data_F0E # _chem_comp.id F0E _chem_comp.name "cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H55 N11 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "HYDROXYETHYLAMINE BACE INHIBITOR" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 842.000 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0E _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 6GJD _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 F0E C10 C1 C 0 1 N N N 22.034 6.713 44.807 11.038 -6.191 -1.254 C10 F0E 1 F0E C11 C2 C 0 1 N N N 23.523 6.407 45.000 12.097 -7.278 -1.449 C11 F0E 2 F0E C12 C3 C 0 1 N N N 23.957 4.961 44.762 13.431 -6.628 -1.824 C12 F0E 3 F0E C13 C4 C 0 1 N N N 23.734 4.493 43.356 14.064 -6.009 -0.576 C13 F0E 4 F0E C14 C5 C 0 1 N N N 22.562 4.370 42.760 13.942 -6.984 0.596 C14 F0E 5 F0E C15 C6 C 0 1 N N N 21.892 5.390 41.888 12.995 -6.402 1.647 C15 F0E 6 F0E C16 C7 C 0 1 N N N 22.215 6.853 42.204 11.549 -6.548 1.166 C16 F0E 7 F0E O01 O1 O 0 1 N N N 2.497 6.954 49.175 -4.479 0.452 1.487 O01 F0E 8 F0E C02 C8 C 0 1 N N N 1.514 6.806 48.454 -4.889 0.199 0.373 C02 F0E 9 F0E C03 C9 C 0 1 N N N 1.694 6.840 46.950 -4.685 1.186 -0.747 C03 F0E 10 F0E N04 N1 N 0 1 N N N 3.039 7.221 46.529 -3.972 2.365 -0.237 N04 F0E 11 F0E C05 C10 C 0 1 N N N 3.355 8.639 46.686 -4.838 3.159 0.673 C05 F0E 12 F0E C06 C11 C 0 1 N N N 4.612 8.840 45.838 -4.163 4.554 0.676 C06 F0E 13 F0E C07 C12 C 0 1 N N R 4.574 7.696 44.818 -3.691 4.713 -0.787 C07 F0E 14 F0E C08 C13 C 0 1 N N N 3.263 6.973 45.100 -3.601 3.278 -1.339 C08 F0E 15 F0E C09 C14 C 0 1 N N N 5.795 6.795 44.950 -2.338 5.376 -0.831 C09 F0E 16 F0E O0A O2 O 0 1 N N N 5.697 5.669 45.415 -1.380 4.770 -1.262 O0A F0E 17 F0E N0B N2 N 0 1 N N N 6.946 7.341 44.526 -2.194 6.642 -0.392 N0B F0E 18 F0E C0C C15 C 0 1 Y N N 8.234 6.768 44.527 -0.919 7.220 -0.329 C0C F0E 19 F0E C0D C16 C 0 1 Y N N 8.521 5.655 45.311 -0.764 8.586 -0.566 C0D F0E 20 F0E C0E C17 C 0 1 Y N N 9.782 5.097 45.275 0.469 9.168 -0.510 C0E F0E 21 F0E C0F C18 C 0 1 Y N N 10.773 5.712 44.515 1.592 8.398 -0.213 C0F F0E 22 F0E N0G N3 N 0 1 Y N N 12.085 5.400 44.338 2.929 8.685 -0.087 N0G F0E 23 F0E N0H N4 N 0 1 Y N N 12.677 6.273 43.497 3.624 7.514 0.227 N0H F0E 24 F0E C0I C19 C 0 1 Y N N 11.741 7.160 43.131 2.790 6.505 0.305 C0I F0E 25 F0E C0J C20 C 0 1 Y N N 12.061 8.268 42.215 3.143 5.100 0.617 C0J F0E 26 F0E C0K C21 C 0 1 Y N N 11.099 8.792 41.355 2.277 4.291 1.359 C0K F0E 27 F0E C0L C22 C 0 1 Y N N 11.418 9.837 40.516 2.641 2.985 1.630 C0L F0E 28 F0E N0M N5 N 0 1 Y N N 12.640 10.386 40.473 3.784 2.496 1.201 N0M F0E 29 F0E C0N C23 C 0 1 Y N N 13.577 9.871 41.285 4.639 3.225 0.492 C0N F0E 30 F0E C0O C24 C 0 1 Y N N 13.334 8.829 42.164 4.347 4.546 0.171 C0O F0E 31 F0E C0P C25 C 0 1 N N N 14.926 10.536 41.241 5.913 2.623 0.034 C0P F0E 32 F0E O0Q O3 O 0 1 N N N 15.017 11.700 40.847 6.699 3.285 -0.615 O0Q F0E 33 F0E N0R N6 N 0 1 N N N 15.976 9.809 41.643 6.200 1.342 0.337 N0R F0E 34 F0E C0S C26 C 0 1 N N N 17.337 10.330 41.623 7.459 0.746 -0.116 C0S F0E 35 F0E C0T C27 C 0 1 N N N 18.356 9.308 42.100 7.537 -0.706 0.357 C0T F0E 36 F0E C0U C28 C 0 1 N N N 19.798 9.812 42.042 8.852 -1.328 -0.116 C0U F0E 37 F0E N0V N7 N 0 1 N N N 20.231 10.343 43.326 8.926 -2.719 0.338 N0V F0E 38 F0E C0W C29 C 0 1 N N N 21.076 9.695 44.177 10.004 -3.470 0.036 C0W F0E 39 F0E O0X O4 O 0 1 N N N 21.025 9.895 45.385 10.914 -2.993 -0.612 O0X F0E 40 F0E O0Y O5 O 0 1 N N N 21.978 8.806 43.603 10.071 -4.748 0.453 O0Y F0E 41 F0E C0Z C30 C 0 1 N N N 21.618 7.412 43.505 11.262 -5.498 0.091 C0Z F0E 42 F0E C17 C31 C 0 1 Y N N 10.531 6.838 43.767 1.445 7.020 0.027 C17 F0E 43 F0E C18 C32 C 0 1 Y N N 9.238 7.377 43.784 0.178 6.437 -0.028 C18 F0E 44 F0E N19 N8 N 0 1 N N N 0.270 6.618 48.947 -5.525 -0.966 0.138 N19 F0E 45 F0E C1A C33 C 0 1 N N N -0.022 6.755 50.367 -5.734 -1.943 1.217 C1A F0E 46 F0E C1B C34 C 0 1 N N N -0.503 8.163 50.638 -7.216 -2.332 1.241 C1B F0E 47 F0E N1C N9 N 0 1 N N N -1.678 8.520 49.815 -7.622 -2.786 -0.096 N1C F0E 48 F0E C1D C35 C 0 1 N N N -1.504 8.199 48.381 -7.499 -1.707 -1.085 C1D F0E 49 F0E C1E C36 C 0 1 N N N -0.968 6.788 48.186 -6.034 -1.290 -1.203 C1E F0E 50 F0E C1F C37 C 0 1 Y N N -2.052 9.899 50.107 -8.916 -3.302 -0.077 C1F F0E 51 F0E C1G C38 C 0 1 Y N N -2.557 10.752 49.120 -9.637 -3.326 1.113 C1G F0E 52 F0E C1H C39 C 0 1 Y N N -2.898 12.064 49.431 -10.917 -3.835 1.134 C1H F0E 53 F0E C1I C40 C 0 1 Y N N -2.736 12.560 50.727 -11.490 -4.327 -0.039 C1I F0E 54 F0E C1J C41 C 0 1 Y N N -2.203 11.715 51.698 -10.766 -4.301 -1.231 C1J F0E 55 F0E C1K C42 C 0 1 Y N N -1.882 10.409 51.402 -9.488 -3.786 -1.248 C1K F0E 56 F0E C1L C43 C 0 1 Y N N -3.040 13.974 51.061 -12.866 -4.876 -0.018 C1L F0E 57 F0E N1M N10 N 0 1 Y N N -3.830 14.652 50.217 -13.542 -4.887 1.124 N1M F0E 58 F0E C1N C44 C 0 1 Y N N -4.062 15.937 50.525 -14.771 -5.370 1.176 C1N F0E 59 F0E C1O C45 C 0 1 Y N N -3.517 16.522 51.642 -15.353 -5.868 0.019 C1O F0E 60 F0E C1P C46 C 0 1 Y N N -2.710 15.759 52.448 -14.619 -5.840 -1.157 C1P F0E 61 F0E N1Q N11 N 0 1 Y N N -2.457 14.475 52.164 -13.396 -5.339 -1.143 N1Q F0E 62 F0E H2H H1 H 0 1 N N N 21.719 7.356 45.642 11.116 -5.459 -2.057 H2H F0E 63 F0E H2G H2 H 0 1 N N N 21.492 5.757 44.856 10.046 -6.643 -1.269 H2G F0E 64 F0E H2J H3 H 0 1 N N N 23.787 6.669 46.035 12.215 -7.842 -0.524 H2J F0E 65 F0E H2I H4 H 0 1 N N N 24.088 7.045 44.305 11.784 -7.951 -2.247 H2I F0E 66 F0E H2L H5 H 0 1 N N N 23.386 4.310 45.440 14.101 -7.384 -2.234 H2L F0E 67 F0E H2K H6 H 0 1 N N N 25.030 4.877 44.991 13.260 -5.851 -2.568 H2K F0E 68 F0E H2M H7 H 0 1 N N N 24.189 3.493 43.308 15.117 -5.802 -0.768 H2M F0E 69 F0E H1 H8 H 0 1 N N N 24.308 5.188 42.725 13.550 -5.080 -0.331 H1 F0E 70 F0E H2N H9 H 0 1 N N N 21.847 4.176 43.573 13.547 -7.935 0.238 H2N F0E 71 F0E H2 H10 H 0 1 N N N 22.654 3.473 42.131 14.924 -7.143 1.041 H2 F0E 72 F0E H2P H11 H 0 1 N N N 20.805 5.256 41.986 13.120 -6.939 2.587 H2P F0E 73 F0E H2O H12 H 0 1 N N N 22.193 5.195 40.848 13.223 -5.347 1.798 H2O F0E 74 F0E H2R H13 H 0 1 N N N 23.309 6.949 42.268 11.404 -7.544 0.749 H2R F0E 75 F0E H2Q H14 H 0 1 N N N 21.841 7.467 41.372 10.870 -6.403 2.006 H2Q F0E 76 F0E H1S H15 H 0 1 N N N 0.980 7.565 46.531 -4.099 0.722 -1.539 H1S F0E 77 F0E H1R H16 H 0 1 N N N 1.476 5.838 46.551 -5.654 1.491 -1.143 H1R F0E 78 F0E H1T H18 H 0 1 N N N 3.553 8.880 47.741 -5.852 3.223 0.280 H1T F0E 79 F0E H1U H19 H 0 1 N N N 2.530 9.266 46.316 -4.841 2.728 1.674 H1U F0E 80 F0E H1W H20 H 0 1 N N N 5.516 8.775 46.461 -4.883 5.330 0.936 H1W F0E 81 F0E H1V H21 H 0 1 N N N 4.586 9.815 45.330 -3.316 4.571 1.362 H1V F0E 82 F0E H1X H22 H 0 1 N N N 4.544 8.119 43.803 -4.415 5.294 -1.359 H1X F0E 83 F0E H1Z H23 H 0 1 N N N 2.445 7.391 44.495 -2.583 3.070 -1.668 H1Z F0E 84 F0E H1Y H24 H 0 1 N N N 3.356 5.896 44.897 -4.295 3.157 -2.171 H1Y F0E 85 F0E H20 H25 H 0 1 N N N 6.881 8.271 44.164 -2.972 7.153 -0.119 H20 F0E 86 F0E H21 H26 H 0 1 N N N 7.758 5.229 45.946 -1.630 9.190 -0.796 H21 F0E 87 F0E H22 H27 H 0 1 N N N 9.998 4.195 45.829 0.575 10.227 -0.696 H22 F0E 88 F0E H23 H28 H 0 1 N N N 12.548 4.628 44.773 3.328 9.562 -0.200 H23 F0E 89 F0E H24 H29 H 0 1 N N N 10.101 8.378 41.346 1.336 4.682 1.717 H24 F0E 90 F0E H25 H30 H 0 1 N N N 10.651 10.231 39.865 1.976 2.356 2.204 H25 F0E 91 F0E H26 H31 H 0 1 N N N 14.122 8.456 42.802 5.043 5.137 -0.406 H26 F0E 92 F0E H27 H32 H 0 1 N N N 15.821 8.876 41.968 5.572 0.813 0.854 H27 F0E 93 F0E H28 H33 H 0 1 N N N 17.587 10.624 40.593 7.505 0.776 -1.205 H28 F0E 94 F0E H29 H34 H 0 1 N N N 17.387 11.212 42.279 8.297 1.308 0.298 H29 F0E 95 F0E H2A H35 H 0 1 N N N 18.122 9.042 43.141 7.491 -0.736 1.446 H2A F0E 96 F0E H2B H36 H 0 1 N N N 18.274 8.413 41.466 6.700 -1.269 -0.056 H2B F0E 97 F0E H2C H37 H 0 1 N N N 20.457 8.978 41.760 8.897 -1.298 -1.204 H2C F0E 98 F0E H2D H38 H 0 1 N N N 19.868 10.607 41.285 9.689 -0.766 0.298 H2D F0E 99 F0E H2E H39 H 0 1 N N N 19.887 11.240 43.602 8.199 -3.099 0.856 H2E F0E 100 F0E H2F H40 H 0 1 N N N 20.524 7.337 43.425 12.109 -4.817 0.013 H2F F0E 101 F0E H2S H41 H 0 1 N N N 9.021 8.270 43.217 0.056 5.380 0.161 H2S F0E 102 F0E H2U H42 H 0 1 N N N -0.804 6.037 50.653 -5.126 -2.829 1.031 H2U F0E 103 F0E H2T H43 H 0 1 N N N 0.889 6.558 50.951 -5.456 -1.499 2.172 H2T F0E 104 F0E H2W H44 H 0 1 N N N 0.313 8.865 50.414 -7.369 -3.137 1.960 H2W F0E 105 F0E H2V H45 H 0 1 N N N -0.776 8.246 51.700 -7.814 -1.468 1.529 H2V F0E 106 F0E H2Y H46 H 0 1 N N N -0.796 8.915 47.938 -7.858 -2.058 -2.053 H2Y F0E 107 F0E H2X H47 H 0 1 N N N -2.477 8.285 47.875 -8.094 -0.851 -0.765 H2X F0E 108 F0E H30 H48 H 0 1 N N N -1.715 6.062 48.538 -5.954 -0.415 -1.849 H30 F0E 109 F0E H2Z H49 H 0 1 N N N -0.766 6.618 47.118 -5.452 -2.111 -1.621 H2Z F0E 110 F0E H31 H50 H 0 1 N N N -2.683 10.390 48.110 -9.192 -2.945 2.020 H31 F0E 111 F0E H32 H51 H 0 1 N N N -3.294 12.708 48.660 -11.475 -3.854 2.058 H32 F0E 112 F0E H33 H52 H 0 1 N N N -2.039 12.090 52.698 -11.208 -4.682 -2.140 H33 F0E 113 F0E H34 H53 H 0 1 N N N -1.493 9.768 52.179 -8.929 -3.762 -2.172 H34 F0E 114 F0E H35 H54 H 0 1 N N N -4.694 16.527 49.878 -15.316 -5.377 2.108 H35 F0E 115 F0E H36 H55 H 0 1 N N N -3.718 17.556 51.880 -16.356 -6.268 0.034 H36 F0E 116 F0E H37 H56 H 0 1 N N N -2.270 16.203 53.329 -15.043 -6.220 -2.075 H37 F0E 117 # # 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 F0E N0M C0L DOUB Y N 1 F0E N0M C0N SING Y N 2 F0E C0L C0K SING Y N 3 F0E O0Q C0P DOUB N N 4 F0E C0P C0N SING N N 5 F0E C0P N0R SING N N 6 F0E C0N C0O DOUB Y N 7 F0E C0K C0J DOUB Y N 8 F0E C0S N0R SING N N 9 F0E C0S C0T SING N N 10 F0E C15 C16 SING N N 11 F0E C15 C14 SING N N 12 F0E C0U C0T SING N N 13 F0E C0U N0V SING N N 14 F0E C0O C0J SING Y N 15 F0E C16 C0Z SING N N 16 F0E C0J C0I SING N N 17 F0E C14 C13 SING N N 18 F0E C0I N0H DOUB Y N 19 F0E C0I C17 SING Y N 20 F0E N0V C0W SING N N 21 F0E C13 C12 SING N N 22 F0E N0H N0G SING Y N 23 F0E C0Z O0Y SING N N 24 F0E C0Z C10 SING N N 25 F0E O0Y C0W SING N N 26 F0E C17 C18 DOUB Y N 27 F0E C17 C0F SING Y N 28 F0E C18 C0C SING Y N 29 F0E C0W O0X DOUB N N 30 F0E N0G C0F SING Y N 31 F0E C0F C0E DOUB Y N 32 F0E N0B C0C SING N N 33 F0E N0B C09 SING N N 34 F0E C0C C0D DOUB Y N 35 F0E C12 C11 SING N N 36 F0E C10 C11 SING N N 37 F0E C07 C09 SING N N 38 F0E C07 C08 SING N N 39 F0E C07 C06 SING N N 40 F0E C09 O0A DOUB N N 41 F0E C08 N04 SING N N 42 F0E C0E C0D SING Y N 43 F0E C06 C05 SING N N 44 F0E N04 C05 SING N N 45 F0E N04 C03 SING N N 46 F0E C03 C02 SING N N 47 F0E C1E C1D SING N N 48 F0E C1E N19 SING N N 49 F0E C1D N1C SING N N 50 F0E C02 N19 SING N N 51 F0E C02 O01 DOUB N N 52 F0E N19 C1A SING N N 53 F0E C1G C1H DOUB Y N 54 F0E C1G C1F SING Y N 55 F0E C1H C1I SING Y N 56 F0E N1C C1F SING N N 57 F0E N1C C1B SING N N 58 F0E C1F C1K DOUB Y N 59 F0E N1M C1N DOUB Y N 60 F0E N1M C1L SING Y N 61 F0E C1A C1B SING N N 62 F0E C1N C1O SING Y N 63 F0E C1I C1L SING N N 64 F0E C1I C1J DOUB Y N 65 F0E C1L N1Q DOUB Y N 66 F0E C1K C1J SING Y N 67 F0E C1O C1P DOUB Y N 68 F0E N1Q C1P SING Y N 69 F0E C10 H2H SING N N 70 F0E C10 H2G SING N N 71 F0E C11 H2J SING N N 72 F0E C11 H2I SING N N 73 F0E C12 H2L SING N N 74 F0E C12 H2K SING N N 75 F0E C13 H2M SING N N 76 F0E C13 H1 SING N N 77 F0E C14 H2N SING N N 78 F0E C14 H2 SING N N 79 F0E C15 H2P SING N N 80 F0E C15 H2O SING N N 81 F0E C16 H2R SING N N 82 F0E C16 H2Q SING N N 83 F0E C03 H1S SING N N 84 F0E C03 H1R SING N N 85 F0E C05 H1T SING N N 86 F0E C05 H1U SING N N 87 F0E C06 H1W SING N N 88 F0E C06 H1V SING N N 89 F0E C07 H1X SING N N 90 F0E C08 H1Z SING N N 91 F0E C08 H1Y SING N N 92 F0E N0B H20 SING N N 93 F0E C0D H21 SING N N 94 F0E C0E H22 SING N N 95 F0E N0G H23 SING N N 96 F0E C0K H24 SING N N 97 F0E C0L H25 SING N N 98 F0E C0O H26 SING N N 99 F0E N0R H27 SING N N 100 F0E C0S H28 SING N N 101 F0E C0S H29 SING N N 102 F0E C0T H2A SING N N 103 F0E C0T H2B SING N N 104 F0E C0U H2C SING N N 105 F0E C0U H2D SING N N 106 F0E N0V H2E SING N N 107 F0E C0Z H2F SING N N 108 F0E C18 H2S SING N N 109 F0E C1A H2U SING N N 110 F0E C1A H2T SING N N 111 F0E C1B H2W SING N N 112 F0E C1B H2V SING N N 113 F0E C1D H2Y SING N N 114 F0E C1D H2X SING N N 115 F0E C1E H30 SING N N 116 F0E C1E H2Z SING N N 117 F0E C1G H31 SING N N 118 F0E C1H H32 SING N N 119 F0E C1J H33 SING N N 120 F0E C1K H34 SING N N 121 F0E C1N H35 SING N N 122 F0E C1O H36 SING N N 123 F0E C1P H37 SING N N 124 # # 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 F0E InChI InChI 1.03 "InChI=1S/C46H55N11O5/c58-41(57-26-24-56(25-27-57)36-13-10-32(11-14-36)43-48-18-6-19-49-43)31-55-23-17-34(30-55)44(59)52-35-12-15-39-38(29-35)42(54-53-39)33-16-22-47-40(28-33)45(60)50-20-7-21-51-46(61)62-37-8-4-2-1-3-5-9-37/h6,10-16,18-19,22,28-29,34,37H,1-5,7-9,17,20-21,23-27,30-31H2,(H,50,60)(H,51,61)(H,52,59)(H,53,54)/t34-/m1/s1" F0E InChIKey InChI 1.03 FWLOTDDRDKLCPO-UUWRZZSWSA-N F0E SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCNC(=O)c1cc(ccn1)c2n[nH]c3ccc(NC(=O)[C@@H]4CCN(C4)CC(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8" F0E SMILES CACTVS 3.385 "O=C(NCCCNC(=O)c1cc(ccn1)c2n[nH]c3ccc(NC(=O)[CH]4CCN(C4)CC(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8" F0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C(=O)NCCCNC(=O)OC8CCCCCCC8" F0E SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C(=O)NCCCNC(=O)OC8CCCCCCC8" # _pdbx_chem_comp_identifier.comp_id F0E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]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 F0E "Create component" 2018-05-16 RCSB F0E "Initial release" 2019-01-02 RCSB F0E "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F0E _pdbx_chem_comp_synonyms.name "HYDROXYETHYLAMINE BACE INHIBITOR" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##