data_FWZ # _chem_comp.id FWZ _chem_comp.name "(2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C49 H58 F N9 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-09 _chem_comp.pdbx_modified_date 2019-06-07 _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 920.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWZ _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 6HAX _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 FWZ N1 N1 N 0 1 N N N -36.560 14.567 -33.267 -10.158 -2.047 -0.214 N1 FWZ 1 FWZ C4 C1 C 0 1 N N N -35.993 14.321 -30.940 -7.971 -1.055 0.134 C4 FWZ 2 FWZ C5 C2 C 0 1 N N N -35.800 17.401 -30.781 -6.729 -3.382 -1.123 C5 FWZ 3 FWZ C6 C3 C 0 1 N N N -36.291 17.507 -33.210 -8.409 -2.172 -2.522 C6 FWZ 4 FWZ C7 C4 C 0 1 N N N -38.004 16.604 -31.659 -8.995 -4.369 -1.488 C7 FWZ 5 FWZ C10 C5 C 0 1 N N S -34.987 13.195 -29.044 -6.003 0.133 1.134 C10 FWZ 6 FWZ C13 C6 C 0 1 N N N -33.545 14.659 -30.349 -6.427 -2.126 1.800 C13 FWZ 7 FWZ C15 C7 C 0 1 N N N -36.026 13.634 -28.011 -5.375 0.512 -0.182 C15 FWZ 8 FWZ C20 C8 C 0 1 Y N N -37.347 13.521 -23.786 -1.689 2.866 -0.808 C20 FWZ 9 FWZ C21 C9 C 0 1 Y N N -36.713 13.471 -22.547 -0.833 3.938 -0.619 C21 FWZ 10 FWZ C22 C10 C 0 1 Y N N -35.510 12.787 -22.400 -1.255 5.228 -0.941 C22 FWZ 11 FWZ C24 C11 C 0 1 Y N N -35.599 12.181 -24.729 -3.384 4.354 -1.636 C24 FWZ 12 FWZ C26 C12 C 0 1 Y N N -35.341 12.198 -19.885 -0.660 7.543 -0.136 C26 FWZ 13 FWZ C28 C13 C 0 1 Y N N -33.281 12.654 -19.250 1.454 8.052 -0.611 C28 FWZ 14 FWZ C2 C14 C 0 1 N N S -35.900 15.248 -32.163 -8.733 -2.342 -0.051 C2 FWZ 15 FWZ C3 C15 C 0 1 N N N -36.494 16.675 -31.943 -8.217 -3.066 -1.296 C3 FWZ 16 FWZ N8 N2 N 0 1 N N N -34.895 14.112 -30.187 -6.898 -1.018 0.948 N8 FWZ 17 FWZ O9 O1 O 0 1 N N N -37.053 13.769 -30.685 -8.324 -0.053 -0.451 O9 FWZ 18 FWZ C11 C16 C 0 1 N N N -33.574 13.241 -28.429 -4.908 -0.295 2.134 C11 FWZ 19 FWZ C12 C17 C 0 1 N N R -32.676 13.673 -29.578 -4.920 -1.842 2.022 C12 FWZ 20 FWZ O14 O2 O 0 1 N N N -32.299 12.548 -30.388 -4.458 -2.447 3.232 O14 FWZ 21 FWZ O16 O3 O 0 1 N N N -36.284 14.828 -27.827 -5.654 -0.105 -1.188 O16 FWZ 22 FWZ N17 N3 N 0 1 N N N -36.605 12.645 -27.329 -4.503 1.538 -0.242 N17 FWZ 23 FWZ C18 C18 C 0 1 N N N -37.516 12.889 -26.221 -3.892 1.907 -1.521 C18 FWZ 24 FWZ C19 C19 C 0 1 Y N N -36.799 12.870 -24.897 -2.964 3.076 -1.317 C19 FWZ 25 FWZ C23 C20 C 0 1 Y N N -34.955 12.154 -23.506 -2.538 5.429 -1.452 C23 FWZ 26 FWZ C25 C21 C 0 1 Y N N -34.864 12.686 -21.076 -0.347 6.377 -0.741 C25 FWZ 27 FWZ N27 N4 N 0 1 Y N N -34.431 12.218 -18.847 0.327 8.410 -0.090 N27 FWZ 28 FWZ S29 S1 S 0 1 Y N N -33.185 13.113 -20.902 1.338 6.470 -1.250 S29 FWZ 29 FWZ C30 C22 C 0 1 N N N -36.721 11.695 -19.607 -2.026 7.829 0.432 C30 FWZ 30 FWZ C31 C23 C 0 1 N N N -36.109 14.072 -34.425 -11.080 -2.976 0.109 C31 FWZ 31 FWZ C32 C24 C 0 1 N N N -37.190 13.443 -35.335 -12.547 -2.672 -0.059 C32 FWZ 32 FWZ O33 O4 O 0 1 N N N -34.936 14.083 -34.772 -10.729 -4.056 0.534 O33 FWZ 33 FWZ F34 F1 F 0 1 N N N -38.413 13.334 -34.648 -12.863 -1.768 -1.079 F34 FWZ 34 FWZ C35 C25 C 0 1 N N N -37.329 13.758 -36.770 -13.539 -3.804 0.215 C35 FWZ 35 FWZ C36 C26 C 0 1 N N N -36.940 12.376 -36.326 -13.411 -2.643 1.204 C36 FWZ 36 FWZ O37 O5 O 0 1 N N N -38.540 14.170 -24.018 -1.279 1.607 -0.501 O37 FWZ 37 FWZ C38 C27 C 0 1 N N N -39.176 14.888 -22.942 0.047 1.464 0.013 C38 FWZ 38 FWZ C39 C28 C 0 1 N N N -38.566 16.267 -22.809 0.326 -0.013 0.298 C39 FWZ 39 FWZ C40 C29 C 0 1 N N N -39.240 19.906 -27.322 5.689 -0.578 2.374 C40 FWZ 40 FWZ N41 N5 N 0 1 N N N -40.275 19.399 -28.239 6.325 0.744 2.453 N41 FWZ 41 FWZ C42 C30 C 0 1 N N N -39.813 19.420 -29.636 6.529 1.311 1.112 C42 FWZ 42 FWZ C43 C31 C 0 1 N N N -40.992 19.307 -30.606 7.521 0.439 0.339 C43 FWZ 43 FWZ N44 N6 N 0 1 N N N -42.139 18.659 -29.962 8.790 0.371 1.078 N44 FWZ 44 FWZ C45 C32 C 0 1 N N N -42.665 19.462 -28.852 8.585 -0.196 2.418 C45 FWZ 45 FWZ C46 C33 C 0 1 N N N -41.529 20.160 -28.109 7.593 0.676 3.192 C46 FWZ 46 FWZ C47 C34 C 0 1 Y N N -43.061 18.001 -30.825 9.744 -0.358 0.367 C47 FWZ 47 FWZ C48 C35 C 0 1 Y N N -44.355 18.466 -31.055 9.524 -1.688 0.027 C48 FWZ 48 FWZ C49 C36 C 0 1 Y N N -45.163 17.771 -31.962 10.525 -2.354 -0.685 C49 FWZ 49 FWZ N50 N7 N 0 1 Y N N -44.701 16.709 -32.636 11.639 -1.714 -1.014 N50 FWZ 50 FWZ N51 N8 N 0 1 Y N N -43.464 16.227 -32.398 11.843 -0.486 -0.701 N51 FWZ 51 FWZ C52 C37 C 0 1 Y N N -42.648 16.834 -31.528 10.953 0.230 -0.033 C52 FWZ 52 FWZ N53 N9 N 0 1 N N N -41.463 16.232 -31.368 11.222 1.560 0.283 N53 FWZ 53 FWZ C54 C38 C 0 1 Y N N -46.539 18.221 -32.314 10.342 -3.774 -1.072 C54 FWZ 54 FWZ C55 C39 C 0 1 Y N N -47.360 17.483 -33.186 11.345 -4.444 -1.780 C55 FWZ 55 FWZ C56 C40 C 0 1 Y N N -48.671 17.895 -33.446 11.165 -5.770 -2.137 C56 FWZ 56 FWZ C57 C41 C 0 1 Y N N -49.172 19.037 -32.844 9.999 -6.428 -1.795 C57 FWZ 57 FWZ C58 C42 C 0 1 Y N N -48.400 19.737 -31.942 9.005 -5.768 -1.095 C58 FWZ 58 FWZ C59 C43 C 0 1 Y N N -47.094 19.341 -31.685 9.172 -4.448 -0.728 C59 FWZ 59 FWZ O60 O6 O 0 1 N N N -46.904 16.417 -33.893 12.490 -3.796 -2.117 O60 FWZ 60 FWZ C61 C44 C 0 1 Y N N -38.760 17.168 -24.008 1.724 -0.165 0.840 C61 FWZ 61 FWZ C62 C45 C 0 1 Y N N -37.924 17.090 -25.119 2.783 -0.365 -0.026 C62 FWZ 62 FWZ C63 C46 C 0 1 Y N N -38.071 17.969 -26.183 4.066 -0.498 0.470 C63 FWZ 63 FWZ C64 C47 C 0 1 Y N N -39.014 18.992 -26.139 4.291 -0.431 1.833 C64 FWZ 64 FWZ C65 C48 C 0 1 Y N N -39.847 19.067 -25.033 3.232 -0.231 2.699 C65 FWZ 65 FWZ C66 C49 C 0 1 Y N N -39.705 18.189 -23.973 1.949 -0.098 2.202 C66 FWZ 66 FWZ H1 H1 H 0 1 N N N -37.544 14.445 -33.134 -10.439 -1.181 -0.550 H1 FWZ 67 FWZ H2 H2 H 0 1 N N N -35.931 16.822 -29.855 -6.186 -2.463 -0.902 H2 FWZ 68 FWZ H3 H3 H 0 1 N N N -34.727 17.502 -31.001 -6.601 -4.086 -0.301 H3 FWZ 69 FWZ H4 H4 H 0 1 N N N -36.244 18.399 -30.655 -6.342 -3.821 -2.042 H4 FWZ 70 FWZ H5 H5 H 0 1 N N N -36.708 18.514 -33.059 -7.854 -1.244 -2.386 H5 FWZ 71 FWZ H6 H6 H 0 1 N N N -35.216 17.585 -33.429 -8.041 -2.688 -3.409 H6 FWZ 72 FWZ H7 H7 H 0 1 N N N -36.803 17.021 -34.054 -9.468 -1.947 -2.646 H7 FWZ 73 FWZ H8 H8 H 0 1 N N N -38.179 16.010 -30.750 -8.628 -4.885 -2.375 H8 FWZ 74 FWZ H9 H9 H 0 1 N N N -38.398 17.621 -31.513 -8.859 -5.006 -0.614 H9 FWZ 75 FWZ H10 H10 H 0 1 N N N -38.515 16.131 -32.510 -10.055 -4.144 -1.611 H10 FWZ 76 FWZ H11 H11 H 0 1 N N N -35.209 12.173 -29.384 -6.561 0.979 1.536 H11 FWZ 77 FWZ H12 H12 H 0 1 N N N -33.257 14.692 -31.410 -6.958 -2.124 2.752 H12 FWZ 78 FWZ H13 H13 H 0 1 N N N -33.474 15.669 -29.918 -6.562 -3.080 1.291 H13 FWZ 79 FWZ H14 H14 H 0 1 N N N -37.157 13.966 -21.696 0.159 3.776 -0.223 H14 FWZ 80 FWZ H15 H15 H 0 1 N N N -35.165 11.659 -25.569 -4.376 4.511 -2.032 H15 FWZ 81 FWZ H16 H16 H 0 1 N N N -32.432 12.725 -18.586 2.342 8.665 -0.640 H16 FWZ 82 FWZ H17 H17 H 0 1 N N N -34.835 15.370 -32.410 -8.591 -2.977 0.824 H17 FWZ 83 FWZ H18 H18 H 0 1 N N N -33.279 12.249 -28.056 -3.938 0.105 1.839 H18 FWZ 84 FWZ H19 H19 H 0 1 N N N -33.531 13.970 -27.606 -5.163 0.024 3.145 H19 FWZ 85 FWZ H20 H20 H 0 1 N N N -31.789 14.189 -29.183 -4.330 -2.177 1.170 H20 FWZ 86 FWZ H21 H21 H 0 1 N N N -31.760 11.956 -29.877 -4.540 -3.410 3.246 H21 FWZ 87 FWZ H22 H22 H 0 1 N N N -36.406 11.700 -27.589 -4.280 2.033 0.562 H22 FWZ 88 FWZ H23 H23 H 0 1 N N N -37.988 13.873 -26.357 -3.329 1.060 -1.913 H23 FWZ 89 FWZ H24 H24 H 0 1 N N N -38.291 12.108 -26.218 -4.673 2.183 -2.230 H24 FWZ 90 FWZ H25 H25 H 0 1 N N N -34.012 11.636 -23.409 -2.869 6.426 -1.703 H25 FWZ 91 FWZ H26 H26 H 0 1 N N N -36.799 11.401 -18.550 -2.679 8.197 -0.360 H26 FWZ 92 FWZ H27 H27 H 0 1 N N N -37.451 12.490 -19.821 -2.444 6.914 0.851 H27 FWZ 93 FWZ H28 H28 H 0 1 N N N -36.929 10.824 -20.246 -1.944 8.583 1.215 H28 FWZ 94 FWZ H29 H29 H 0 1 N N N -36.591 14.406 -37.266 -14.438 -3.845 -0.400 H29 FWZ 95 FWZ H30 H30 H 0 1 N N N -38.325 13.939 -37.201 -13.130 -4.769 0.516 H30 FWZ 96 FWZ H31 H31 H 0 1 N N N -37.650 11.543 -36.430 -12.919 -2.844 2.155 H31 FWZ 97 FWZ H32 H32 H 0 1 N N N -35.917 12.009 -36.496 -14.226 -1.920 1.239 H32 FWZ 98 FWZ H33 H33 H 0 1 N N N -40.251 14.984 -23.153 0.763 1.834 -0.721 H33 FWZ 99 FWZ H34 H34 H 0 1 N N N -39.035 14.335 -22.002 0.143 2.036 0.935 H34 FWZ 100 FWZ H35 H35 H 0 1 N N N -37.485 16.148 -22.643 -0.390 -0.383 1.032 H35 FWZ 101 FWZ H36 H36 H 0 1 N N N -39.020 16.758 -21.936 0.230 -0.586 -0.624 H36 FWZ 102 FWZ H37 H37 H 0 1 N N N -38.295 20.005 -27.877 6.270 -1.221 1.712 H37 FWZ 103 FWZ H38 H38 H 0 1 N N N -39.552 20.893 -26.950 5.650 -1.021 3.369 H38 FWZ 104 FWZ H40 H40 H 0 1 N N N -39.129 18.575 -29.801 5.578 1.340 0.581 H40 FWZ 105 FWZ H41 H41 H 0 1 N N N -39.281 20.364 -29.825 6.926 2.322 1.202 H41 FWZ 106 FWZ H42 H42 H 0 1 N N N -40.685 18.711 -31.478 7.112 -0.564 0.226 H42 FWZ 107 FWZ H43 H43 H 0 1 N N N -41.286 20.315 -30.935 7.697 0.874 -0.645 H43 FWZ 108 FWZ H44 H44 H 0 1 N N N -43.356 20.220 -29.250 8.187 -1.207 2.329 H44 FWZ 109 FWZ H45 H45 H 0 1 N N N -43.204 18.805 -28.154 9.536 -0.224 2.950 H45 FWZ 110 FWZ H46 H46 H 0 1 N N N -41.386 21.166 -28.531 8.003 1.680 3.305 H46 FWZ 111 FWZ H47 H47 H 0 1 N N N -41.792 20.243 -27.044 7.418 0.242 4.176 H47 FWZ 112 FWZ H48 H48 H 0 1 N N N -44.726 19.343 -30.545 8.609 -2.190 0.305 H48 FWZ 113 FWZ H49 H49 H 0 1 N N N -41.420 15.420 -31.950 12.062 1.962 0.013 H49 FWZ 114 FWZ H50 H50 H 0 1 N N N -40.731 16.864 -31.623 10.569 2.083 0.773 H50 FWZ 115 FWZ H51 H51 H 0 1 N N N -49.293 17.322 -34.117 11.938 -6.291 -2.684 H51 FWZ 116 FWZ H52 H52 H 0 1 N N N -50.168 19.379 -33.081 9.863 -7.462 -2.075 H52 FWZ 117 FWZ H53 H53 H 0 1 N N N -48.812 20.596 -31.434 8.096 -6.288 -0.831 H53 FWZ 118 FWZ H54 H54 H 0 1 N N N -46.496 19.908 -30.987 8.396 -3.937 -0.177 H54 FWZ 119 FWZ H55 H55 H 0 1 N N N -46.009 16.226 -33.637 13.190 -3.863 -1.452 H55 FWZ 120 FWZ H56 H56 H 0 1 N N N -37.152 16.336 -25.153 2.608 -0.417 -1.090 H56 FWZ 121 FWZ H57 H57 H 0 1 N N N -37.446 17.858 -27.056 4.893 -0.655 -0.206 H57 FWZ 122 FWZ H58 H58 H 0 1 N N N -40.618 19.822 -24.998 3.407 -0.179 3.763 H58 FWZ 123 FWZ H59 H59 H 0 1 N N N -40.338 18.298 -23.105 1.122 0.063 2.878 H59 FWZ 124 # # 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 FWZ C35 C36 SING N N 1 FWZ C35 C32 SING N N 2 FWZ C36 C32 SING N N 3 FWZ C32 F34 SING N N 4 FWZ C32 C31 SING N N 5 FWZ O33 C31 DOUB N N 6 FWZ C31 N1 SING N N 7 FWZ O60 C55 SING N N 8 FWZ C56 C55 DOUB Y N 9 FWZ C56 C57 SING Y N 10 FWZ N1 C2 SING N N 11 FWZ C6 C3 SING N N 12 FWZ C55 C54 SING Y N 13 FWZ C57 C58 DOUB Y N 14 FWZ N50 N51 DOUB Y N 15 FWZ N50 C49 SING Y N 16 FWZ N51 C52 SING Y N 17 FWZ C54 C49 SING N N 18 FWZ C54 C59 DOUB Y N 19 FWZ C2 C3 SING N N 20 FWZ C2 C4 SING N N 21 FWZ C49 C48 DOUB Y N 22 FWZ C3 C7 SING N N 23 FWZ C3 C5 SING N N 24 FWZ C58 C59 SING Y N 25 FWZ C52 N53 SING N N 26 FWZ C52 C47 DOUB Y N 27 FWZ C48 C47 SING Y N 28 FWZ C4 O9 DOUB N N 29 FWZ C4 N8 SING N N 30 FWZ C47 N44 SING N N 31 FWZ C43 N44 SING N N 32 FWZ C43 C42 SING N N 33 FWZ O14 C12 SING N N 34 FWZ C13 N8 SING N N 35 FWZ C13 C12 SING N N 36 FWZ N8 C10 SING N N 37 FWZ N44 C45 SING N N 38 FWZ C42 N41 SING N N 39 FWZ C12 C11 SING N N 40 FWZ C10 C11 SING N N 41 FWZ C10 C15 SING N N 42 FWZ C45 C46 SING N N 43 FWZ N41 C46 SING N N 44 FWZ N41 C40 SING N N 45 FWZ C15 O16 DOUB N N 46 FWZ C15 N17 SING N N 47 FWZ N17 C18 SING N N 48 FWZ C40 C64 SING N N 49 FWZ C18 C19 SING N N 50 FWZ C63 C64 DOUB Y N 51 FWZ C63 C62 SING Y N 52 FWZ C64 C65 SING Y N 53 FWZ C62 C61 DOUB Y N 54 FWZ C65 C66 DOUB Y N 55 FWZ C19 C24 DOUB Y N 56 FWZ C19 C20 SING Y N 57 FWZ C24 C23 SING Y N 58 FWZ O37 C20 SING N N 59 FWZ O37 C38 SING N N 60 FWZ C61 C66 SING Y N 61 FWZ C61 C39 SING N N 62 FWZ C20 C21 DOUB Y N 63 FWZ C23 C22 DOUB Y N 64 FWZ C38 C39 SING N N 65 FWZ C21 C22 SING Y N 66 FWZ C22 C25 SING N N 67 FWZ C25 S29 SING Y N 68 FWZ C25 C26 DOUB Y N 69 FWZ S29 C28 SING Y N 70 FWZ C26 C30 SING N N 71 FWZ C26 N27 SING Y N 72 FWZ C28 N27 DOUB Y N 73 FWZ N1 H1 SING N N 74 FWZ C5 H2 SING N N 75 FWZ C5 H3 SING N N 76 FWZ C5 H4 SING N N 77 FWZ C6 H5 SING N N 78 FWZ C6 H6 SING N N 79 FWZ C6 H7 SING N N 80 FWZ C7 H8 SING N N 81 FWZ C7 H9 SING N N 82 FWZ C7 H10 SING N N 83 FWZ C10 H11 SING N N 84 FWZ C13 H12 SING N N 85 FWZ C13 H13 SING N N 86 FWZ C21 H14 SING N N 87 FWZ C24 H15 SING N N 88 FWZ C28 H16 SING N N 89 FWZ C2 H17 SING N N 90 FWZ C11 H18 SING N N 91 FWZ C11 H19 SING N N 92 FWZ C12 H20 SING N N 93 FWZ O14 H21 SING N N 94 FWZ N17 H22 SING N N 95 FWZ C18 H23 SING N N 96 FWZ C18 H24 SING N N 97 FWZ C23 H25 SING N N 98 FWZ C30 H26 SING N N 99 FWZ C30 H27 SING N N 100 FWZ C30 H28 SING N N 101 FWZ C35 H29 SING N N 102 FWZ C35 H30 SING N N 103 FWZ C36 H31 SING N N 104 FWZ C36 H32 SING N N 105 FWZ C38 H33 SING N N 106 FWZ C38 H34 SING N N 107 FWZ C39 H35 SING N N 108 FWZ C39 H36 SING N N 109 FWZ C40 H37 SING N N 110 FWZ C40 H38 SING N N 111 FWZ C42 H40 SING N N 112 FWZ C42 H41 SING N N 113 FWZ C43 H42 SING N N 114 FWZ C43 H43 SING N N 115 FWZ C45 H44 SING N N 116 FWZ C45 H45 SING N N 117 FWZ C46 H46 SING N N 118 FWZ C46 H47 SING N N 119 FWZ C48 H48 SING N N 120 FWZ N53 H49 SING N N 121 FWZ N53 H50 SING N N 122 FWZ C56 H51 SING N N 123 FWZ C57 H52 SING N N 124 FWZ C58 H53 SING N N 125 FWZ C59 H54 SING N N 126 FWZ O60 H55 SING N N 127 FWZ C62 H56 SING N N 128 FWZ C63 H57 SING N N 129 FWZ C65 H58 SING N N 130 FWZ C66 H59 SING N N 131 # # 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 FWZ InChI InChI 1.03 "InChI=1S/C49H58FN9O6S/c1-30-42(66-29-53-30)33-13-14-34(26-52-45(62)39-24-35(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)16-17-49)41(23-33)65-22-15-31-9-11-32(12-10-31)27-57-18-20-58(21-19-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,35,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t35-,39+,43-/m1/s1" FWZ InChIKey InChI 1.03 UTZVLJZPTDCKCT-XBPZXCMESA-N FWZ SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2" FWZ SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2" FWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O" FWZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O" # _pdbx_chem_comp_identifier.comp_id FWZ _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 "(2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWZ "Create component" 2018-08-09 EBI FWZ "Initial release" 2019-06-12 RCSB ##