data_EZA # _chem_comp.id EZA _chem_comp.name "N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H52 F2 N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-15 _chem_comp.pdbx_modified_date 2018-05-11 _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 770.862 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZA _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 6CFD _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 EZA C8 C1 C 0 1 N N S -1.174 100.915 3.527 -2.775 -0.658 -0.304 C8 EZA 1 EZA C5 C2 C 0 1 N N N -2.461 103.193 -0.674 -7.316 0.749 -1.329 C5 EZA 2 EZA C6 C3 C 0 1 N N N -1.579 102.413 -0.012 -6.246 0.035 -1.668 C6 EZA 3 EZA N6 N1 N 0 1 N N N -1.826 105.436 7.232 2.795 -2.831 -0.948 N6 EZA 4 EZA N1 N2 N 0 1 N N N -0.944 101.211 2.174 -3.966 -0.673 -1.156 N1 EZA 5 EZA C2 C4 C 0 1 N N N -2.015 105.539 -3.665 -11.003 0.308 -2.263 C2 EZA 6 EZA N3 N3 N 0 1 N N N 2.775 103.606 2.485 2.674 3.360 -0.015 N3 EZA 7 EZA C4 C5 C 0 1 N N N -2.249 103.533 -2.111 -8.541 0.733 -2.205 C4 EZA 8 EZA C1 C6 C 0 1 N N N -3.291 105.256 -4.454 -12.220 -0.100 -1.431 C1 EZA 9 EZA C3 C7 C 0 1 N N N -1.988 105.056 -2.214 -9.759 0.325 -1.373 C3 EZA 10 EZA C7 C8 C 0 1 N N N -1.882 102.112 1.456 -5.050 0.050 -0.812 C7 EZA 11 EZA O1 O1 O 0 1 N N N -2.875 102.589 1.985 -5.039 0.716 0.205 O1 EZA 12 EZA C9 C9 C 0 1 N N N -0.434 99.671 4.041 -2.931 -1.694 0.811 C9 EZA 13 EZA C10 C10 C 0 1 Y N N -1.155 98.443 3.561 -4.071 -1.294 1.712 C10 EZA 14 EZA C11 C11 C 0 1 Y N N -2.280 97.945 4.212 -5.353 -1.732 1.440 C11 EZA 15 EZA C12 C12 C 0 1 Y N N -2.945 96.822 3.709 -6.401 -1.365 2.267 C12 EZA 16 EZA F1 F1 F 0 1 N N N -4.036 96.317 4.291 -7.655 -1.794 2.001 F1 EZA 17 EZA C13 C13 C 0 1 Y N N -2.495 96.172 2.576 -6.165 -0.559 3.367 C13 EZA 18 EZA C14 C14 C 0 1 Y N N -1.372 96.686 1.955 -4.880 -0.121 3.639 C14 EZA 19 EZA F2 F2 F 0 1 N N N -0.955 96.088 0.882 -4.647 0.661 4.716 F2 EZA 20 EZA C15 C15 C 0 1 Y N N -0.690 97.809 2.401 -3.833 -0.493 2.813 C15 EZA 21 EZA C16 C16 C 0 1 N N N -0.684 102.141 4.275 -1.560 -0.991 -1.132 C16 EZA 22 EZA O2 O2 O 0 1 N N N 0.387 102.125 4.868 -1.679 -1.219 -2.317 O2 EZA 23 EZA N2 N4 N 0 1 N N N -1.534 103.353 4.266 -0.343 -1.036 -0.555 N2 EZA 24 EZA C17 C17 C 0 1 N N S -1.110 104.521 4.962 0.838 -1.359 -1.360 C17 EZA 25 EZA C18 C18 C 0 1 N N N -0.720 105.629 4.008 1.350 -0.091 -2.042 C18 EZA 26 EZA O3 O3 O 0 1 N N N 0.475 105.293 3.284 1.509 0.966 -1.062 O3 EZA 27 EZA C19 C19 C 0 1 N N N 1.807 105.337 3.886 1.040 2.185 -1.371 C19 EZA 28 EZA O4 O4 O 0 1 N N N 2.022 105.724 5.013 0.453 2.367 -2.411 O4 EZA 29 EZA C20 C20 C 0 1 N N S 2.751 104.925 2.989 1.260 3.329 -0.412 C20 EZA 30 EZA C21 C21 C 0 1 N N N 3.031 105.869 1.946 0.950 4.665 -1.098 C21 EZA 31 EZA C22 C22 C 0 1 N N R 2.235 105.191 0.855 2.313 5.307 -1.403 C22 EZA 32 EZA C23 C23 C 0 1 N N N 2.599 105.692 -0.597 2.433 6.654 -0.688 C23 EZA 33 EZA C24 C24 C 0 1 N N N 2.443 103.747 1.037 3.368 4.328 -0.866 C24 EZA 34 EZA C25 C25 C 0 1 N N N 2.997 102.355 3.188 3.212 2.620 0.966 C25 EZA 35 EZA O5 O5 O 0 1 N N N 2.954 101.305 2.567 2.487 1.902 1.628 O5 EZA 36 EZA C26 C26 C 0 1 N N R 3.353 102.348 4.644 4.683 2.649 1.276 C26 EZA 37 EZA C27 C27 C 0 1 N N N 4.584 101.596 4.934 4.957 3.658 2.395 C27 EZA 38 EZA N4 N5 N 0 1 N N N 2.631 103.000 5.719 5.080 1.296 1.724 N4 EZA 39 EZA C28 C28 C 0 1 N N N 3.306 103.748 6.802 5.786 0.515 0.870 C28 EZA 40 EZA O6 O6 O 0 1 N N N 4.512 103.883 6.782 6.123 0.943 -0.213 O6 EZA 41 EZA C29 C29 C 0 1 N N S 2.491 104.384 7.918 6.142 -0.889 1.293 C29 EZA 42 EZA C30 C30 C 0 1 N N N 3.380 104.506 9.127 7.655 -1.070 1.347 C30 EZA 43 EZA C31 C31 C 0 1 N N N 3.261 103.378 10.120 8.261 -1.016 -0.054 C31 EZA 44 EZA C32 C32 C 0 1 N N N 2.900 102.120 9.477 7.634 -2.108 -0.928 C32 EZA 45 EZA C33 C33 C 0 1 N N N 1.573 102.245 8.766 6.128 -1.840 -1.038 C33 EZA 46 EZA N5 N6 N 0 1 N N N 1.363 103.617 8.277 5.569 -1.833 0.317 N5 EZA 47 EZA C34 C34 C 0 1 N N N -0.070 104.072 8.197 4.585 -2.648 0.706 C34 EZA 48 EZA O7 O7 O 0 1 N N N -0.921 103.252 8.521 4.313 -2.632 1.899 O7 EZA 49 EZA C35 C35 C 0 1 N N S -0.465 105.424 7.751 3.764 -3.567 -0.135 C35 EZA 50 EZA C36 C36 C 0 1 N N N -0.547 106.339 8.930 4.589 -4.472 -1.046 C36 EZA 51 EZA C37 C37 C 0 1 N N N -1.906 106.945 8.911 4.130 -4.169 -2.481 C37 EZA 52 EZA C38 C38 C 0 1 N N N -2.767 105.974 8.218 2.935 -3.216 -2.353 C38 EZA 53 EZA C39 C39 C 0 1 N N N -2.217 105.015 5.880 1.904 -1.937 -0.469 C39 EZA 54 EZA O8 O8 O 0 1 N N N -3.394 105.077 5.510 1.962 -1.597 0.695 O8 EZA 55 EZA H1 H1 H 0 1 N N N -2.250 100.788 3.716 -2.655 0.333 0.135 H1 EZA 56 EZA H2 H2 H 0 1 N N N -3.329 103.575 -0.157 -7.306 1.340 -0.425 H2 EZA 57 EZA H3 H3 H 0 1 N N N -0.699 102.019 -0.498 -6.256 -0.557 -2.571 H3 EZA 58 EZA H4 H4 H 0 1 N N N -0.157 100.819 1.698 -3.975 -1.205 -1.967 H4 EZA 59 EZA H5 H5 H 0 1 N N N -1.181 105.055 -4.194 -10.861 -0.406 -3.073 H5 EZA 60 EZA H6 H6 H 0 1 N N N -1.861 106.628 -3.657 -11.165 1.303 -2.680 H6 EZA 61 EZA H7 H7 H 0 1 N N N -3.145 103.268 -2.692 -8.703 1.727 -2.622 H7 EZA 62 EZA H8 H8 H 0 1 N N N -1.382 102.979 -2.501 -8.399 0.018 -3.016 H8 EZA 63 EZA H9 H9 H 0 1 N N N -3.186 105.650 -5.476 -13.106 -0.112 -2.065 H9 EZA 64 EZA H10 H10 H 0 1 N N N -3.463 104.170 -4.496 -12.058 -1.094 -1.014 H10 EZA 65 EZA H11 H11 H 0 1 N N N -4.144 105.744 -3.959 -12.362 0.615 -0.620 H11 EZA 66 EZA H12 H12 H 0 1 N N N -1.001 105.278 -1.783 -9.901 1.039 -0.562 H12 EZA 67 EZA H13 H13 H 0 1 N N N -2.765 105.590 -1.646 -9.597 -0.670 -0.956 H13 EZA 68 EZA H14 H14 H 0 1 N N N 0.596 99.669 3.656 -3.140 -2.670 0.373 H14 EZA 69 EZA H15 H15 H 0 1 N N N -0.414 99.681 5.141 -2.010 -1.745 1.392 H15 EZA 70 EZA H16 H16 H 0 1 N N N -2.641 98.427 5.108 -5.538 -2.362 0.582 H16 EZA 71 EZA H17 H17 H 0 1 N N N -3.000 95.298 2.191 -6.981 -0.272 4.013 H17 EZA 72 EZA H18 H18 H 0 1 N N N 0.173 98.183 1.870 -2.830 -0.152 3.025 H18 EZA 73 EZA H19 H19 H 0 1 N N N -2.404 103.352 3.772 -0.248 -0.853 0.393 H19 EZA 74 EZA H20 H20 H 0 1 N N N -0.235 104.278 5.582 0.563 -2.092 -2.120 H20 EZA 75 EZA H21 H21 H 0 1 N N N -0.545 106.551 4.581 2.313 -0.297 -2.512 H21 EZA 76 EZA H22 H22 H 0 1 N N N -1.539 105.792 3.293 0.637 0.219 -2.806 H22 EZA 77 EZA H23 H23 H 0 1 N N N 3.676 104.962 3.583 0.631 3.206 0.469 H23 EZA 78 EZA H24 H24 H 0 1 N N N 4.104 105.926 1.709 0.396 4.503 -2.020 H24 EZA 79 EZA H25 H25 H 0 1 N N N 2.652 106.875 2.178 0.379 5.306 -0.425 H25 EZA 80 EZA H26 H26 H 0 1 N N N 1.171 105.415 1.020 2.435 5.439 -2.477 H26 EZA 81 EZA H27 H27 H 0 1 N N N 2.422 106.775 -0.667 3.417 7.081 -0.880 H27 EZA 82 EZA H28 H28 H 0 1 N N N 3.658 105.480 -0.803 1.664 7.332 -1.058 H28 EZA 83 EZA H29 H29 H 0 1 N N N 1.970 105.170 -1.333 2.304 6.509 0.385 H29 EZA 84 EZA H30 H30 H 0 1 N N N 1.529 103.187 0.790 4.112 4.872 -0.286 H30 EZA 85 EZA H31 H31 H 0 1 N N N 3.273 103.390 0.410 3.848 3.813 -1.698 H31 EZA 86 EZA H32 H32 H 0 1 N N N 2.756 101.436 4.790 5.245 2.925 0.385 H32 EZA 87 EZA H33 H33 H 0 1 N N N 4.789 101.629 6.014 4.406 3.366 3.289 H33 EZA 88 EZA H34 H34 H 0 1 N N N 4.458 100.550 4.617 6.024 3.675 2.616 H34 EZA 89 EZA H35 H35 H 0 1 N N N 5.426 102.046 4.387 4.635 4.649 2.077 H35 EZA 90 EZA H36 H36 H 0 1 N N N 1.633 102.941 5.729 4.840 0.975 2.608 H36 EZA 91 EZA H37 H37 H 0 1 N N N 2.182 105.390 7.600 5.711 -1.081 2.277 H37 EZA 92 EZA H38 H38 H 0 1 N N N 4.423 104.548 8.781 8.090 -0.276 1.958 H38 EZA 93 EZA H39 H39 H 0 1 N N N 3.127 105.444 9.643 7.887 -2.034 1.804 H39 EZA 94 EZA H40 H40 H 0 1 N N N 4.227 103.251 10.631 8.082 -0.039 -0.500 H40 EZA 95 EZA H41 H41 H 0 1 N N N 2.487 103.635 10.858 9.339 -1.185 0.013 H41 EZA 96 EZA H42 H42 H 0 1 N N N 2.827 101.332 10.241 8.082 -2.087 -1.921 H42 EZA 97 EZA H43 H43 H 0 1 N N N 3.677 101.852 8.746 7.798 -3.083 -0.471 H43 EZA 98 EZA H44 H44 H 0 1 N N N 0.765 101.985 9.465 5.971 -0.863 -1.502 H44 EZA 99 EZA H45 H45 H 0 1 N N N 1.556 101.552 7.912 5.660 -2.603 -1.646 H45 EZA 100 EZA H46 H46 H 0 1 N N N 0.246 105.814 7.008 3.180 -4.225 0.543 H46 EZA 101 EZA H47 H47 H 0 1 N N N -0.398 105.772 9.861 5.652 -4.275 -0.932 H47 EZA 102 EZA H48 H48 H 0 1 N N N 0.219 107.125 8.853 4.386 -5.521 -0.811 H48 EZA 103 EZA H49 H49 H 0 1 N N N -1.892 107.901 8.367 4.934 -3.693 -3.043 H49 EZA 104 EZA H50 H50 H 0 1 N N N -2.265 107.112 9.937 3.824 -5.090 -2.979 H50 EZA 105 EZA H51 H51 H 0 1 N N N -3.625 106.465 7.735 2.027 -3.721 -2.688 H51 EZA 106 EZA H52 H52 H 0 1 N N N -3.129 105.192 8.902 3.104 -2.329 -2.965 H52 EZA 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 EZA C1 C2 SING N N 1 EZA C2 C3 SING N N 2 EZA C3 C4 SING N N 3 EZA C4 C5 SING N N 4 EZA C5 C6 DOUB N E 5 EZA C23 C22 SING N N 6 EZA C6 C7 SING N N 7 EZA C22 C24 SING N N 8 EZA C22 C21 SING N N 9 EZA F2 C14 SING N N 10 EZA C24 N3 SING N N 11 EZA C7 O1 DOUB N N 12 EZA C7 N1 SING N N 13 EZA C21 C20 SING N N 14 EZA C14 C15 DOUB Y N 15 EZA C14 C13 SING Y N 16 EZA N1 C8 SING N N 17 EZA C15 C10 SING Y N 18 EZA N3 C20 SING N N 19 EZA N3 C25 SING N N 20 EZA O5 C25 DOUB N N 21 EZA C13 C12 DOUB Y N 22 EZA C20 C19 SING N N 23 EZA C25 C26 SING N N 24 EZA O3 C19 SING N N 25 EZA O3 C18 SING N N 26 EZA C8 C9 SING N N 27 EZA C8 C16 SING N N 28 EZA C10 C9 SING N N 29 EZA C10 C11 DOUB Y N 30 EZA C12 C11 SING Y N 31 EZA C12 F1 SING N N 32 EZA C19 O4 DOUB N N 33 EZA C18 C17 SING N N 34 EZA N2 C16 SING N N 35 EZA N2 C17 SING N N 36 EZA C16 O2 DOUB N N 37 EZA C26 C27 SING N N 38 EZA C26 N4 SING N N 39 EZA C17 C39 SING N N 40 EZA O8 C39 DOUB N N 41 EZA N4 C28 SING N N 42 EZA C39 N6 SING N N 43 EZA O6 C28 DOUB N N 44 EZA C28 C29 SING N N 45 EZA N6 C35 SING N N 46 EZA N6 C38 SING N N 47 EZA C35 C34 SING N N 48 EZA C35 C36 SING N N 49 EZA C29 N5 SING N N 50 EZA C29 C30 SING N N 51 EZA C34 N5 SING N N 52 EZA C34 O7 DOUB N N 53 EZA C38 C37 SING N N 54 EZA N5 C33 SING N N 55 EZA C33 C32 SING N N 56 EZA C37 C36 SING N N 57 EZA C30 C31 SING N N 58 EZA C32 C31 SING N N 59 EZA C8 H1 SING N N 60 EZA C5 H2 SING N N 61 EZA C6 H3 SING N N 62 EZA N1 H4 SING N N 63 EZA C2 H5 SING N N 64 EZA C2 H6 SING N N 65 EZA C4 H7 SING N N 66 EZA C4 H8 SING N N 67 EZA C1 H9 SING N N 68 EZA C1 H10 SING N N 69 EZA C1 H11 SING N N 70 EZA C3 H12 SING N N 71 EZA C3 H13 SING N N 72 EZA C9 H14 SING N N 73 EZA C9 H15 SING N N 74 EZA C11 H16 SING N N 75 EZA C13 H17 SING N N 76 EZA C15 H18 SING N N 77 EZA N2 H19 SING N N 78 EZA C17 H20 SING N N 79 EZA C18 H21 SING N N 80 EZA C18 H22 SING N N 81 EZA C20 H23 SING N N 82 EZA C21 H24 SING N N 83 EZA C21 H25 SING N N 84 EZA C22 H26 SING N N 85 EZA C23 H27 SING N N 86 EZA C23 H28 SING N N 87 EZA C23 H29 SING N N 88 EZA C24 H30 SING N N 89 EZA C24 H31 SING N N 90 EZA C26 H32 SING N N 91 EZA C27 H33 SING N N 92 EZA C27 H34 SING N N 93 EZA C27 H35 SING N N 94 EZA N4 H36 SING N N 95 EZA C29 H37 SING N N 96 EZA C30 H38 SING N N 97 EZA C30 H39 SING N N 98 EZA C31 H40 SING N N 99 EZA C31 H41 SING N N 100 EZA C32 H42 SING N N 101 EZA C32 H43 SING N N 102 EZA C33 H44 SING N N 103 EZA C33 H45 SING N N 104 EZA C35 H46 SING N N 105 EZA C36 H47 SING N N 106 EZA C36 H48 SING N N 107 EZA C37 H49 SING N N 108 EZA C37 H50 SING N N 109 EZA C38 H51 SING N N 110 EZA C38 H52 SING N N 111 # 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 EZA SMILES ACDLabs 12.01 "C(Cc1cc(F)cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C(C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)=O)NC(C=[C@H]CCCC)=O" EZA InChI InChI 1.03 ;InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24-,28+,29+,30+,31+,32+/m1/s1 ; EZA InChIKey InChI 1.03 BAEUBYUDIYWBPI-AIRHAPKHSA-N EZA SMILES_CANONICAL CACTVS 3.385 "CCCC\C=C\C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O" EZA SMILES CACTVS 3.385 "CCCCC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O" EZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C" EZA SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)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 EZA "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZA "Create component" 2018-02-15 RCSB EZA "Initial release" 2018-05-16 RCSB #