data_7MM # _chem_comp.id 7MM _chem_comp.name "methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H65 F N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-02 _chem_comp.pdbx_modified_date 2020-05-08 _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 821.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MM _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 6MN9 _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 7MM C1 C1 C 0 1 N N N -22.285 7.624 -19.005 8.675 1.361 -2.450 C1 7MM 1 7MM N3 N1 N 0 1 N N N -8.398 10.278 -31.226 -9.042 -0.811 -0.488 N3 7MM 2 7MM C12 C2 C 0 1 N N N -15.779 10.777 -24.555 1.048 0.032 -1.916 C12 7MM 3 7MM C18 C3 C 0 1 N N N -8.630 10.029 -29.159 -7.117 -1.429 0.034 C18 7MM 4 7MM C21 C4 C 0 1 N N N -7.019 9.535 -33.108 -11.326 -0.482 0.402 C21 7MM 5 7MM C22 C5 C 0 1 N N N -6.599 10.011 -34.511 -12.498 0.477 0.182 C22 7MM 6 7MM C25 C6 C 0 1 N N N -7.616 9.678 -35.591 -13.654 0.090 1.106 C25 7MM 7 7MM C28 C7 C 0 1 N N N -7.122 6.219 -37.911 -16.854 2.876 1.641 C28 7MM 8 7MM C35 C8 C 0 1 N N N -18.288 9.820 -22.892 3.701 2.558 -1.074 C35 7MM 9 7MM C36 C9 C 0 1 N N N -18.817 8.739 -21.953 5.020 2.376 -0.319 C36 7MM 10 7MM C40 C10 C 0 1 N N N -17.553 5.933 -17.808 9.917 3.607 0.849 C40 7MM 11 7MM C42 C11 C 0 1 Y N N -19.912 10.526 -17.986 6.400 1.078 1.972 C42 7MM 12 7MM C44 C12 C 0 1 Y N N -19.910 10.406 -15.580 6.422 -1.004 3.154 C44 7MM 13 7MM C46 C13 C 0 1 Y N N -19.707 8.401 -16.910 7.251 -0.891 0.907 C46 7MM 14 7MM F F1 F 0 1 N N N -19.675 8.298 -14.574 7.285 -2.940 2.095 F 7MM 15 7MM C45 C14 C 0 1 Y N N -19.770 9.047 -15.702 6.988 -1.623 2.052 C45 7MM 16 7MM C43 C15 C 0 1 Y N N -19.985 11.148 -16.747 6.128 0.346 3.112 C43 7MM 17 7MM C41 C16 C 0 1 Y N N -19.772 9.138 -18.089 6.961 0.461 0.870 C41 7MM 18 7MM C7 C17 C 0 1 N N S -19.787 8.444 -19.461 7.257 1.260 -0.373 C7 7MM 19 7MM C37 C18 C 0 1 N N N -19.216 6.992 -19.427 7.868 2.607 0.021 C37 7MM 20 7MM N5 N2 N 0 1 N N N -17.833 6.815 -18.960 9.101 2.380 0.786 N5 7MM 21 7MM C39 C19 C 0 1 N N N -16.301 5.448 -18.545 10.202 3.278 2.321 C39 7MM 22 7MM C38 C20 C 0 1 N N N -16.834 6.126 -19.810 8.862 2.532 2.233 C38 7MM 23 7MM C C21 C 0 1 N N R -21.313 8.350 -19.954 8.244 0.490 -1.252 C 7MM 24 7MM C4 C22 C 0 1 N N S -22.148 9.565 -20.374 9.523 0.174 -0.456 C4 7MM 25 7MM N N3 N 0 1 N N N -21.837 10.076 -21.706 9.741 -1.274 -0.416 N 7MM 26 7MM C5 C23 C 0 1 N N N -21.722 11.390 -21.991 10.479 -1.817 0.573 C5 7MM 27 7MM O1 O1 O 0 1 N N N -21.709 12.285 -21.172 10.962 -1.106 1.431 O1 7MM 28 7MM O O2 O 0 1 N N N -21.648 11.575 -23.315 10.679 -3.148 0.610 O 7MM 29 7MM C6 C24 C 0 1 N N N -21.498 12.947 -23.752 11.483 -3.663 1.704 C6 7MM 30 7MM C3 C25 C 0 1 N N N -23.622 9.151 -20.268 10.686 0.863 -1.199 C3 7MM 31 7MM C2 C26 C 0 1 N N N -23.616 7.752 -19.694 10.172 1.019 -2.653 C2 7MM 32 7MM C8 C27 C 0 1 N N N -18.921 9.295 -20.538 5.960 1.496 -1.148 C8 7MM 33 7MM N1 N4 N 0 1 N N N -16.964 10.303 -22.467 3.088 1.246 -1.313 N1 7MM 34 7MM C10 C28 C 0 1 N N N -17.047 10.823 -21.098 3.951 0.400 -2.147 C10 7MM 35 7MM C9 C29 C 0 1 N N N -17.524 9.753 -20.129 5.277 0.153 -1.424 C9 7MM 36 7MM C11 C30 C 0 1 N N N -16.476 11.372 -23.346 1.754 1.389 -1.912 C11 7MM 37 7MM C34 C31 C 0 1 N N N -14.376 10.186 -24.239 -0.313 0.044 -2.635 C34 7MM 38 7MM N2 N5 N 0 1 N N N -13.788 11.184 -25.146 -0.896 0.370 -1.314 N2 7MM 39 7MM C13 C32 C 0 1 N N N -15.076 11.798 -25.498 0.255 -0.259 -0.629 C13 7MM 40 7MM C14 C33 C 0 1 Y N N -12.581 11.169 -25.822 -2.068 -0.355 -1.091 C14 7MM 41 7MM C33 C34 C 0 1 Y N N -12.335 12.060 -26.875 -2.374 -0.809 0.186 C33 7MM 42 7MM C32 C35 C 0 1 Y N N -11.111 12.061 -27.524 -3.537 -1.521 0.404 C32 7MM 43 7MM C17 C36 C 0 1 Y N N -10.117 11.195 -27.102 -4.396 -1.783 -0.647 C17 7MM 44 7MM C16 C37 C 0 1 Y N N -10.346 10.297 -26.073 -4.095 -1.334 -1.920 C16 7MM 45 7MM C15 C38 C 0 1 Y N N -11.576 10.282 -25.444 -2.934 -0.620 -2.145 C15 7MM 46 7MM S S1 S 0 1 N N N -8.522 11.251 -27.860 -5.879 -2.694 -0.365 S 7MM 47 7MM O3 O3 O 0 1 N N N -7.561 10.804 -26.891 -5.590 -3.487 0.778 O3 7MM 48 7MM O4 O4 O 0 1 N N N -8.349 12.549 -28.457 -6.166 -3.294 -1.621 O4 7MM 49 7MM C31 C39 C 0 1 N N N -7.458 9.936 -30.149 -8.534 -1.981 0.245 C31 7MM 50 7MM C19 C40 C 0 1 N N N -9.586 10.248 -30.360 -7.752 -0.760 -1.192 C19 7MM 51 7MM C20 C41 C 0 1 N N N -8.291 10.172 -32.565 -10.187 -0.101 -0.508 C20 7MM 52 7MM O2 O5 O 0 1 N N N -9.196 10.522 -33.301 -10.301 0.844 -1.260 O2 7MM 53 7MM N4 N6 N 0 1 N N N -7.304 8.515 -36.434 -14.779 1.011 0.894 N4 7MM 54 7MM C30 C42 C 0 1 N N N -7.107 7.291 -35.634 -15.985 0.536 1.584 C30 7MM 55 7MM C29 C43 C 0 1 N N N -7.352 6.007 -36.423 -17.169 1.436 1.224 C29 7MM 56 7MM C27 C44 C 0 1 N N N -8.057 7.286 -38.455 -15.567 3.330 0.946 C27 7MM 57 7MM C26 C45 C 0 1 N N N -8.411 8.301 -37.384 -14.430 2.374 1.314 C26 7MM 58 7MM H2 H1 H 0 1 N N N -22.004 6.567 -18.888 8.100 1.099 -3.338 H2 7MM 59 7MM H3 H2 H 0 1 N N N -22.306 8.109 -18.018 8.554 2.419 -2.217 H3 7MM 60 7MM H19 H3 H 0 1 N N N -16.414 10.069 -25.108 1.700 -0.785 -2.226 H19 7MM 61 7MM H24 H4 H 0 1 N N N -8.820 9.054 -28.687 -6.789 -0.734 0.807 H24 7MM 62 7MM H28 H5 H 0 1 N N N -7.173 8.447 -33.149 -10.998 -0.422 1.440 H28 7MM 63 7MM H27 H6 H 0 1 N N N -6.199 9.763 -32.411 -11.644 -1.501 0.180 H27 7MM 64 7MM H30 H7 H 0 1 N N N -5.644 9.530 -34.771 -12.180 1.496 0.404 H30 7MM 65 7MM H29 H8 H 0 1 N N N -6.465 11.102 -34.483 -12.826 0.417 -0.856 H29 7MM 66 7MM H36 H9 H 0 1 N N N -7.708 10.555 -36.248 -13.972 -0.928 0.884 H36 7MM 67 7MM H35 H10 H 0 1 N N N -8.580 9.487 -35.098 -13.325 0.151 2.143 H35 7MM 68 7MM H42 H11 H 0 1 N N N -7.306 5.274 -38.443 -17.676 3.528 1.347 H42 7MM 69 7MM H41 H12 H 0 1 N N N -6.081 6.535 -38.074 -16.721 2.921 2.722 H41 7MM 70 7MM H53 H13 H 0 1 N N N -18.992 10.665 -22.897 3.025 3.173 -0.479 H53 7MM 71 7MM H54 H14 H 0 1 N N N -18.208 9.404 -23.907 3.893 3.048 -2.028 H54 7MM 72 7MM H55 H15 H 0 1 N N N -19.812 8.414 -22.292 5.483 3.349 -0.156 H55 7MM 73 7MM H56 H16 H 0 1 N N N -18.129 7.881 -21.959 4.827 1.898 0.641 H56 7MM 74 7MM H64 H17 H 0 1 N N N -17.351 6.464 -16.866 10.804 3.572 0.216 H64 7MM 75 7MM H63 H18 H 0 1 N N N -18.311 5.154 -17.635 9.338 4.521 0.712 H63 7MM 76 7MM H65 H19 H 0 1 N N N -19.964 11.123 -18.884 6.170 2.133 1.940 H65 7MM 77 7MM H67 H20 H 0 1 N N N -19.960 10.880 -14.611 6.209 -1.576 4.045 H67 7MM 78 7MM H68 H21 H 0 1 N N N -19.607 7.326 -16.946 7.692 -1.372 0.047 H68 7MM 79 7MM H66 H22 H 0 1 N N N -20.101 12.220 -16.693 5.686 0.828 3.971 H66 7MM 80 7MM H57 H23 H 0 1 N N N -19.865 6.399 -18.766 8.097 3.179 -0.878 H57 7MM 81 7MM H58 H24 H 0 1 N N N -19.271 6.593 -20.450 7.158 3.163 0.634 H58 7MM 82 7MM H62 H26 H 0 1 N N N -16.211 4.354 -18.618 11.065 2.629 2.474 H62 7MM 83 7MM H61 H27 H 0 1 N N N -15.358 5.869 -18.166 10.193 4.144 2.982 H61 7MM 84 7MM H60 H28 H 0 1 N N N -17.264 5.436 -20.551 8.001 3.159 2.467 H60 7MM 85 7MM H59 H29 H 0 1 N N N -16.116 6.796 -20.306 8.854 1.586 2.774 H59 7MM 86 7MM H H30 H 0 1 N N N -21.268 7.714 -20.851 7.786 -0.433 -1.607 H 7MM 87 7MM H1 H31 H 0 1 N N N -21.971 10.364 -19.640 9.441 0.568 0.557 H1 7MM 88 7MM H8 H32 H 0 1 N N N -21.702 9.417 -22.446 9.355 -1.842 -1.101 H8 7MM 89 7MM H9 H33 H 0 1 N N N -21.448 12.979 -24.850 11.566 -4.747 1.615 H9 7MM 90 7MM H10 H34 H 0 1 N N N -22.359 13.538 -23.407 12.477 -3.218 1.665 H10 7MM 91 7MM H11 H35 H 0 1 N N N -20.573 13.367 -23.331 11.010 -3.412 2.652 H11 7MM 92 7MM H6 H36 H 0 1 N N N -24.166 9.836 -19.601 10.892 1.841 -0.762 H6 7MM 93 7MM H7 H37 H 0 1 N N N -24.094 9.155 -21.262 11.579 0.238 -1.174 H7 7MM 94 7MM H4 H38 H 0 1 N N N -24.438 7.625 -18.975 10.282 0.085 -3.204 H4 7MM 95 7MM H5 H39 H 0 1 N N N -23.711 7.004 -20.495 10.692 1.832 -3.162 H5 7MM 96 7MM H12 H40 H 0 1 N N N -19.494 10.227 -20.650 6.184 1.992 -2.093 H12 7MM 97 7MM H15 H42 H 0 1 N N N -16.051 11.171 -20.786 3.456 -0.553 -2.332 H15 7MM 98 7MM H16 H43 H 0 1 N N N -17.753 11.666 -21.077 4.142 0.900 -3.096 H16 7MM 99 7MM H14 H44 H 0 1 N N N -16.833 8.897 -20.156 5.924 -0.461 -2.050 H14 7MM 100 7MM H13 H45 H 0 1 N N N -17.556 10.167 -19.110 5.088 -0.359 -0.481 H13 7MM 101 7MM H17 H46 H 0 1 N N N -15.766 12.003 -22.791 1.852 1.751 -2.935 H17 7MM 102 7MM H18 H47 H 0 1 N N N -17.327 11.984 -23.681 1.169 2.101 -1.329 H18 7MM 103 7MM H51 H48 H 0 1 N N N -14.239 9.143 -24.561 -0.415 0.843 -3.369 H51 7MM 104 7MM H52 H49 H 0 1 N N N -14.066 10.289 -23.189 -0.615 -0.930 -3.021 H52 7MM 105 7MM H21 H50 H 0 1 N N N -15.178 12.848 -25.188 0.119 -1.321 -0.427 H21 7MM 106 7MM H20 H51 H 0 1 N N N -15.351 11.701 -26.559 0.608 0.299 0.239 H20 7MM 107 7MM H50 H52 H 0 1 N N N -13.105 12.751 -27.183 -1.703 -0.605 1.007 H50 7MM 108 7MM H49 H53 H 0 1 N N N -10.934 12.732 -28.352 -3.776 -1.874 1.396 H49 7MM 109 7MM H23 H54 H 0 1 N N N -9.569 9.613 -25.764 -4.768 -1.540 -2.739 H23 7MM 110 7MM H22 H55 H 0 1 N N N -11.760 9.574 -24.650 -2.701 -0.266 -3.138 H22 7MM 111 7MM H48 H56 H 0 1 N N N -7.012 8.934 -30.234 -8.840 -2.004 1.291 H48 7MM 112 7MM H47 H57 H 0 1 N N N -6.663 10.678 -29.985 -8.713 -2.925 -0.269 H47 7MM 113 7MM H26 H58 H 0 1 N N N -10.153 11.190 -30.328 -7.722 -1.380 -2.089 H26 7MM 114 7MM H25 H59 H 0 1 N N N -10.274 9.412 -30.556 -7.392 0.254 -1.368 H25 7MM 115 7MM H46 H61 H 0 1 N N N -6.072 7.280 -35.262 -16.200 -0.488 1.275 H46 7MM 116 7MM H45 H62 H 0 1 N N N -7.802 7.315 -34.782 -15.822 0.563 2.661 H45 7MM 117 7MM H44 H63 H 0 1 N N N -8.391 5.682 -36.264 -18.060 1.092 1.748 H44 7MM 118 7MM H43 H64 H 0 1 N N N -6.664 5.228 -36.062 -17.341 1.399 0.148 H43 7MM 119 7MM H40 H65 H 0 1 N N N -7.564 7.803 -39.291 -15.714 3.322 -0.134 H40 7MM 120 7MM H39 H66 H 0 1 N N N -8.979 6.806 -38.814 -15.314 4.339 1.272 H39 7MM 121 7MM H38 H67 H 0 1 N N N -8.652 9.258 -37.869 -14.274 2.393 2.393 H38 7MM 122 7MM H37 H68 H 0 1 N N N -9.289 7.939 -36.829 -13.515 2.687 0.810 H37 7MM 123 # # 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 7MM C27 C28 SING N N 1 7MM C27 C26 SING N N 2 7MM C28 C29 SING N N 3 7MM C26 N4 SING N N 4 7MM N4 C30 SING N N 5 7MM N4 C25 SING N N 6 7MM C29 C30 SING N N 7 7MM C25 C22 SING N N 8 7MM C22 C21 SING N N 9 7MM O2 C20 DOUB N N 10 7MM C21 C20 SING N N 11 7MM C20 N3 SING N N 12 7MM N3 C19 SING N N 13 7MM N3 C31 SING N N 14 7MM C19 C18 SING N N 15 7MM C31 C18 SING N N 16 7MM C18 S SING N N 17 7MM O4 S DOUB N N 18 7MM S C17 SING N N 19 7MM S O3 DOUB N N 20 7MM C32 C17 DOUB Y N 21 7MM C32 C33 SING Y N 22 7MM C17 C16 SING Y N 23 7MM C33 C14 DOUB Y N 24 7MM C16 C15 DOUB Y N 25 7MM C14 C15 SING Y N 26 7MM C14 N2 SING N N 27 7MM C13 N2 SING N N 28 7MM C13 C12 SING N N 29 7MM N2 C34 SING N N 30 7MM C12 C34 SING N N 31 7MM C12 C11 SING N N 32 7MM C6 O SING N N 33 7MM C11 N1 SING N N 34 7MM O C5 SING N N 35 7MM C35 N1 SING N N 36 7MM C35 C36 SING N N 37 7MM N1 C10 SING N N 38 7MM C5 N SING N N 39 7MM C5 O1 DOUB N N 40 7MM C36 C8 SING N N 41 7MM N C4 SING N N 42 7MM C10 C9 SING N N 43 7MM C8 C9 SING N N 44 7MM C8 C7 SING N N 45 7MM C4 C3 SING N N 46 7MM C4 C SING N N 47 7MM C3 C2 SING N N 48 7MM C C7 SING N N 49 7MM C C1 SING N N 50 7MM C38 N5 SING N N 51 7MM C38 C39 SING N N 52 7MM C2 C1 SING N N 53 7MM C7 C37 SING N N 54 7MM C7 C41 SING N N 55 7MM C37 N5 SING N N 56 7MM N5 C40 SING N N 57 7MM C39 C40 SING N N 58 7MM C41 C42 DOUB Y N 59 7MM C41 C46 SING Y N 60 7MM C42 C43 SING Y N 61 7MM C46 C45 DOUB Y N 62 7MM C43 C44 DOUB Y N 63 7MM C45 C44 SING Y N 64 7MM C45 F SING N N 65 7MM C1 H2 SING N N 66 7MM C1 H3 SING N N 67 7MM C12 H19 SING N N 68 7MM C18 H24 SING N N 69 7MM C21 H28 SING N N 70 7MM C21 H27 SING N N 71 7MM C22 H30 SING N N 72 7MM C22 H29 SING N N 73 7MM C25 H36 SING N N 74 7MM C25 H35 SING N N 75 7MM C28 H42 SING N N 76 7MM C28 H41 SING N N 77 7MM C35 H53 SING N N 78 7MM C35 H54 SING N N 79 7MM C36 H55 SING N N 80 7MM C36 H56 SING N N 81 7MM C40 H64 SING N N 82 7MM C40 H63 SING N N 83 7MM C42 H65 SING N N 84 7MM C44 H67 SING N N 85 7MM C46 H68 SING N N 86 7MM C43 H66 SING N N 87 7MM C37 H57 SING N N 88 7MM C37 H58 SING N N 89 7MM C39 H62 SING N N 90 7MM C39 H61 SING N N 91 7MM C38 H60 SING N N 92 7MM C38 H59 SING N N 93 7MM C H SING N N 94 7MM C4 H1 SING N N 95 7MM N H8 SING N N 96 7MM C6 H9 SING N N 97 7MM C6 H10 SING N N 98 7MM C6 H11 SING N N 99 7MM C3 H6 SING N N 100 7MM C3 H7 SING N N 101 7MM C2 H4 SING N N 102 7MM C2 H5 SING N N 103 7MM C8 H12 SING N N 104 7MM C10 H15 SING N N 105 7MM C10 H16 SING N N 106 7MM C9 H14 SING N N 107 7MM C9 H13 SING N N 108 7MM C11 H17 SING N N 109 7MM C11 H18 SING N N 110 7MM C34 H51 SING N N 111 7MM C34 H52 SING N N 112 7MM C13 H21 SING N N 113 7MM C13 H20 SING N N 114 7MM C33 H50 SING N N 115 7MM C32 H49 SING N N 116 7MM C16 H23 SING N N 117 7MM C15 H22 SING N N 118 7MM C31 H48 SING N N 119 7MM C31 H47 SING N N 120 7MM C19 H26 SING N N 121 7MM C19 H25 SING N N 122 7MM C30 H46 SING N N 123 7MM C30 H45 SING N N 124 7MM C29 H44 SING N N 125 7MM C29 H43 SING N N 126 7MM C27 H40 SING N N 127 7MM C27 H39 SING N N 128 7MM C26 H38 SING N N 129 7MM C26 H37 SING N N 130 # # 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 7MM SMILES ACDLabs 12.01 "C8C(C(c1cccc(c1)F)(CN2CCC2)C3CCN(CC3)CC4CN(C4)c5ccc(cc5)S(C6CN(C6)C(CCCN7CCCCC7)=O)(=O)=O)C(CC8)NC(=O)OC" 7MM InChI InChI 1.03 "InChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1" 7MM InChIKey InChI 1.03 GTVICCKPEJAQFU-WRQZLFHVSA-N 7MM SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H]1CCC[C@@H]1[C@@](CN2CCC2)(C3CCN(CC3)CC4CN(C4)c5ccc(cc5)[S](=O)(=O)C6CN(C6)C(=O)CCCN7CCCCC7)c8cccc(F)c8" 7MM SMILES CACTVS 3.385 "COC(=O)N[CH]1CCC[CH]1[C](CN2CCC2)(C3CCN(CC3)CC4CN(C4)c5ccc(cc5)[S](=O)(=O)C6CN(C6)C(=O)CCCN7CCCCC7)c8cccc(F)c8" 7MM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)N[C@H]1CCC[C@@H]1[C@](CN2CCC2)(c3cccc(c3)F)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)C7CN(C7)C(=O)CCCN8CCCCC8" 7MM SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)NC1CCCC1C(CN2CCC2)(c3cccc(c3)F)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)C7CN(C7)C(=O)CCCN8CCCCC8" # # 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 7MM "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate" 7MM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(1~{S},2~{R})-2-[(1~{S})-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MM "Create component" 2018-10-02 RCSB 7MM "Initial release" 2020-05-13 RCSB ##