data_5N7 # _chem_comp.id 5N7 _chem_comp.name ;(13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H56 N10 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MI-133 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 829.022 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5N7 _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 5EG4 _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 5N7 C10 C1 C 0 1 N N N -23.728 -13.847 -27.256 -1.659 -1.620 2.520 C10 5N7 1 5N7 C11 C2 C 0 1 Y N N -24.043 -15.318 -27.266 -0.553 -2.553 2.096 C11 5N7 2 5N7 C12 C3 C 0 1 Y N N -23.028 -16.269 -27.253 0.722 -2.381 2.605 C12 5N7 3 5N7 C13 C4 C 0 1 Y N N -23.318 -17.619 -27.205 1.747 -3.217 2.210 C13 5N7 4 5N7 C14 C5 C 0 1 Y N N -24.638 -18.047 -27.166 1.495 -4.236 1.304 C14 5N7 5 5N7 C15 C6 C 0 1 Y N N -25.658 -17.107 -27.208 0.210 -4.420 0.808 C15 5N7 6 5N7 C1 C7 C 0 1 N N N -22.190 -13.789 -29.286 -3.390 -0.262 1.369 C1 5N7 7 5N7 N1 N1 N 0 1 N N N -18.238 -7.707 -32.802 -8.671 -4.758 -3.549 N1 5N7 8 5N7 O1 O1 O 0 1 N N N -23.727 -19.851 -25.124 4.037 -3.827 1.945 O1 5N7 9 5N7 C2 C8 C 0 1 N N N -19.843 -13.262 -29.745 -5.679 -0.763 0.700 C2 5N7 10 5N7 N2 N2 N 0 1 N N N -19.456 -8.705 -34.441 -8.976 -5.901 -1.551 N2 5N7 11 5N7 O2 O2 O 0 1 N N N -30.479 -17.425 -27.935 5.557 0.883 -2.563 O2 5N7 12 5N7 C3 C9 C 0 1 Y N N -19.577 -12.099 -30.671 -6.417 -1.838 -0.055 C3 5N7 13 5N7 N3 N3 N 0 1 N N N -24.966 -19.413 -26.981 2.541 -5.058 0.866 N3 5N7 14 5N7 O3 O3 O 0 1 N N N -25.350 -12.790 -35.436 -1.358 5.625 2.527 O3 5N7 15 5N7 C4 C10 C 0 1 Y N N -18.492 -11.254 -30.479 -6.922 -2.933 0.622 C4 5N7 16 5N7 N4 N4 N 0 1 N N N -27.359 -20.851 -24.498 6.351 -3.601 0.138 N4 5N7 17 5N7 O4 O4 O 0 1 N N N -26.771 -14.399 -34.214 0.728 5.438 1.162 O4 5N7 18 5N7 C5 C11 C 0 1 Y N N -18.284 -10.165 -31.304 -7.598 -3.921 -0.064 C5 5N7 19 5N7 N5 N5 N 0 1 N N N -29.726 -19.447 -24.861 7.257 -1.293 -1.263 N5 5N7 20 5N7 O5 O5 O 0 1 N N N -23.845 -11.973 -31.024 -0.810 0.842 -0.505 O5 5N7 21 5N7 C6 C12 C 0 1 Y N N -19.159 -9.894 -32.359 -7.774 -3.812 -1.444 C6 5N7 22 5N7 N6 N6 N 0 1 N N N -29.627 -15.587 -26.905 5.936 2.893 -1.623 N6 5N7 23 5N7 C7 C13 C 0 1 N N N -18.944 -8.727 -33.231 -8.500 -4.868 -2.186 C7 5N7 24 5N7 N7 N7 N 0 1 N N N -25.406 -12.768 -32.997 -0.569 3.421 1.745 N7 5N7 25 5N7 C8 C14 C 0 1 Y N N -20.242 -10.746 -32.555 -7.264 -2.705 -2.121 C8 5N7 26 5N7 N8 N8 N 0 1 N N N -24.357 -14.731 -34.302 -1.487 5.294 0.084 N8 5N7 27 5N7 C9 C15 C 0 1 Y N N -20.444 -11.831 -31.724 -6.593 -1.722 -1.423 C9 5N7 28 5N7 N9 N9 N 0 1 N N N -24.599 -13.494 -29.550 -1.142 0.628 1.703 N9 5N7 29 5N7 C16 C16 C 0 1 Y N N -25.358 -15.759 -27.253 -0.810 -3.575 1.202 C16 5N7 30 5N7 C17 C17 C 0 1 N N N -24.580 -20.186 -25.943 3.812 -4.754 1.196 C17 5N7 31 5N7 C18 C18 C 0 1 N N N -25.313 -21.498 -25.830 4.952 -5.563 0.638 C18 5N7 32 5N7 C19 C19 C 0 1 N N N -26.033 -21.565 -24.501 6.275 -4.838 0.887 C19 5N7 33 5N7 C20 C20 C 0 1 N N N -27.302 -19.382 -24.219 6.856 -2.454 0.860 C20 5N7 34 5N7 C21 C21 C 0 1 N N N -28.466 -18.691 -24.970 7.834 -1.650 0.006 C21 5N7 35 5N7 C22 C22 C 0 1 N N N -30.876 -18.740 -25.461 7.916 -0.284 -2.050 C22 5N7 36 5N7 C23 C23 C 0 1 N N N -30.757 -17.226 -25.568 7.666 1.125 -1.518 C23 5N7 37 5N7 C24 C24 C 0 1 N N N -30.259 -16.776 -26.915 6.308 1.609 -1.946 C24 5N7 38 5N7 C25 C25 C 0 1 Y N N -28.900 -14.976 -27.951 4.545 3.024 -1.386 C25 5N7 39 5N7 C26 C26 C 0 1 Y N N -28.520 -15.638 -29.111 3.652 2.206 -2.062 C26 5N7 40 5N7 C27 C27 C 0 1 Y N N -27.924 -14.940 -30.145 2.296 2.304 -1.799 C27 5N7 41 5N7 C28 C28 C 0 1 Y N N -27.713 -13.570 -30.061 1.837 3.209 -0.860 C28 5N7 42 5N7 C29 C29 C 0 1 Y N N -28.096 -12.921 -28.897 2.726 4.052 -0.216 C29 5N7 43 5N7 C30 C30 C 0 1 Y N N -28.678 -13.611 -27.851 4.081 3.962 -0.477 C30 5N7 44 5N7 C31 C31 C 0 1 N N N -27.115 -12.804 -31.216 0.373 3.249 -0.507 C31 5N7 45 5N7 C32 C32 C 0 1 N N R -25.737 -13.304 -31.678 0.162 2.538 0.833 C32 5N7 46 5N7 C33 C33 C 0 1 N N N -22.918 -14.461 -34.462 -2.917 4.977 0.064 C33 5N7 47 5N7 C34 C34 C 0 1 N N N -22.134 -15.163 -33.360 -3.658 6.016 -0.781 C34 5N7 48 5N7 C35 C35 C 0 1 N N N -20.628 -14.981 -33.541 -5.152 5.685 -0.803 C35 5N7 49 5N7 C36 C36 C 0 1 N N N -20.179 -15.451 -34.913 -5.357 4.295 -1.409 C36 5N7 50 5N7 C37 C37 C 0 1 N N N -20.952 -14.736 -36.003 -4.616 3.256 -0.564 C37 5N7 51 5N7 C38 C38 C 0 1 N N N -22.456 -14.932 -35.831 -3.123 3.587 -0.542 C38 5N7 52 5N7 C39 C39 C 0 1 N N N -24.638 -12.861 -30.721 -0.630 1.275 0.614 C39 5N7 53 5N7 C40 C40 C 0 1 N N N -29.571 -20.762 -25.490 6.651 -2.390 -1.972 C40 5N7 54 5N7 C41 C41 C 0 1 N N N -28.117 -21.079 -25.758 6.850 -3.706 -1.216 C41 5N7 55 5N7 C C42 C 0 1 N N S -23.475 -13.259 -28.654 -1.921 -0.597 1.412 C 5N7 56 5N7 N N10 N 0 1 N N N -21.096 -13.077 -29.027 -4.251 -1.088 0.741 N 5N7 57 5N7 O O6 O 0 1 N N N -22.211 -14.773 -30.034 -3.798 0.749 1.901 O 5N7 58 5N7 S S1 S 0 1 N N N -25.555 -13.660 -34.322 -0.606 5.053 1.465 S 5N7 59 5N7 H1 H1 H 0 1 N N N -22.827 -13.689 -26.645 -2.567 -2.194 2.707 H1 5N7 60 5N7 H2 H2 H 0 1 N N N -24.577 -13.313 -26.803 -1.365 -1.100 3.432 H2 5N7 61 5N7 H3 H3 H 0 1 N N N -21.997 -15.947 -27.281 0.916 -1.589 3.314 H3 5N7 62 5N7 H4 H4 H 0 1 N N N -22.516 -18.343 -27.198 2.743 -3.077 2.606 H4 5N7 63 5N7 H5 H5 H 0 1 N N N -26.689 -17.430 -27.206 0.008 -5.224 0.116 H5 5N7 64 5N7 H6 H6 H 0 1 N N N -17.846 -7.722 -31.882 -9.147 -5.450 -4.035 H6 5N7 65 5N7 H7 H7 H 0 1 N N N -18.093 -6.915 -33.395 -8.317 -3.989 -4.022 H7 5N7 66 5N7 H8 H8 H 0 1 N N N -19.900 -14.188 -30.336 -5.820 0.195 0.199 H8 5N7 67 5N7 H9 H9 H 0 1 N N N -19.020 -13.340 -29.019 -6.067 -0.702 1.717 H9 5N7 68 5N7 H10 H10 H 0 1 N N N -19.968 -9.539 -34.646 -8.854 -5.978 -0.592 H10 5N7 69 5N7 H11 H11 H 0 1 N N N -25.534 -19.843 -27.682 2.351 -5.843 0.328 H11 5N7 70 5N7 H12 H12 H 0 1 N N N -17.800 -11.451 -29.673 -6.785 -3.016 1.690 H12 5N7 71 5N7 H14 H14 H 0 1 N N N -17.437 -9.517 -31.132 -7.991 -4.776 0.465 H14 5N7 72 5N7 H16 H16 H 0 1 N N N -29.679 -15.072 -26.050 6.560 3.632 -1.563 H16 5N7 73 5N7 H17 H17 H 0 1 N N N -24.448 -12.483 -32.954 -1.032 3.050 2.512 H17 5N7 74 5N7 H18 H18 H 0 1 N N N -20.931 -10.557 -33.365 -7.396 -2.616 -3.189 H18 5N7 75 5N7 H19 H19 H 0 1 N N N -24.579 -15.378 -35.031 -1.057 5.646 -0.711 H19 5N7 76 5N7 H20 H20 H 0 1 N N N -21.289 -12.481 -31.895 -6.197 -0.864 -1.946 H20 5N7 77 5N7 H21 H21 H 0 1 N N N -25.332 -14.122 -29.289 -1.003 0.949 2.608 H21 5N7 78 5N7 H22 H22 H 0 1 N N N -26.161 -15.037 -27.278 -1.807 -3.712 0.811 H22 5N7 79 5N7 H23 H23 H 0 1 N N N -26.045 -21.580 -26.647 4.977 -6.538 1.124 H23 5N7 80 5N7 H24 H24 H 0 1 N N N -24.593 -22.327 -25.898 4.810 -5.697 -0.435 H24 5N7 81 5N7 H25 H25 H 0 1 N N N -26.207 -22.622 -24.252 7.099 -5.486 0.589 H25 5N7 82 5N7 H26 H26 H 0 1 N N N -25.390 -21.109 -23.734 6.365 -4.616 1.951 H26 5N7 83 5N7 H27 H27 H 0 1 N N N -26.342 -18.975 -24.569 6.020 -1.815 1.143 H27 5N7 84 5N7 H28 H28 H 0 1 N N N -27.402 -19.206 -23.138 7.366 -2.796 1.761 H28 5N7 85 5N7 H29 H29 H 0 1 N N N -28.198 -18.601 -26.033 8.731 -2.246 -0.165 H29 5N7 86 5N7 H30 H30 H 0 1 N N N -28.617 -17.688 -24.544 8.110 -0.741 0.540 H30 5N7 87 5N7 H31 H31 H 0 1 N N N -31.763 -18.964 -24.850 8.989 -0.477 -2.045 H31 5N7 88 5N7 H32 H32 H 0 1 N N N -31.021 -19.137 -26.477 7.552 -0.342 -3.076 H32 5N7 89 5N7 H33 H33 H 0 1 N N N -30.056 -16.873 -24.798 7.718 1.114 -0.429 H33 5N7 90 5N7 H34 H34 H 0 1 N N N -31.748 -16.782 -25.393 8.427 1.800 -1.909 H34 5N7 91 5N7 H35 H35 H 0 1 N N N -28.690 -16.700 -29.206 4.013 1.495 -2.790 H35 5N7 92 5N7 H36 H36 H 0 1 N N N -27.617 -15.470 -31.034 1.597 1.674 -2.329 H36 5N7 93 5N7 H37 H37 H 0 1 N N N -27.936 -11.857 -28.806 2.361 4.781 0.492 H37 5N7 94 5N7 H38 H38 H 0 1 N N N -28.961 -13.085 -26.951 4.775 4.619 0.026 H38 5N7 95 5N7 H39 H39 H 0 1 N N N -27.013 -11.752 -30.912 0.046 4.286 -0.424 H39 5N7 96 5N7 H40 H40 H 0 1 N N N -27.807 -12.874 -32.068 -0.204 2.747 -1.284 H40 5N7 97 5N7 H41 H41 H 0 1 N N N -25.754 -14.403 -31.717 1.130 2.289 1.267 H41 5N7 98 5N7 H42 H42 H 0 1 N N N -22.741 -13.378 -34.384 -3.308 4.991 1.081 H42 5N7 99 5N7 H43 H43 H 0 1 N N N -22.430 -14.743 -32.387 -3.512 7.006 -0.349 H43 5N7 100 5N7 H44 H44 H 0 1 N N N -22.369 -16.237 -33.383 -3.268 6.002 -1.798 H44 5N7 101 5N7 H45 H45 H 0 1 N N N -20.101 -15.565 -32.772 -5.542 5.698 0.215 H45 5N7 102 5N7 H46 H46 H 0 1 N N N -20.379 -13.916 -33.428 -5.679 6.425 -1.404 H46 5N7 103 5N7 H47 H47 H 0 1 N N N -20.352 -16.534 -34.998 -6.421 4.059 -1.424 H47 5N7 104 5N7 H48 H48 H 0 1 N N N -19.106 -15.241 -35.034 -4.967 4.281 -2.426 H48 5N7 105 5N7 H49 H49 H 0 1 N N N -20.647 -15.137 -36.981 -5.006 3.270 0.453 H49 5N7 106 5N7 H50 H50 H 0 1 N N N -20.723 -13.661 -35.960 -4.762 2.266 -0.996 H50 5N7 107 5N7 H51 H51 H 0 1 N N N -22.984 -14.356 -36.606 -2.733 3.573 -1.560 H51 5N7 108 5N7 H52 H52 H 0 1 N N N -22.694 -16.000 -35.942 -2.595 2.847 0.059 H52 5N7 109 5N7 H53 H53 H 0 1 N N N -30.120 -20.770 -26.443 5.584 -2.199 -2.084 H53 5N7 110 5N7 H54 H54 H 0 1 N N N -29.987 -21.530 -24.821 7.105 -2.473 -2.960 H54 5N7 111 5N7 H55 H55 H 0 1 N N N -28.015 -22.129 -26.071 7.913 -3.947 -1.189 H55 5N7 112 5N7 H56 H56 H 0 1 N N N -27.731 -20.421 -26.551 6.316 -4.502 -1.735 H56 5N7 113 5N7 H57 H57 H 0 1 N N N -23.355 -12.172 -28.532 -1.613 -1.010 0.452 H57 5N7 114 5N7 H58 H58 H 0 1 N N N -21.136 -12.384 -28.307 -3.925 -1.896 0.317 H58 5N7 115 # # 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 5N7 C37 C38 SING N N 1 5N7 C37 C36 SING N N 2 5N7 C38 C33 SING N N 3 5N7 O3 S DOUB N N 4 5N7 C36 C35 SING N N 5 5N7 C33 N8 SING N N 6 5N7 C33 C34 SING N N 7 5N7 N2 C7 DOUB N N 8 5N7 S N8 SING N N 9 5N7 S O4 DOUB N N 10 5N7 S N7 SING N N 11 5N7 C35 C34 SING N N 12 5N7 C7 N1 SING N N 13 5N7 C7 C6 SING N N 14 5N7 N7 C32 SING N N 15 5N7 C8 C6 DOUB Y N 16 5N7 C8 C9 SING Y N 17 5N7 C6 C5 SING Y N 18 5N7 C9 C3 DOUB Y N 19 5N7 C32 C31 SING N N 20 5N7 C32 C39 SING N N 21 5N7 C5 C4 DOUB Y N 22 5N7 C31 C28 SING N N 23 5N7 O5 C39 DOUB N N 24 5N7 C39 N9 SING N N 25 5N7 C3 C4 SING Y N 26 5N7 C3 C2 SING N N 27 5N7 C27 C28 DOUB Y N 28 5N7 C27 C26 SING Y N 29 5N7 C28 C29 SING Y N 30 5N7 O C1 DOUB N N 31 5N7 C2 N SING N N 32 5N7 N9 C SING N N 33 5N7 C1 N SING N N 34 5N7 C1 C SING N N 35 5N7 C26 C25 DOUB Y N 36 5N7 C29 C30 DOUB Y N 37 5N7 C C10 SING N N 38 5N7 C25 C30 SING Y N 39 5N7 C25 N6 SING N N 40 5N7 O2 C24 DOUB N N 41 5N7 C11 C10 SING N N 42 5N7 C11 C12 DOUB Y N 43 5N7 C11 C16 SING Y N 44 5N7 C12 C13 SING Y N 45 5N7 C16 C15 DOUB Y N 46 5N7 C15 C14 SING Y N 47 5N7 C13 C14 DOUB Y N 48 5N7 C14 N3 SING N N 49 5N7 N3 C17 SING N N 50 5N7 C24 N6 SING N N 51 5N7 C24 C23 SING N N 52 5N7 C17 C18 SING N N 53 5N7 C17 O1 DOUB N N 54 5N7 C18 C19 SING N N 55 5N7 C41 C40 SING N N 56 5N7 C41 N4 SING N N 57 5N7 C23 C22 SING N N 58 5N7 C40 N5 SING N N 59 5N7 C22 N5 SING N N 60 5N7 C21 N5 SING N N 61 5N7 C21 C20 SING N N 62 5N7 C19 N4 SING N N 63 5N7 N4 C20 SING N N 64 5N7 C10 H1 SING N N 65 5N7 C10 H2 SING N N 66 5N7 C12 H3 SING N N 67 5N7 C13 H4 SING N N 68 5N7 C15 H5 SING N N 69 5N7 N1 H6 SING N N 70 5N7 N1 H7 SING N N 71 5N7 C2 H8 SING N N 72 5N7 C2 H9 SING N N 73 5N7 N2 H10 SING N N 74 5N7 N3 H11 SING N N 75 5N7 C4 H12 SING N N 76 5N7 C5 H14 SING N N 77 5N7 N6 H16 SING N N 78 5N7 N7 H17 SING N N 79 5N7 C8 H18 SING N N 80 5N7 N8 H19 SING N N 81 5N7 C9 H20 SING N N 82 5N7 N9 H21 SING N N 83 5N7 C16 H22 SING N N 84 5N7 C18 H23 SING N N 85 5N7 C18 H24 SING N N 86 5N7 C19 H25 SING N N 87 5N7 C19 H26 SING N N 88 5N7 C20 H27 SING N N 89 5N7 C20 H28 SING N N 90 5N7 C21 H29 SING N N 91 5N7 C21 H30 SING N N 92 5N7 C22 H31 SING N N 93 5N7 C22 H32 SING N N 94 5N7 C23 H33 SING N N 95 5N7 C23 H34 SING N N 96 5N7 C26 H35 SING N N 97 5N7 C27 H36 SING N N 98 5N7 C29 H37 SING N N 99 5N7 C30 H38 SING N N 100 5N7 C31 H39 SING N N 101 5N7 C31 H40 SING N N 102 5N7 C32 H41 SING N N 103 5N7 C33 H42 SING N N 104 5N7 C34 H43 SING N N 105 5N7 C34 H44 SING N N 106 5N7 C35 H45 SING N N 107 5N7 C35 H46 SING N N 108 5N7 C36 H47 SING N N 109 5N7 C36 H48 SING N N 110 5N7 C37 H49 SING N N 111 5N7 C37 H50 SING N N 112 5N7 C38 H51 SING N N 113 5N7 C38 H52 SING N N 114 5N7 C40 H53 SING N N 115 5N7 C40 H54 SING N N 116 5N7 C41 H55 SING N N 117 5N7 C41 H56 SING N N 118 5N7 C H57 SING N N 119 5N7 N H58 SING N N 120 # # 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 5N7 InChI InChI 1.03 "InChI=1S/C42H56N10O6S/c43-40(44)32-12-6-31(7-13-32)28-45-41(55)36-26-29-8-14-33(15-9-29)46-38(53)18-20-51-22-24-52(25-23-51)21-19-39(54)47-34-16-10-30(11-17-34)27-37(42(56)48-36)50-59(57,58)49-35-4-2-1-3-5-35/h6-17,35-37,49-50H,1-5,18-28H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,56)/t36-,37+/m0/s1" 5N7 InChIKey InChI 1.03 HGZHCKIUQIEHRY-PQQNNWGCSA-N 5N7 SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1" 5N7 SMILES CACTVS 3.385 "NC(=N)c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1" 5N7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](C(=O)N2)NS(=O)(=O)NC6CCCCC6)CC4)/N" 5N7 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2ccc1CC(C(=O)NC(Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)N2)CC4)C(=O)NCc5ccc(cc5)C(=N)N)NS(=O)(=O)NC6CCCCC6" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5N7 "Create component" 2015-10-27 EBI 5N7 "Initial release" 2016-07-13 RCSB 5N7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5N7 _pdbx_chem_comp_synonyms.name MI-133 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##