.443 -5.763 1.428 4.104 H9 L9J 67 L9J H10 H10 H 0 1 N N N -6.570 7.118 -10.982 -7.280 1.091 3.110 H10 L9J 68 L9J H11 H11 H 0 1 N N N -7.060 8.162 -13.929 -6.763 -1.392 3.163 H11 L9J 69 L9J H12 H12 H 0 1 N N N -7.038 9.207 -12.468 -5.246 -1.055 4.156 H12 L9J 70 L9J H13 H13 H 0 1 N N N -17.657 10.536 -13.169 -2.565 1.870 0.897 H13 L9J 71 L9J H14 H14 H 0 1 N N N -20.852 12.587 -16.226 1.810 6.291 0.909 H14 L9J 72 L9J H15 H15 H 0 1 N N N -18.596 11.931 -18.287 0.937 5.275 -1.910 H15 L9J 73 L9J H16 H16 H 0 1 N N N -19.108 14.201 -19.214 3.263 5.387 -2.492 H16 L9J 74 L9J H17 H17 H 0 1 N N N -20.481 14.379 -18.070 3.540 6.761 -1.392 H17 L9J 75 L9J H18 H18 H 0 1 N N N -11.001 15.635 -11.813 5.409 -4.060 1.314 H18 L9J 76 L9J H19 H19 H 0 1 N N N -10.009 18.918 -14.403 9.528 -3.229 0.543 H19 L9J 77 L9J H20 H20 H 0 1 N N N -11.601 18.069 -16.104 8.966 -1.073 -0.436 H20 L9J 78 L9J H21 H21 H 0 1 N N N -14.644 13.211 -16.694 5.616 1.784 -2.150 H21 L9J 79 L9J H22 H22 H 0 1 N N N -14.372 14.727 -17.618 3.896 1.435 -1.867 H22 L9J 80 L9J H23 H23 H 0 1 N N N -16.173 15.838 -16.311 3.937 2.506 0.282 H23 L9J 81 L9J H24 H24 H 0 1 N N N -16.451 14.311 -15.407 5.715 2.587 0.283 H24 L9J 82 L9J H25 H25 H 0 1 N N N -16.965 13.166 -17.586 5.704 4.527 -0.886 H25 L9J 83 L9J H26 H26 H 0 1 N N N -16.796 14.747 -18.421 4.589 3.859 -2.101 H26 L9J 84 L9J H27 H27 H 0 1 N N N -18.659 15.668 -17.159 3.991 5.402 0.408 H27 L9J 85 L9J H28 H28 H 0 1 N N N -18.775 14.173 -16.171 2.825 4.161 -0.105 H28 L9J 86 L9J H29 H29 H 0 1 N N N -21.698 12.247 -18.629 0.035 7.591 -1.329 H29 L9J 87 L9J H30 H30 H 0 1 N N N -20.765 10.717 -18.760 1.732 8.127 -0.845 H30 L9J 88 L9J H31 H31 H 0 1 N N N -12.724 4.091 -15.906 -5.581 -4.382 -1.075 H31 L9J 89 L9J H32 H32 H 0 1 N N N -18.048 6.263 -12.625 -1.634 3.994 -1.519 H32 L9J 90 L9J H33 H33 H 0 1 N N N -18.530 6.968 -14.205 -1.975 2.822 -2.814 H33 L9J 91 L9J H34 H34 H 0 1 N N N -16.794 6.883 -13.752 -3.158 3.074 -1.508 H34 L9J 92 L9J H35 H35 H 0 1 N N N -17.112 7.657 -10.851 0.644 1.730 -0.362 H35 L9J 93 L9J H36 H36 H 0 1 N N N -15.878 8.339 -11.965 0.251 1.048 -1.959 H36 L9J 94 L9J H37 H37 H 0 1 N N N -16.961 9.437 -11.043 0.365 2.812 -1.748 H37 L9J 95 L9J H38 H38 H 0 1 N N N -19.516 7.736 -11.429 -2.960 0.749 -1.871 H38 L9J 96 L9J H39 H39 H 0 1 N N N -19.415 9.522 -11.590 -1.364 -0.037 -1.804 H39 L9J 97 L9J H40 H40 H 0 1 N N N -20.073 8.533 -12.939 -2.358 0.085 -0.333 H40 L9J 98 L9J H41 H41 H 0 1 N N N -8.548 17.814 -10.342 9.368 -6.272 2.002 H41 L9J 99 L9J H42 H42 H 0 1 N N N -10.232 17.190 -10.361 9.621 -5.306 0.529 H42 L9J 100 L9J H43 H43 H 0 1 N N N -8.911 16.229 -11.107 9.770 -4.543 2.131 H43 L9J 101 L9J H44 H44 H 0 1 N N N -9.231 8.522 -10.601 -3.471 0.135 3.220 H44 L9J 102 L9J H45 H45 H 0 1 N N N -10.366 8.267 -11.971 -3.425 -0.029 1.448 H45 L9J 103 L9J H46 H46 H 0 1 N N N -9.972 6.907 -10.865 -3.760 1.556 2.186 H46 L9J 104 L9J H47 H47 H 0 1 N N N -13.593 10.122 -11.423 0.106 -2.957 0.451 H47 L9J 105 L9J H48 H48 H 0 1 N N N -12.043 9.587 -12.157 -0.565 -2.866 -1.195 H48 L9J 106 L9J H49 H49 H 0 1 N N N -11.640 10.933 -10.088 1.085 -4.707 -1.007 H49 L9J 107 L9J H50 H50 H 0 1 N N N -10.996 11.773 -11.539 1.655 -3.451 -2.132 H50 L9J 108 L9J H51 H51 H 0 1 N N N -12.546 12.308 -10.806 2.326 -3.543 -0.485 H51 L9J 109 L9J H52 H52 H 0 1 N N N -12.531 9.018 -16.039 -2.038 -1.435 -1.975 H52 L9J 110 L9J H53 H53 H 0 1 N N N -10.661 8.032 -13.875 -4.580 -0.230 -1.033 H53 L9J 111 L9J H54 H54 H 0 1 N N N -18.820 8.780 -15.287 -2.206 4.189 1.219 H54 L9J 112 # # 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 L9J C46 C31 SING N N 1 L9J C46 C30 SING N N 2 L9J C32 C31 SING N N 3 L9J C32 C45 SING N N 4 L9J C31 C30 SING N N 5 L9J C44 C45 SING N N 6 L9J C44 C43 SING N N 7 L9J C18 C17 SING N N 8 L9J C18 C09 SING N N 9 L9J C30 O29 SING N N 10 L9J C42 C43 SING N N 11 L9J C42 C37 SING N N 12 L9J O29 C27 SING N N 13 L9J F48 C47 SING N N 14 L9J C17 C09 SING N N 15 L9J C17 C47 SING N N 16 L9J N36 C37 DOUB Y N 17 L9J N36 C35 SING Y N 18 L9J C09 N08 SING N N 19 L9J C09 C10 SING N N 20 L9J C47 F52 SING N N 21 L9J C37 C22 SING Y N 22 L9J N08 C06 SING N N 23 L9J O16 C10 DOUB N N 24 L9J C27 N26 SING N N 25 L9J C27 O28 DOUB N N 26 L9J C41 C35 DOUB Y N 27 L9J C41 C40 SING Y N 28 L9J O24 C23 DOUB N N 29 L9J C10 N11 SING N N 30 L9J C35 C34 SING Y N 31 L9J N26 C25 SING N N 32 L9J O15 S12 DOUB N N 33 L9J C22 O21 SING N N 34 L9J C22 N33 DOUB Y N 35 L9J C23 N03 SING N N 36 L9J C23 C25 SING N N 37 L9J C04 C06 SING N N 38 L9J C04 N03 SING N N 39 L9J C04 C05 SING N N 40 L9J C40 C39 DOUB Y N 41 L9J O21 C01 SING N N 42 L9J C06 O07 DOUB N N 43 L9J N11 S12 SING N N 44 L9J N03 C02 SING N N 45 L9J C25 C49 SING N N 46 L9J C34 N33 SING Y N 47 L9J C34 C38 DOUB Y N 48 L9J S12 O14 DOUB N N 49 L9J S12 C13 SING N N 50 L9J C50 C49 SING N N 51 L9J C05 C01 SING N N 52 L9J C05 C57 SING N N 53 L9J C39 C38 SING Y N 54 L9J C39 O54 SING N N 55 L9J C01 C02 SING N N 56 L9J C20 C13 SING N N 57 L9J C20 C19 SING N N 58 L9J C49 C53 SING N N 59 L9J C49 C51 SING N N 60 L9J C13 C19 SING N N 61 L9J C13 C56 SING N N 62 L9J O54 C55 SING N N 63 L9J C57 C58 SING N N 64 L9J C01 H1 SING N N 65 L9J C02 H2 SING N N 66 L9J C02 H3 SING N N 67 L9J C04 H4 SING N N 68 L9J C05 H5 SING N N 69 L9J C17 H6 SING N N 70 L9J C18 H7 SING N N 71 L9J C18 H8 SING N N 72 L9J C19 H9 SING N N 73 L9J C19 H10 SING N N 74 L9J C20 H11 SING N N 75 L9J C20 H12 SING N N 76 L9J C25 H13 SING N N 77 L9J C30 H14 SING N N 78 L9J C31 H15 SING N N 79 L9J C32 H16 SING N N 80 L9J C32 H17 SING N N 81 L9J C38 H18 SING N N 82 L9J C40 H19 SING N N 83 L9J C41 H20 SING N N 84 L9J C42 H21 SING N N 85 L9J C42 H22 SING N N 86 L9J C43 H23 SING N N 87 L9J C43 H24 SING N N 88 L9J C44 H25 SING N N 89 L9J C44 H26 SING N N 90 L9J C45 H27 SING N N 91 L9J C45 H28 SING N N 92 L9J C46 H29 SING N N 93 L9J C46 H30 SING N N 94 L9J C47 H31 SING N N 95 L9J C50 H32 SING N N 96 L9J C50 H33 SING N N 97 L9J C50 H34 SING N N 98 L9J C51 H35 SING N N 99 L9J C51 H36 SING N N 100 L9J C51 H37 SING N N 101 L9J C53 H38 SING N N 102 L9J C53 H39 SING N N 103 L9J C53 H40 SING N N 104 L9J C55 H41 SING N N 105 L9J C55 H42 SING N N 106 L9J C55 H43 SING N N 107 L9J C56 H44 SING N N 108 L9J C56 H45 SING N N 109 L9J C56 H46 SING N N 110 L9J C57 H47 SING N N 111 L9J C57 H48 SING N N 112 L9J C58 H49 SING N N 113 L9J C58 H50 SING N N 114 L9J C58 H51 SING N N 115 L9J N08 H52 SING N N 116 L9J N11 H53 SING N N 117 L9J N26 H54 SING N N 118 # # 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 L9J SMILES ACDLabs 12.01 "C34CN(C(C(=O)NC2(C(NS(C1(CC1)C)(=O)=O)=O)C(C(F)F)C2)C3CC)C(C(C(C)(C)C)NC(=O)OC7C(CCCCCc6c(O4)nc5cc(OC)ccc5n6)C7)=O" L9J InChI InChI 1.03 "InChI=1S/C40H54F2N6O9S/c1-7-23-29-20-48(30(23)33(49)46-40(19-24(40)32(41)42)36(51)47-58(53,54)39(5)15-16-39)35(50)31(38(2,3)4)45-37(52)57-28-17-21(28)11-9-8-10-12-26-34(56-29)44-27-18-22(55-6)13-14-25(27)43-26/h13-14,18,21,23-24,28-32H,7-12,15-17,19-20H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/t21-,23-,24+,28-,29+,30+,31-,40-/m1/s1" L9J InChIKey InChI 1.03 DPVUWLGHRRXAAN-SWWTZLGTSA-N L9J SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]1[C@@H]2C[N@]([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCCc6nc7ccc(OC)cc7nc6O2)C(C)(C)C" L9J SMILES CACTVS 3.385 "CC[CH]1[CH]2C[N]([CH]1C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[CH](NC(=O)O[CH]5C[CH]5CCCCCc6nc7ccc(OC)cc7nc6O2)C(C)(C)C" L9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCCc6c(nc7cc(ccc7n6)OC)O2)C(C)(C)C" L9J SMILES "OpenEye OEToolkits" 2.0.7 "CCC1C2CN(C1C(=O)NC3(CC3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)C(NC(=O)OC5CC5CCCCCc6c(nc7cc(ccc7n6)OC)O2)C(C)(C)C" # _pdbx_chem_comp_identifier.comp_id L9J _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L9J "Create component" 2019-02-15 RCSB L9J "Initial release" 2019-07-10 RCSB ##