data_RN3 # _chem_comp.id RN3 _chem_comp.name "methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H45 Cl N8 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-17 _chem_comp.pdbx_modified_date 2018-05-25 _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 885.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RN3 _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 6BN7 _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 RN3 N N1 N 0 1 Y N N 73.831 33.753 58.131 10.132 -4.874 -1.691 N RN3 1 RN3 C C1 C 0 1 N N N 72.693 35.697 59.186 7.944 -4.063 -2.634 C RN3 2 RN3 O O1 O 0 1 N N N 71.989 32.209 52.278 10.836 -1.295 4.148 O RN3 3 RN3 C1 C2 C 0 1 Y N N 72.915 34.686 58.122 9.172 -3.988 -1.763 C1 RN3 4 RN3 C10 C3 C 0 1 Y N N 72.558 38.705 52.552 12.838 2.792 -0.676 C10 RN3 5 RN3 C11 C4 C 0 1 Y N N 72.910 38.340 51.272 12.137 3.437 -1.682 C11 RN3 6 RN3 C12 C5 C 0 1 Y N N 72.947 37.018 50.889 11.015 2.847 -2.239 C12 RN3 7 RN3 C13 C6 C 0 1 Y N N 72.623 36.039 51.811 10.590 1.612 -1.795 C13 RN3 8 RN3 C14 C7 C 0 1 Y N N 70.969 35.686 55.155 9.383 -0.617 -0.285 C14 RN3 9 RN3 C15 C8 C 0 1 Y N N 71.106 35.340 56.480 8.789 -1.829 -0.605 C15 RN3 10 RN3 C16 C9 C 0 1 Y N N 69.062 36.655 56.081 7.164 -0.017 -0.076 C16 RN3 11 RN3 C17 C10 C 0 1 N N N 67.784 37.375 56.350 6.003 0.836 0.185 C17 RN3 12 RN3 C18 C11 C 0 1 N N N 65.446 37.440 55.637 3.595 1.192 0.313 C18 RN3 13 RN3 C19 C12 C 0 1 N N N 65.060 38.644 56.474 2.312 0.389 0.090 C19 RN3 14 RN3 C2 C13 C 0 1 Y N N 72.712 33.529 56.268 10.686 -3.336 -0.345 C2 RN3 15 RN3 C20 C14 C 0 1 N N N 64.466 39.779 55.656 1.099 1.280 0.364 C20 RN3 16 RN3 C21 C15 C 0 1 N N N 64.883 41.162 56.129 -0.184 0.478 0.140 C21 RN3 17 RN3 C22 C16 C 0 1 N N N 63.986 41.739 57.212 -1.397 1.369 0.414 C22 RN3 18 RN3 C23 C17 C 0 1 N N N 63.470 43.136 56.905 -2.681 0.566 0.191 C23 RN3 19 RN3 C24 C18 C 0 1 N N N 64.512 44.229 57.078 -3.894 1.457 0.464 C24 RN3 20 RN3 C25 C19 C 0 1 N N N 64.116 45.542 56.431 -5.177 0.655 0.241 C25 RN3 21 RN3 C26 C20 C 0 1 N N N 65.364 46.958 54.870 -7.584 1.011 0.369 C26 RN3 22 RN3 C27 C21 C 0 1 N N N 66.578 46.943 53.973 -8.779 1.889 0.638 C27 RN3 23 RN3 C28 C22 C 0 1 Y N N 66.292 46.377 51.671 -11.152 1.786 0.631 C28 RN3 24 RN3 C29 C23 C 0 1 Y N N 66.708 45.074 51.899 -11.157 3.124 1.024 C29 RN3 25 RN3 C3 C24 C 0 1 N N S 72.127 33.137 54.929 11.444 -2.505 0.658 C3 RN3 26 RN3 C30 C25 C 0 1 Y N N 66.739 44.167 50.849 -12.349 3.786 1.230 C30 RN3 27 RN3 C31 C26 C 0 1 Y N N 66.358 44.551 49.573 -13.560 3.132 1.050 C31 RN3 28 RN3 C32 C27 C 0 1 Y N N 65.943 45.863 49.358 -13.575 1.804 0.660 C32 RN3 29 RN3 C33 C28 C 0 1 N N N 65.488 46.534 48.115 -14.644 0.822 0.382 C33 RN3 30 RN3 C34 C29 C 0 1 N N S 64.709 48.874 47.552 -14.813 -1.559 -0.316 C34 RN3 31 RN3 C35 C30 C 0 1 N N N 63.212 49.095 47.723 -15.689 -1.983 0.867 C35 RN3 32 RN3 C36 C31 C 0 1 N N N 62.760 50.202 46.778 -16.537 -3.186 0.440 C36 RN3 33 RN3 C37 C32 C 0 1 N N N 63.573 51.455 46.895 -17.321 -2.825 -0.794 C37 RN3 34 RN3 C38 C33 C 0 1 N N N 65.491 50.162 47.715 -15.691 -1.287 -1.509 C38 RN3 35 RN3 C39 C34 C 0 1 Y N N 65.904 46.780 50.385 -12.359 1.122 0.442 C39 RN3 36 RN3 C4 C35 C 0 1 N N N 72.684 31.784 54.470 10.586 -2.306 1.909 C4 RN3 37 RN3 C40 C36 C 0 1 N N N 65.424 48.074 49.842 -12.730 -0.248 0.045 C40 RN3 38 RN3 C41 C37 C 0 1 Y N N 69.776 36.453 54.921 8.446 0.373 0.025 C41 RN3 39 RN3 C42 C38 C 0 1 N N N 69.354 36.973 53.578 8.843 1.766 0.440 C42 RN3 40 RN3 C5 C39 C 0 1 N N N 73.015 31.779 53.004 11.389 -1.581 2.958 C5 RN3 41 RN3 C6 C40 C 0 1 N N N 72.070 31.964 50.854 11.668 -0.595 5.110 C6 RN3 42 RN3 C7 C41 C 0 1 N N N 71.917 35.330 54.094 10.841 -0.369 -0.302 C7 RN3 43 RN3 C8 C42 C 0 1 Y N N 72.263 36.377 53.112 11.293 0.958 -0.782 C8 RN3 44 RN3 C9 C43 C 0 1 Y N N 72.235 37.721 53.469 12.422 1.557 -0.225 C9 RN3 45 RN3 N1 N2 N 0 1 Y N N 73.707 33.017 56.958 11.027 -4.487 -0.849 N1 RN3 46 RN3 N2 N3 N 0 1 N N N 72.471 34.182 53.954 11.757 -1.203 0.065 N2 RN3 47 RN3 N3 N4 N 0 1 N N N 66.877 37.394 55.371 4.757 0.338 0.052 N3 RN3 48 RN3 N4 N5 N 0 1 N N N 64.835 45.778 55.187 -6.339 1.508 0.503 N4 RN3 49 RN3 N5 N6 N 0 1 N N N 65.194 47.855 48.479 -14.072 -0.345 0.034 N5 RN3 50 RN3 N6 N7 N 0 1 N N N 64.856 51.326 47.362 -16.860 -1.924 -1.673 N6 RN3 51 RN3 N7 N8 N 0 1 Y N N 72.174 34.593 56.963 9.495 -2.991 -0.904 N7 RN3 52 RN3 O1 O2 O 0 1 N N N 74.065 31.435 52.534 12.530 -1.257 2.729 O1 RN3 53 RN3 O2 O3 O 0 1 N N N 66.232 47.334 52.648 -9.977 1.139 0.430 O2 RN3 54 RN3 O3 O4 O 0 1 N N N 66.642 50.164 48.145 -15.335 -0.475 -2.336 O3 RN3 55 RN3 O4 O5 O 0 1 N N N 63.131 52.560 46.592 -18.390 -3.360 -0.996 O4 RN3 56 RN3 O5 O6 O 0 1 N N N 65.376 46.079 46.992 -15.838 1.033 0.456 O5 RN3 57 RN3 O6 O7 O 0 1 N N N 65.249 49.132 50.417 -11.954 -1.141 -0.229 O6 RN3 58 RN3 O7 O8 O 0 1 N N N 64.914 48.029 55.270 -7.743 -0.143 0.032 O7 RN3 59 RN3 O8 O9 O 0 1 N N N 67.604 37.919 57.438 6.162 1.994 0.524 O8 RN3 60 RN3 S S1 S 0 1 Y N N 69.812 35.928 57.465 7.087 -1.700 -0.569 S RN3 61 RN3 CL CL1 CL 0 0 N N N 73.317 39.576 50.114 12.667 4.991 -2.245 CL RN3 62 RN3 H1 H1 H 0 1 N N N 73.422 35.545 59.995 7.144 -4.566 -2.091 H1 RN3 63 RN3 H2 H2 H 0 1 N N N 72.818 36.706 58.765 7.625 -3.055 -2.898 H2 RN3 64 RN3 H3 H3 H 0 1 N N N 71.674 35.590 59.586 8.174 -4.621 -3.541 H3 RN3 65 RN3 H4 H4 H 0 1 N N N 72.534 39.747 52.837 13.715 3.255 -0.248 H4 RN3 66 RN3 H5 H5 H 0 1 N N N 73.226 36.749 49.881 10.472 3.354 -3.022 H5 RN3 67 RN3 H6 H6 H 0 1 N N N 72.650 35.000 51.518 9.715 1.152 -2.229 H6 RN3 68 RN3 H7 H7 H 0 1 N N N 64.908 37.487 54.679 3.612 2.046 -0.364 H7 RN3 69 RN3 H8 H8 H 0 1 N N N 65.156 36.526 56.176 3.629 1.545 1.344 H8 RN3 70 RN3 H9 H9 H 0 1 N N N 64.318 38.326 57.221 2.279 0.036 -0.941 H9 RN3 71 RN3 H10 H10 H 0 1 N N N 65.960 39.016 56.986 2.296 -0.465 0.767 H10 RN3 72 RN3 H11 H11 H 0 1 N N N 63.370 39.710 55.712 1.132 1.633 1.395 H11 RN3 73 RN3 H12 H12 H 0 1 N N N 64.788 39.658 54.611 1.116 2.135 -0.313 H12 RN3 74 RN3 H13 H13 H 0 1 N N N 65.907 41.098 56.525 -0.217 0.125 -0.890 H13 RN3 75 RN3 H14 H14 H 0 1 N N N 64.866 41.843 55.266 -0.201 -0.377 0.817 H14 RN3 76 RN3 H15 H15 H 0 1 N N N 63.122 41.071 57.338 -1.364 1.722 1.445 H15 RN3 77 RN3 H16 H16 H 0 1 N N N 64.558 41.780 58.150 -1.381 2.223 -0.263 H16 RN3 78 RN3 H17 H17 H 0 1 N N N 62.628 43.350 57.580 -2.714 0.213 -0.840 H17 RN3 79 RN3 H18 H18 H 0 1 N N N 63.119 43.154 55.863 -2.697 -0.288 0.868 H18 RN3 80 RN3 H19 H19 H 0 1 N N N 65.455 43.887 56.626 -3.861 1.810 1.495 H19 RN3 81 RN3 H20 H20 H 0 1 N N N 64.662 44.401 58.154 -3.877 2.312 -0.213 H20 RN3 82 RN3 H21 H21 H 0 1 N N N 64.337 46.363 57.130 -5.210 0.302 -0.790 H21 RN3 83 RN3 H22 H22 H 0 1 N N N 63.037 45.522 56.219 -5.194 -0.199 0.918 H22 RN3 84 RN3 H23 H23 H 0 1 N N N 66.998 45.927 53.951 -8.746 2.241 1.669 H23 RN3 85 RN3 H24 H24 H 0 1 N N N 67.329 47.641 54.371 -8.762 2.743 -0.039 H24 RN3 86 RN3 H25 H25 H 0 1 N N N 67.007 44.766 52.890 -10.222 3.645 1.168 H25 RN3 87 RN3 H26 H26 H 0 1 N N N 71.034 33.060 55.021 12.369 -3.014 0.928 H26 RN3 88 RN3 H27 H27 H 0 1 N N N 67.063 43.152 51.028 -12.340 4.823 1.535 H27 RN3 89 RN3 H28 H28 H 0 1 N N N 66.383 43.843 48.757 -14.489 3.659 1.214 H28 RN3 90 RN3 H29 H29 H 0 1 N N N 64.874 48.513 46.526 -14.112 -2.359 -0.555 H29 RN3 91 RN3 H30 H30 H 0 1 N N N 62.999 49.388 48.762 -15.057 -2.262 1.710 H30 RN3 92 RN3 H31 H31 H 0 1 N N N 62.673 48.166 47.486 -16.340 -1.157 1.156 H31 RN3 93 RN3 H32 H32 H 0 1 N N N 61.711 50.445 47.003 -15.885 -4.032 0.223 H32 RN3 94 RN3 H33 H33 H 0 1 N N N 62.837 49.832 45.745 -17.224 -3.452 1.244 H33 RN3 95 RN3 H34 H34 H 0 1 N N N 71.932 31.005 54.667 9.704 -1.718 1.655 H34 RN3 96 RN3 H35 H35 H 0 1 N N N 73.598 31.564 55.041 10.276 -3.277 2.295 H35 RN3 97 RN3 H36 H36 H 0 1 N N N 68.722 36.225 53.077 8.826 2.423 -0.429 H36 RN3 98 RN3 H37 H37 H 0 1 N N N 68.785 37.905 53.708 8.141 2.136 1.188 H37 RN3 99 RN3 H38 H38 H 0 1 N N N 70.246 37.170 52.965 9.847 1.747 0.863 H38 RN3 100 RN3 H39 H39 H 0 1 N N N 71.170 32.361 50.361 11.101 -0.427 6.026 H39 RN3 101 RN3 H40 H40 H 0 1 N N N 72.962 32.463 50.446 12.549 -1.196 5.333 H40 RN3 102 RN3 H41 H41 H 0 1 N N N 72.140 30.881 50.672 11.977 0.363 4.693 H41 RN3 103 RN3 H42 H42 H 0 1 N N N 71.958 38.000 54.475 12.972 1.053 0.556 H42 RN3 104 RN3 H43 H43 H 0 1 N N N 67.191 37.376 54.422 4.630 -0.585 -0.218 H43 RN3 105 RN3 H44 H44 H 0 1 N N N 64.936 45.020 54.542 -6.211 2.431 0.772 H44 RN3 106 RN3 H45 H45 H 0 1 N N N 65.385 52.170 47.455 -17.392 -1.726 -2.460 H45 RN3 107 # 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 RN3 O4 C37 DOUB N N 1 RN3 C36 C37 SING N N 2 RN3 C36 C35 SING N N 3 RN3 C37 N6 SING N N 4 RN3 O5 C33 DOUB N N 5 RN3 N6 C38 SING N N 6 RN3 C34 C38 SING N N 7 RN3 C34 C35 SING N N 8 RN3 C34 N5 SING N N 9 RN3 C38 O3 DOUB N N 10 RN3 C33 N5 SING N N 11 RN3 C33 C32 SING N N 12 RN3 N5 C40 SING N N 13 RN3 C32 C31 DOUB Y N 14 RN3 C32 C39 SING Y N 15 RN3 C31 C30 SING Y N 16 RN3 C40 C39 SING N N 17 RN3 C40 O6 DOUB N N 18 RN3 CL C11 SING N N 19 RN3 C39 C28 DOUB Y N 20 RN3 C30 C29 DOUB Y N 21 RN3 C6 O SING N N 22 RN3 C12 C11 DOUB Y N 23 RN3 C12 C13 SING Y N 24 RN3 C11 C10 SING Y N 25 RN3 C28 C29 SING Y N 26 RN3 C28 O2 SING N N 27 RN3 C13 C8 DOUB Y N 28 RN3 O C5 SING N N 29 RN3 O1 C5 DOUB N N 30 RN3 C10 C9 DOUB Y N 31 RN3 O2 C27 SING N N 32 RN3 C5 C4 SING N N 33 RN3 C8 C9 SING Y N 34 RN3 C8 C7 SING N N 35 RN3 C42 C41 SING N N 36 RN3 N2 C7 DOUB N N 37 RN3 N2 C3 SING N N 38 RN3 C27 C26 SING N N 39 RN3 C7 C14 SING N N 40 RN3 C4 C3 SING N N 41 RN3 C26 N4 SING N N 42 RN3 C26 O7 DOUB N N 43 RN3 C41 C14 SING Y N 44 RN3 C41 C16 DOUB Y N 45 RN3 C3 C2 SING N N 46 RN3 C14 C15 DOUB Y N 47 RN3 N4 C25 SING N N 48 RN3 N3 C18 SING N N 49 RN3 N3 C17 SING N N 50 RN3 C18 C19 SING N N 51 RN3 C20 C21 SING N N 52 RN3 C20 C19 SING N N 53 RN3 C16 C17 SING N N 54 RN3 C16 S SING Y N 55 RN3 C21 C22 SING N N 56 RN3 C2 N1 DOUB Y N 57 RN3 C2 N7 SING Y N 58 RN3 C17 O8 DOUB N N 59 RN3 C25 C24 SING N N 60 RN3 C15 N7 SING N N 61 RN3 C15 S SING Y N 62 RN3 C23 C24 SING N N 63 RN3 C23 C22 SING N N 64 RN3 N1 N SING Y N 65 RN3 N7 C1 SING Y N 66 RN3 C1 N DOUB Y N 67 RN3 C1 C SING N N 68 RN3 C H1 SING N N 69 RN3 C H2 SING N N 70 RN3 C H3 SING N N 71 RN3 C10 H4 SING N N 72 RN3 C12 H5 SING N N 73 RN3 C13 H6 SING N N 74 RN3 C18 H7 SING N N 75 RN3 C18 H8 SING N N 76 RN3 C19 H9 SING N N 77 RN3 C19 H10 SING N N 78 RN3 C20 H11 SING N N 79 RN3 C20 H12 SING N N 80 RN3 C21 H13 SING N N 81 RN3 C21 H14 SING N N 82 RN3 C22 H15 SING N N 83 RN3 C22 H16 SING N N 84 RN3 C23 H17 SING N N 85 RN3 C23 H18 SING N N 86 RN3 C24 H19 SING N N 87 RN3 C24 H20 SING N N 88 RN3 C25 H21 SING N N 89 RN3 C25 H22 SING N N 90 RN3 C27 H23 SING N N 91 RN3 C27 H24 SING N N 92 RN3 C29 H25 SING N N 93 RN3 C3 H26 SING N N 94 RN3 C30 H27 SING N N 95 RN3 C31 H28 SING N N 96 RN3 C34 H29 SING N N 97 RN3 C35 H30 SING N N 98 RN3 C35 H31 SING N N 99 RN3 C36 H32 SING N N 100 RN3 C36 H33 SING N N 101 RN3 C4 H34 SING N N 102 RN3 C4 H35 SING N N 103 RN3 C42 H36 SING N N 104 RN3 C42 H37 SING N N 105 RN3 C42 H38 SING N N 106 RN3 C6 H39 SING N N 107 RN3 C6 H40 SING N N 108 RN3 C6 H41 SING N N 109 RN3 C9 H42 SING N N 110 RN3 N3 H43 SING N N 111 RN3 N4 H44 SING N N 112 RN3 N6 H45 SING N N 113 # 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 RN3 SMILES ACDLabs 12.01 "n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O" RN3 InChI InChI 1.03 ;InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1 ; RN3 InChIKey InChI 1.03 ZIHIUFZFPMILIG-VMPREFPWSA-N RN3 SMILES_CANONICAL CACTVS 3.385 "COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)c56" RN3 SMILES CACTVS 3.385 "COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56" RN3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=O)[C@H]5CCC(=O)NC5=O)-n6c(nnc6[C@@H](N=C2c7ccc(cc7)Cl)CC(=O)OC)C" RN3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=O)C5CCC(=O)NC5=O)-n6c(nnc6C(N=C2c7ccc(cc7)Cl)CC(=O)OC)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier RN3 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate" RN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;methyl 2-[(9~{S})-4-[8-[2-[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]octylcarbamoyl]-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RN3 "Create component" 2017-11-17 RCSB RN3 "Initial release" 2018-05-30 RCSB #