data_8Y0 # _chem_comp.id 8Y0 _chem_comp.name "(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H51 F3 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-06 _chem_comp.pdbx_modified_date 2017-11-17 _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 764.876 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8Y0 _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 5WR0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8Y0 F2 F1 F 0 1 N N N 5.417 28.732 8.764 -3.400 -9.410 0.514 F2 8Y0 1 8Y0 C40 C1 C 0 1 N N N 6.178 27.685 8.505 -3.355 -8.271 -0.297 C40 8Y0 2 8Y0 F F2 F 0 1 N N N 6.798 27.308 9.607 -2.049 -7.770 -0.326 F 8Y0 3 8Y0 F1 F3 F 0 1 N N N 5.427 26.694 8.062 -3.754 -8.606 -1.595 F1 8Y0 4 8Y0 C38 C2 C 0 1 N N N 7.196 28.052 7.456 -4.283 -7.221 0.258 C38 8Y0 5 8Y0 O2 O1 O 0 1 N N N 7.314 27.379 6.445 -4.921 -7.447 1.265 O2 8Y0 6 8Y0 N5 N1 N 0 1 N N N 7.937 29.129 7.699 -4.403 -6.031 -0.363 N5 8Y0 7 8Y0 C37 C3 C 0 1 N N N 8.490 29.927 6.621 -5.305 -5.011 0.177 C37 8Y0 8 8Y0 C36 C4 C 0 1 N N N 9.985 29.688 6.444 -5.255 -3.765 -0.710 C36 8Y0 9 8Y0 C35 C5 C 0 1 N N N 10.798 30.697 7.246 -6.197 -2.699 -0.146 C35 8Y0 10 8Y0 C34 C6 C 0 1 N N N 11.736 29.991 8.219 -6.147 -1.454 -1.033 C34 8Y0 11 8Y0 C33 C7 C 0 1 N N N 12.366 30.985 9.187 -7.089 -0.388 -0.469 C33 8Y0 12 8Y0 C32 C8 C 0 1 N N N 13.066 30.234 10.295 -7.040 0.839 -1.342 C32 8Y0 13 8Y0 O1 O2 O 0 1 N N N 12.422 29.610 11.122 -6.322 0.859 -2.319 O1 8Y0 14 8Y0 N4 N2 N 0 1 N N N 14.394 30.297 10.308 -7.794 1.914 -1.037 N4 8Y0 15 8Y0 C21 C9 C 0 1 N N N 15.202 30.378 9.097 -7.784 3.121 -1.855 C21 8Y0 16 8Y0 C20 C10 C 0 1 Y N N 16.382 29.427 9.010 -6.559 3.967 -1.617 C20 8Y0 17 8Y0 C27 C11 C 0 1 Y N N 17.531 29.905 8.390 -6.274 4.821 -2.687 C27 8Y0 18 8Y0 C26 C12 C 0 1 Y N N 18.659 29.104 8.256 -5.217 5.699 -2.657 C26 8Y0 19 8Y0 C25 C13 C 0 1 Y N N 18.667 27.799 8.733 -4.414 5.744 -1.530 C25 8Y0 20 8Y0 C24 C14 C 0 1 Y N N 17.546 27.263 9.356 -4.675 4.906 -0.482 C24 8Y0 21 8Y0 C19 C15 C 0 1 Y N N 16.389 28.018 9.510 -5.753 3.977 -0.507 C19 8Y0 22 8Y0 C17 C16 C 0 1 Y N N 15.231 27.378 10.197 -5.762 3.139 0.703 C17 8Y0 23 8Y0 C22 C17 C 0 1 Y N N 15.003 30.283 11.569 -8.637 1.935 0.082 C22 8Y0 24 8Y0 C28 C18 C 0 1 Y N N 15.443 31.432 12.209 -9.986 1.633 -0.060 C28 8Y0 25 8Y0 C29 C19 C 0 1 Y N N 16.026 31.322 13.470 -10.817 1.698 1.043 C29 8Y0 26 8Y0 C30 C20 C 0 1 Y N N 16.170 30.086 14.101 -10.318 2.065 2.280 C30 8Y0 27 8Y0 C31 C21 C 0 1 Y N N 15.736 28.908 13.497 -8.974 2.351 2.432 C31 8Y0 28 8Y0 C23 C22 C 0 1 Y N N 15.144 28.980 12.245 -8.130 2.264 1.328 C23 8Y0 29 8Y0 C18 C23 C 0 1 Y N N 14.652 27.801 11.494 -6.659 2.468 1.469 C18 8Y0 30 8Y0 N2 N3 N 0 1 Y N N 13.626 26.970 11.793 -5.975 1.912 2.500 N2 8Y0 31 8Y0 N3 N4 N 0 1 Y N N 13.529 26.010 10.765 -4.734 2.193 2.374 N3 8Y0 32 8Y0 N1 N5 N 0 1 Y N N 14.532 26.305 9.831 -4.538 2.905 1.331 N1 8Y0 33 8Y0 C6 C24 C 0 1 N N N 14.596 25.412 8.675 -3.238 3.395 0.868 C6 8Y0 34 8Y0 C5 C25 C 0 1 N N N 15.828 24.522 8.787 -2.157 2.363 1.198 C5 8Y0 35 8Y0 C4 C26 C 0 1 N N N 15.750 23.356 7.809 -0.821 2.818 0.608 C4 8Y0 36 8Y0 C3 C27 C 0 1 N N N 14.439 22.595 7.969 0.260 1.786 0.938 C3 8Y0 37 8Y0 C2 C28 C 0 1 N N N 14.461 21.727 9.221 1.596 2.241 0.348 C2 8Y0 38 8Y0 C1 C29 C 0 1 N N N 15.690 20.825 9.239 2.677 1.210 0.678 C1 8Y0 39 8Y0 C C30 C 0 1 N N N 15.659 19.884 10.437 4.013 1.665 0.088 C 8Y0 40 8Y0 C7 C31 C 0 1 N N N 16.054 18.469 10.030 5.094 0.633 0.418 C7 8Y0 41 8Y0 C8 C32 C 0 1 N N N 17.529 18.411 9.599 6.430 1.088 -0.172 C8 8Y0 42 8Y0 C9 C33 C 0 1 N N N 18.395 17.555 10.524 7.511 0.056 0.157 C9 8Y0 43 8Y0 C10 C34 C 0 1 N N N 18.445 18.041 11.982 8.847 0.511 -0.433 C10 8Y0 44 8Y0 C11 C35 C 0 1 N N N 18.191 16.831 12.902 9.928 -0.521 -0.103 C11 8Y0 45 8Y0 C12 C36 C 0 1 N N N 18.668 17.166 14.290 11.244 -0.072 -0.684 C12 8Y0 46 8Y0 C13 C37 C 0 1 N N N 18.740 16.319 15.302 12.316 0.045 0.103 C13 8Y0 47 8Y0 C14 C38 C 0 1 N N N 19.250 16.807 16.611 13.598 0.481 -0.463 C14 8Y0 48 8Y0 O O3 O 0 1 N N N 19.424 16.025 17.531 13.684 0.736 -1.649 O 8Y0 49 8Y0 C15 C39 C 0 1 N N N 19.544 18.241 16.792 14.788 0.611 0.411 C15 8Y0 50 8Y0 N N6 N 0 1 N N N 19.923 18.670 17.914 15.906 0.992 -0.083 N 8Y0 51 8Y0 C16 C40 C 0 1 N N N 20.213 20.084 18.093 17.083 1.120 0.781 C16 8Y0 52 8Y0 C39 C41 C 0 1 N N N 20.778 20.312 19.475 18.124 0.114 0.364 C39 8Y0 53 8Y0 O3 O4 O 0 1 N N N 20.880 19.333 20.246 19.294 0.049 1.019 O3 8Y0 54 8Y0 O4 O5 O 0 1 N N N 21.120 21.470 19.796 17.906 -0.634 -0.559 O4 8Y0 55 8Y0 H1 H1 H 0 1 N N N 8.117 29.395 8.646 -3.893 -5.850 -1.168 H1 8Y0 56 8Y0 H2 H2 H 0 1 N N N 8.324 30.991 6.845 -6.323 -5.400 0.199 H2 8Y0 57 8Y0 H3 H3 H 0 1 N N N 7.975 29.665 5.685 -4.994 -4.749 1.189 H3 8Y0 58 8Y0 H4 H4 H 0 1 N N N 10.230 28.673 6.789 -4.238 -3.375 -0.732 H4 8Y0 59 8Y0 H5 H5 H 0 1 N N N 10.241 29.785 5.379 -5.566 -4.026 -1.721 H5 8Y0 60 8Y0 H6 H6 H 0 1 N N N 11.393 31.311 6.554 -7.215 -3.089 -0.124 H6 8Y0 61 8Y0 H7 H7 H 0 1 N N N 10.112 31.343 7.813 -5.886 -2.438 0.866 H7 8Y0 62 8Y0 H8 H8 H 0 1 N N N 11.166 29.244 8.791 -5.130 -1.064 -1.055 H8 8Y0 63 8Y0 H9 H9 H 0 1 N N N 12.532 29.488 7.651 -6.458 -1.715 -2.044 H9 8Y0 64 8Y0 H10 H10 H 0 1 N N N 13.095 31.609 8.649 -8.107 -0.778 -0.447 H10 8Y0 65 8Y0 H11 H11 H 0 1 N N N 11.582 31.626 9.617 -6.778 -0.127 0.543 H11 8Y0 66 8Y0 H12 H12 H 0 1 N N N 15.592 31.404 9.023 -7.816 2.834 -2.907 H12 8Y0 67 8Y0 H13 H13 H 0 1 N N N 14.543 30.173 8.240 -8.671 3.711 -1.624 H13 8Y0 68 8Y0 H14 H14 H 0 1 N N N 17.547 30.914 8.007 -6.904 4.790 -3.564 H14 8Y0 69 8Y0 H15 H15 H 0 1 N N N 19.541 29.501 7.775 -5.017 6.345 -3.499 H15 8Y0 70 8Y0 H16 H16 H 0 1 N N N 19.554 27.194 8.618 -3.586 6.436 -1.480 H16 8Y0 71 8Y0 H17 H17 H 0 1 N N N 17.574 26.248 9.725 -4.044 4.951 0.394 H17 8Y0 72 8Y0 H18 H18 H 0 1 N N N 15.335 32.398 11.737 -10.381 1.349 -1.024 H18 8Y0 73 8Y0 H19 H19 H 0 1 N N N 16.374 32.214 13.970 -11.866 1.461 0.938 H19 8Y0 74 8Y0 H20 H20 H 0 1 N N N 16.628 30.042 15.078 -10.981 2.128 3.131 H20 8Y0 75 8Y0 H21 H21 H 0 1 N N N 15.858 27.957 13.994 -8.583 2.640 3.397 H21 8Y0 76 8Y0 H22 H22 H 0 1 N N N 14.658 26.009 7.753 -3.272 3.554 -0.209 H22 8Y0 77 8Y0 H23 H23 H 0 1 N N N 13.693 24.785 8.646 -3.006 4.336 1.367 H23 8Y0 78 8Y0 H24 H24 H 0 1 N N N 15.895 24.128 9.812 -2.063 2.269 2.280 H24 8Y0 79 8Y0 H25 H25 H 0 1 N N N 16.725 25.119 8.564 -2.433 1.399 0.772 H25 8Y0 80 8Y0 H26 H26 H 0 1 N N N 16.589 22.671 7.999 -0.914 2.913 -0.474 H26 8Y0 81 8Y0 H27 H27 H 0 1 N N N 15.818 23.743 6.782 -0.545 3.783 1.035 H27 8Y0 82 8Y0 H28 H28 H 0 1 N N N 13.612 23.316 8.045 0.354 1.692 2.020 H28 8Y0 83 8Y0 H29 H29 H 0 1 N N N 14.286 21.953 7.089 -0.016 0.822 0.512 H29 8Y0 84 8Y0 H30 H30 H 0 1 N N N 14.478 22.376 10.109 1.503 2.336 -0.734 H30 8Y0 85 8Y0 H31 H31 H 0 1 N N N 13.556 21.102 9.241 1.872 3.206 0.775 H31 8Y0 86 8Y0 H32 H32 H 0 1 N N N 15.713 20.230 8.314 2.771 1.115 1.760 H32 8Y0 87 8Y0 H33 H33 H 0 1 N N N 16.594 21.450 9.295 2.401 0.245 0.251 H33 8Y0 88 8Y0 H34 H34 H 0 1 N N N 16.363 20.249 11.199 3.920 1.759 -0.994 H34 8Y0 89 8Y0 H35 H35 H 0 1 N N N 14.642 19.867 10.855 4.290 2.629 0.514 H35 8Y0 90 8Y0 H36 H36 H 0 1 N N N 15.421 18.146 9.190 5.188 0.538 1.499 H36 8Y0 91 8Y0 H37 H37 H 0 1 N N N 15.902 17.793 10.885 4.818 -0.331 -0.009 H37 8Y0 92 8Y0 H38 H38 H 0 1 N N N 17.580 17.990 8.584 6.337 1.183 -1.254 H38 8Y0 93 8Y0 H39 H39 H 0 1 N N N 17.931 19.435 9.592 6.707 2.052 0.254 H39 8Y0 94 8Y0 H40 H40 H 0 1 N N N 17.996 16.530 10.517 7.605 -0.038 1.239 H40 8Y0 95 8Y0 H41 H41 H 0 1 N N N 19.421 17.551 10.128 7.235 -0.908 -0.269 H41 8Y0 96 8Y0 H42 H42 H 0 1 N N N 19.434 18.471 12.197 8.754 0.606 -1.515 H42 8Y0 97 8Y0 H43 H43 H 0 1 N N N 17.670 18.804 12.147 9.123 1.475 -0.006 H43 8Y0 98 8Y0 H44 H44 H 0 1 N N N 17.115 16.605 12.926 10.022 -0.615 0.979 H44 8Y0 99 8Y0 H45 H45 H 0 1 N N N 18.741 15.957 12.523 9.652 -1.485 -0.529 H45 8Y0 100 8Y0 H46 H46 H 0 1 N N N 18.977 18.184 14.474 11.321 0.154 -1.737 H46 8Y0 101 8Y0 H47 H47 H 0 1 N N N 18.434 15.290 15.180 12.239 -0.182 1.156 H47 8Y0 102 8Y0 H48 H48 H 0 1 N N N 19.434 18.923 15.962 14.712 0.385 1.464 H48 8Y0 103 8Y0 H49 H49 H 0 1 N N N 20.947 20.406 17.339 17.492 2.126 0.689 H49 8Y0 104 8Y0 H50 H50 H 0 1 N N N 19.287 20.666 17.975 16.795 0.938 1.816 H50 8Y0 105 8Y0 H51 H51 H 0 1 N N N 21.246 19.619 21.075 19.931 -0.613 0.716 H51 8Y0 106 # 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 8Y0 C36 C37 SING N N 1 8Y0 C36 C35 SING N N 2 8Y0 O2 C38 DOUB N N 3 8Y0 C37 N5 SING N N 4 8Y0 C35 C34 SING N N 5 8Y0 C38 N5 SING N N 6 8Y0 C38 C40 SING N N 7 8Y0 C4 C3 SING N N 8 8Y0 C4 C5 SING N N 9 8Y0 C3 C2 SING N N 10 8Y0 F1 C40 SING N N 11 8Y0 C34 C33 SING N N 12 8Y0 C26 C27 DOUB Y N 13 8Y0 C26 C25 SING Y N 14 8Y0 C27 C20 SING Y N 15 8Y0 C40 F2 SING N N 16 8Y0 C40 F SING N N 17 8Y0 C6 C5 SING N N 18 8Y0 C6 N1 SING N N 19 8Y0 C25 C24 DOUB Y N 20 8Y0 C20 C21 SING N N 21 8Y0 C20 C19 DOUB Y N 22 8Y0 C21 N4 SING N N 23 8Y0 C33 C32 SING N N 24 8Y0 C2 C1 SING N N 25 8Y0 C1 C SING N N 26 8Y0 C24 C19 SING Y N 27 8Y0 C19 C17 SING N N 28 8Y0 C8 C7 SING N N 29 8Y0 C8 C9 SING N N 30 8Y0 N1 C17 SING Y N 31 8Y0 N1 N3 SING Y N 32 8Y0 C7 C SING N N 33 8Y0 C17 C18 DOUB Y N 34 8Y0 C32 N4 SING N N 35 8Y0 C32 O1 DOUB N N 36 8Y0 N4 C22 SING N N 37 8Y0 C9 C10 SING N N 38 8Y0 N3 N2 DOUB Y N 39 8Y0 C18 N2 SING Y N 40 8Y0 C18 C23 SING N N 41 8Y0 C22 C28 SING Y N 42 8Y0 C22 C23 DOUB Y N 43 8Y0 C10 C11 SING N N 44 8Y0 C28 C29 DOUB Y N 45 8Y0 C23 C31 SING Y N 46 8Y0 C11 C12 SING N N 47 8Y0 C29 C30 SING Y N 48 8Y0 C31 C30 DOUB Y N 49 8Y0 C12 C13 DOUB N E 50 8Y0 C13 C14 SING N N 51 8Y0 C14 C15 SING N N 52 8Y0 C14 O DOUB N N 53 8Y0 C15 N DOUB N N 54 8Y0 N C16 SING N N 55 8Y0 C16 C39 SING N N 56 8Y0 C39 O4 DOUB N N 57 8Y0 C39 O3 SING N N 58 8Y0 N5 H1 SING N N 59 8Y0 C37 H2 SING N N 60 8Y0 C37 H3 SING N N 61 8Y0 C36 H4 SING N N 62 8Y0 C36 H5 SING N N 63 8Y0 C35 H6 SING N N 64 8Y0 C35 H7 SING N N 65 8Y0 C34 H8 SING N N 66 8Y0 C34 H9 SING N N 67 8Y0 C33 H10 SING N N 68 8Y0 C33 H11 SING N N 69 8Y0 C21 H12 SING N N 70 8Y0 C21 H13 SING N N 71 8Y0 C27 H14 SING N N 72 8Y0 C26 H15 SING N N 73 8Y0 C25 H16 SING N N 74 8Y0 C24 H17 SING N N 75 8Y0 C28 H18 SING N N 76 8Y0 C29 H19 SING N N 77 8Y0 C30 H20 SING N N 78 8Y0 C31 H21 SING N N 79 8Y0 C6 H22 SING N N 80 8Y0 C6 H23 SING N N 81 8Y0 C5 H24 SING N N 82 8Y0 C5 H25 SING N N 83 8Y0 C4 H26 SING N N 84 8Y0 C4 H27 SING N N 85 8Y0 C3 H28 SING N N 86 8Y0 C3 H29 SING N N 87 8Y0 C2 H30 SING N N 88 8Y0 C2 H31 SING N N 89 8Y0 C1 H32 SING N N 90 8Y0 C1 H33 SING N N 91 8Y0 C H34 SING N N 92 8Y0 C H35 SING N N 93 8Y0 C7 H36 SING N N 94 8Y0 C7 H37 SING N N 95 8Y0 C8 H38 SING N N 96 8Y0 C8 H39 SING N N 97 8Y0 C9 H40 SING N N 98 8Y0 C9 H41 SING N N 99 8Y0 C10 H42 SING N N 100 8Y0 C10 H43 SING N N 101 8Y0 C11 H44 SING N N 102 8Y0 C11 H45 SING N N 103 8Y0 C12 H46 SING N N 104 8Y0 C13 H47 SING N N 105 8Y0 C15 H48 SING N N 106 8Y0 C16 H49 SING N N 107 8Y0 C16 H50 SING N N 108 8Y0 O3 H51 SING N N 109 # 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 8Y0 InChI InChI 1.03 ;InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+ ; 8Y0 InChIKey InChI 1.03 XTXBLKQONYTAIB-ABCDOUFNSA-N 8Y0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F" 8Y0 SMILES CACTVS 3.385 "OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F" 8Y0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCC/C=C/C(=O)/C=N/CC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F" 8Y0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCCC=CC(=O)C=NCC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8Y0 "Create component" 2017-11-06 PDBJ 8Y0 "Initial release" 2017-11-22 RCSB #