data_A1H9F
# 
_chem_comp.id                                    A1H9F 
_chem_comp.name                                  "(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H52 F N5 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-24 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        729.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9F 
_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        9EQM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H9F C10  C1  C 0 1 N N N N N N 30.794 -33.710 42.975 0.403   6.411  -0.139 C10  A1H9F 1   
A1H9F C13  C2  C 0 1 N N N N N N 29.611 -32.328 40.259 -3.056  6.135  1.326  C13  A1H9F 2   
A1H9F C15  C3  C 0 1 N N N N N N 31.306 -30.870 40.943 -3.256  6.593  -1.016 C15  A1H9F 3   
A1H9F C17  C4  C 0 1 N N N N N N 28.919 -34.469 44.423 0.879   3.959  -0.140 C17  A1H9F 4   
A1H9F C20  C5  C 0 1 N N N N N N 23.122 -34.870 46.116 3.141   -2.372 0.172  C20  A1H9F 5   
A1H9F C22  C6  C 0 1 N N S N N N 22.014 -35.141 43.660 0.903   -3.427 0.580  C22  A1H9F 6   
A1H9F C26  C7  C 0 1 Y N N N N N 24.018 -34.088 39.585 -3.406  -1.140 0.246  C26  A1H9F 7   
A1H9F C28  C8  C 0 1 Y N N N N N 24.282 -32.621 37.685 -5.605  -1.715 1.001  C28  A1H9F 8   
A1H9F C01  C9  C 0 1 N N N N N N 23.508 -32.604 49.196 4.030   -0.824 2.725  C01  A1H9F 9   
A1H9F C02  C10 C 0 1 N N N N N N 23.643 -33.037 47.724 4.621   -0.744 1.316  C02  A1H9F 10  
A1H9F C03  C11 C 0 1 N N N N N N 22.951 -32.008 46.808 6.082   -0.297 1.400  C03  A1H9F 11  
A1H9F C05  C12 C 0 1 N N N N N N 25.684 -32.677 45.558 3.881   1.996  1.261  C05  A1H9F 12  
A1H9F C06  C13 C 0 1 N N N N N N 27.174 -32.828 45.202 3.131   3.123  0.549  C06  A1H9F 13  
A1H9F C07  C14 C 0 1 N N N N N N 27.462 -31.955 43.990 3.405   4.449  1.262  C07  A1H9F 14  
A1H9F C08  C15 C 0 1 N N N N N N 28.927 -32.101 43.570 2.655   5.576  0.549  C08  A1H9F 15  
A1H9F C09  C16 C 0 1 N N N N N N 29.272 -33.553 43.250 1.153   5.284  0.574  C09  A1H9F 16  
A1H9F C12  C17 C 0 1 N N N N N N 30.627 -33.387 40.719 -1.562  6.466  1.276  C12  A1H9F 17  
A1H9F C16  C18 C 0 1 N N N N N N 31.672 -31.793 42.113 -1.764  6.929  -1.090 C16  A1H9F 18  
A1H9F C18  C19 C 0 1 N N N N N N 27.466 -34.289 44.889 1.629   2.832  0.573  C18  A1H9F 19  
A1H9F C19  C20 C 0 1 N N R N N N 22.973 -34.397 47.552 4.546   -2.122 0.653  C19  A1H9F 20  
A1H9F C23  C21 C 0 1 N N N N N N 23.039 -34.546 42.919 0.128   -2.138 0.681  C23  A1H9F 21  
A1H9F C25  C22 C 0 1 N N N N N N 24.598 -34.680 40.886 -1.953  -0.878 0.549  C25  A1H9F 22  
A1H9F C27  C23 C 0 1 Y N N N N N 24.777 -33.172 38.864 -4.274  -1.474 1.271  C27  A1H9F 23  
A1H9F C29  C24 C 0 1 Y N N N N N 23.027 -32.988 37.225 -6.076  -1.622 -0.310 C29  A1H9F 24  
A1H9F C30  C25 C 0 1 Y N N N N N 22.463 -32.387 35.924 -7.502  -1.879 -0.606 C30  A1H9F 25  
A1H9F C31  C26 C 0 1 Y N N N N N 23.096 -32.393 34.650 -8.248  -2.889 -0.110 C31  A1H9F 26  
A1H9F C32  C27 C 0 1 N N N N N N 24.474 -32.988 34.342 -7.700  -3.919 0.844  C32  A1H9F 27  
A1H9F C34  C28 C 0 1 Y N N N N N 21.064 -31.304 34.228 -9.848  -1.961 -1.347 C34  A1H9F 28  
A1H9F C36  C29 C 0 1 Y N N N N N 22.271 -33.910 37.943 -5.197  -1.280 -1.338 C36  A1H9F 29  
A1H9F C37  C30 C 0 1 Y N N N N N 22.762 -34.461 39.119 -3.868  -1.041 -1.054 C37  A1H9F 30  
A1H9F C39  C31 C 0 1 N N N N N N 20.594 -34.695 43.104 0.387   -4.437 1.626  C39  A1H9F 31  
A1H9F C40  C32 C 0 1 N N R N N N 19.843 -34.612 44.166 1.686   -5.136 2.105  C40  A1H9F 32  
A1H9F C42  C33 C 0 1 N N N N N N 20.843 -34.099 45.378 2.702   -3.967 2.061  C42  A1H9F 33  
A1H9F C45  C34 C 0 1 N N N N N N 22.914 -36.534 48.876 5.237   -1.401 -1.569 C45  A1H9F 34  
A1H9F C46  C35 C 0 1 N N N N N N 23.625 -37.589 49.754 6.119   -1.529 -2.784 C46  A1H9F 35  
A1H9F C48  C36 C 0 1 N N N N N N 22.751 -38.351 50.751 5.737   -0.717 -4.024 C48  A1H9F 36  
A1H9F C49  C37 C 0 1 N N N N N N 23.226 -39.036 49.471 6.951   -0.309 -3.185 C49  A1H9F 37  
A1H9F F47  F1  F 0 1 N N N N N N 24.927 -37.411 50.113 6.685   -2.792 -2.988 F47  A1H9F 38  
A1H9F N11  N1  N 0 1 N N N N N N 31.212 -33.084 41.933 -1.043  6.161  -0.065 N11  A1H9F 39  
A1H9F N21  N2  N 0 1 N N N N N N 22.020 -34.674 45.148 2.322   -3.181 0.873  N21  A1H9F 40  
A1H9F N24  N3  N 0 1 N N N N N N 23.528 -35.238 41.723 -1.200  -2.130 0.450  N24  A1H9F 41  
A1H9F N33  N4  N 0 1 Y N N N N N 22.247 -31.740 33.651 -9.494  -2.896 -0.530 N33  A1H9F 42  
A1H9F N44  N5  N 0 1 N N N N N N 23.649 -35.359 48.374 5.468   -2.166 -0.485 N44  A1H9F 43  
A1H9F O14  O1  O 0 1 N N N N N N 30.000 -31.021 40.501 -3.736  6.867  0.303  O14  A1H9F 44  
A1H9F O38  O2  O 0 1 N N N N N N 23.498 -33.516 43.247 0.699   -1.108 0.970  O38  A1H9F 45  
A1H9F O41  O3  O 0 1 N N N N N N 19.342 -35.896 44.520 2.068   -6.180 1.206  O41  A1H9F 46  
A1H9F O43  O4  O 0 1 N N N N N N 24.117 -35.402 45.776 2.746   -1.845 -0.847 O43  A1H9F 47  
A1H9F O50  O5  O 0 1 N N N N N N 21.777 -36.676 48.601 4.318   -0.608 -1.568 O50  A1H9F 48  
A1H9F S04  S1  S 0 1 N N N N N N 25.415 -33.232 47.287 3.677   0.452  0.332  S04  A1H9F 49  
A1H9F S35  S2  S 0 1 Y N N N N N 21.048 -31.674 35.802 -8.531  -0.918 -1.665 S35  A1H9F 50  
A1H9F H101 H1  H 0 0 N N N N N N 31.011 -34.780 42.844 0.632   7.362  0.343  H101 A1H9F 51  
A1H9F H102 H2  H 0 0 N N N N N N 31.343 -33.329 43.849 0.711   6.450  -1.184 H102 A1H9F 52  
A1H9F H132 H3  H 0 0 N N N N N N 28.663 -32.508 40.787 -3.198  5.067  1.165  H132 A1H9F 53  
A1H9F H131 H4  H 0 0 N N N N N N 29.456 -32.446 39.176 -3.458  6.413  2.301  H131 A1H9F 54  
A1H9F H152 H5  H 0 0 N N N N N N 31.984 -31.087 40.104 -3.802  7.203  -1.736 H152 A1H9F 55  
A1H9F H151 H6  H 0 0 N N N N N N 31.445 -29.828 41.266 -3.404  5.538  -1.246 H151 A1H9F 56  
A1H9F H171 H7  H 0 0 N N N N N N 29.063 -35.514 44.111 -0.191  3.751  -0.123 H171 A1H9F 57  
A1H9F H172 H8  H 0 0 N N N N N N 29.591 -34.241 45.264 1.220   4.025  -1.173 H172 A1H9F 58  
A1H9F H221 H9  H 0 0 N N N N N N 22.078 -36.239 43.626 0.798   -3.844 -0.422 H221 A1H9F 59  
A1H9F H281 H10 H 0 0 N N N N N N 24.875 -31.909 37.130 -6.281  -1.976 1.801  H281 A1H9F 60  
A1H9F H012 H11 H 0 0 N N N N N N 24.004 -33.343 49.843 4.158   0.135  3.227  H012 A1H9F 61  
A1H9F H011 H12 H 0 0 N N N N N N 23.981 -31.620 49.334 2.969   -1.062 2.661  H011 A1H9F 62  
A1H9F H013 H13 H 0 0 N N N N N N 22.443 -32.539 49.463 4.544   -1.601 3.291  H013 A1H9F 63  
A1H9F H031 H14 H 0 0 N N N N N N 21.893 -31.914 47.095 6.667   -1.061 1.911  H031 A1H9F 64  
A1H9F H032 H15 H 0 0 N N N N N N 23.447 -31.032 46.913 6.475   -0.150 0.394  H032 A1H9F 65  
A1H9F H033 H16 H 0 0 N N N N N N 23.019 -32.344 45.763 6.143   0.640  1.954  H033 A1H9F 66  
A1H9F H052 H17 H 0 0 N N N N N N 25.388 -31.622 45.460 4.940   2.247  1.322  H052 A1H9F 67  
A1H9F H051 H18 H 0 0 N N N N N N 25.079 -33.292 44.876 3.479   1.871  2.266  H051 A1H9F 68  
A1H9F H061 H19 H 0 0 N N N N N N 27.790 -32.500 46.052 3.471   3.190  -0.485 H061 A1H9F 69  
A1H9F H072 H20 H 0 0 N N N N N N 27.259 -30.904 44.243 3.064   4.382  2.295  H072 A1H9F 70  
A1H9F H071 H21 H 0 0 N N N N N N 26.813 -32.263 43.157 4.475   4.657  1.245  H071 A1H9F 71  
A1H9F H082 H22 H 0 0 N N N N N N 29.571 -31.753 44.391 2.849   6.520  1.058  H082 A1H9F 72  
A1H9F H081 H23 H 0 0 N N N N N N 29.106 -31.485 42.676 2.995   5.642  -0.484 H081 A1H9F 73  
A1H9F H091 H24 H 0 0 N N N N N N 28.713 -33.872 42.358 0.812   5.218  1.607  H091 A1H9F 74  
A1H9F H121 H25 H 0 0 N N N N N N 30.109 -34.353 40.811 -1.417  7.525  1.491  H121 A1H9F 75  
A1H9F H122 H26 H 0 0 N N N N N N 31.418 -33.467 39.959 -1.032  5.867  2.017  H122 A1H9F 76  
A1H9F H161 H27 H 0 0 N N N N N N 32.767 -31.819 42.212 -1.381  6.668  -2.077 H161 A1H9F 77  
A1H9F H162 H28 H 0 0 N N N N N N 31.230 -31.386 43.035 -1.622  7.995  -0.914 H162 A1H9F 78  
A1H9F H181 H29 H 0 0 N N N N N N 26.787 -34.630 44.093 1.289   2.765  1.606  H181 A1H9F 79  
A1H9F H182 H30 H 0 0 N N N N N N 27.301 -34.891 45.794 1.434   1.887  0.065  H182 A1H9F 80  
A1H9F H191 H31 H 0 0 N N N N N N 21.908 -34.326 47.816 4.825   -2.888 1.377  H191 A1H9F 81  
A1H9F H252 H32 H 0 0 N N N N N N 25.312 -35.478 40.633 -1.557  -0.158 -0.168 H252 A1H9F 82  
A1H9F H251 H33 H 0 0 N N N N N N 25.117 -33.887 41.444 -1.859  -0.475 1.557  H251 A1H9F 83  
A1H9F H271 H34 H 0 0 N N N N N N 25.756 -32.887 39.221 -3.908  -1.546 2.284  H271 A1H9F 84  
A1H9F H322 H35 H 0 0 N N N N N N 24.706 -32.844 33.276 -7.912  -3.615 1.868  H322 A1H9F 85  
A1H9F H321 H36 H 0 0 N N N N N N 25.236 -32.484 34.955 -8.170  -4.883 0.646  H321 A1H9F 86  
A1H9F H323 H37 H 0 0 N N N N N N 24.469 -34.063 34.574 -6.623  -4.005 0.706  H323 A1H9F 87  
A1H9F H341 H38 H 0 0 N N N N N N 20.270 -30.793 33.704 -10.837 -1.851 -1.766 H341 A1H9F 88  
A1H9F H361 H39 H 0 0 N N N N N N 21.295 -34.199 37.583 -5.555  -1.206 -2.354 H361 A1H9F 89  
A1H9F H371 H40 H 0 0 N N N N N N 22.170 -35.177 39.670 -3.187  -0.775 -1.849 H371 A1H9F 90  
A1H9F H391 H41 H 0 0 N N N N N N 20.662 -33.721 42.598 -0.101  -3.921 2.453  H391 A1H9F 91  
A1H9F H392 H42 H 0 0 N N N N N N 20.197 -35.445 42.404 -0.291  -5.156 1.166  H392 A1H9F 92  
A1H9F H401 H43 H 0 0 N N N N N N 19.027 -33.882 44.064 1.573   -5.518 3.119  H401 A1H9F 93  
A1H9F H421 H44 H 0 0 N N N N N N 20.941 -33.004 45.355 2.619   -3.358 2.961  H421 A1H9F 94  
A1H9F H422 H45 H 0 0 N N N N N N 20.449 -34.411 46.357 3.717   -4.350 1.956  H422 A1H9F 95  
A1H9F H481 H46 H 0 0 N N N N N N 21.691 -38.083 50.871 5.927   -1.168 -4.998 H481 A1H9F 96  
A1H9F H482 H47 H 0 0 N N N N N N 23.164 -38.656 51.724 4.847   -0.091 -3.961 H482 A1H9F 97  
A1H9F H491 H48 H 0 0 N N N N N N 22.508 -39.261 48.669 6.860   0.586  -2.570 H491 A1H9F 98  
A1H9F H492 H49 H 0 0 N N N N N N 23.981 -39.835 49.522 7.939   -0.491 -3.609 H492 A1H9F 99  
A1H9F H241 H51 H 0 0 N N N N N N 23.121 -36.116 41.470 -1.657  -2.954 0.219  H241 A1H9F 100 
A1H9F H441 H52 H 0 0 N N N N N N 24.614 -35.233 48.605 6.244   -2.747 -0.458 H441 A1H9F 101 
A1H9F H411 H53 H 0 0 N N N N N N 18.797 -35.821 45.295 2.875   -6.646 1.464  H411 A1H9F 102 
# 
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 
A1H9F N33 C34  DOUB Y N 1   
A1H9F N33 C31  SING Y N 2   
A1H9F C34 S35  SING Y N 3   
A1H9F C32 C31  SING N N 4   
A1H9F C31 C30  DOUB Y N 5   
A1H9F S35 C30  SING Y N 6   
A1H9F C30 C29  SING N N 7   
A1H9F C29 C28  DOUB Y N 8   
A1H9F C29 C36  SING Y N 9   
A1H9F C28 C27  SING Y N 10  
A1H9F C36 C37  DOUB Y N 11  
A1H9F C27 C26  DOUB Y N 12  
A1H9F C37 C26  SING Y N 13  
A1H9F C26 C25  SING N N 14  
A1H9F C13 O14  SING N N 15  
A1H9F C13 C12  SING N N 16  
A1H9F O14 C15  SING N N 17  
A1H9F C12 N11  SING N N 18  
A1H9F C25 N24  SING N N 19  
A1H9F C15 C16  SING N N 20  
A1H9F N24 C23  SING N N 21  
A1H9F N11 C16  SING N N 22  
A1H9F N11 C10  SING N N 23  
A1H9F C23 O38  DOUB N N 24  
A1H9F C23 C22  SING N N 25  
A1H9F C10 C09  SING N N 26  
A1H9F C39 C22  SING N N 27  
A1H9F C39 C40  SING N N 28  
A1H9F C09 C08  SING N N 29  
A1H9F C09 C17  SING N N 30  
A1H9F C08 C07  SING N N 31  
A1H9F C22 N21  SING N N 32  
A1H9F C07 C06  SING N N 33  
A1H9F C40 O41  SING N N 34  
A1H9F C40 C42  SING N N 35  
A1H9F C17 C18  SING N N 36  
A1H9F C18 C06  SING N N 37  
A1H9F N21 C42  SING N N 38  
A1H9F N21 C20  SING N N 39  
A1H9F C06 C05  SING N N 40  
A1H9F C05 S04  SING N N 41  
A1H9F O43 C20  DOUB N N 42  
A1H9F C20 C19  SING N N 43  
A1H9F C03 C02  SING N N 44  
A1H9F S04 C02  SING N N 45  
A1H9F C19 C02  SING N N 46  
A1H9F C19 N44  SING N N 47  
A1H9F C02 C01  SING N N 48  
A1H9F N44 C45  SING N N 49  
A1H9F O50 C45  DOUB N N 50  
A1H9F C45 C46  SING N N 51  
A1H9F C49 C46  SING N N 52  
A1H9F C49 C48  SING N N 53  
A1H9F C46 F47  SING N N 54  
A1H9F C46 C48  SING N N 55  
A1H9F C10 H101 SING N N 56  
A1H9F C10 H102 SING N N 57  
A1H9F C13 H132 SING N N 58  
A1H9F C13 H131 SING N N 59  
A1H9F C15 H152 SING N N 60  
A1H9F C15 H151 SING N N 61  
A1H9F C17 H171 SING N N 62  
A1H9F C17 H172 SING N N 63  
A1H9F C22 H221 SING N N 64  
A1H9F C28 H281 SING N N 65  
A1H9F C01 H012 SING N N 66  
A1H9F C01 H011 SING N N 67  
A1H9F C01 H013 SING N N 68  
A1H9F C03 H031 SING N N 69  
A1H9F C03 H032 SING N N 70  
A1H9F C03 H033 SING N N 71  
A1H9F C05 H052 SING N N 72  
A1H9F C05 H051 SING N N 73  
A1H9F C06 H061 SING N N 74  
A1H9F C07 H072 SING N N 75  
A1H9F C07 H071 SING N N 76  
A1H9F C08 H082 SING N N 77  
A1H9F C08 H081 SING N N 78  
A1H9F C09 H091 SING N N 79  
A1H9F C12 H121 SING N N 80  
A1H9F C12 H122 SING N N 81  
A1H9F C16 H161 SING N N 82  
A1H9F C16 H162 SING N N 83  
A1H9F C18 H181 SING N N 84  
A1H9F C18 H182 SING N N 85  
A1H9F C19 H191 SING N N 86  
A1H9F C25 H252 SING N N 87  
A1H9F C25 H251 SING N N 88  
A1H9F C27 H271 SING N N 89  
A1H9F C32 H322 SING N N 90  
A1H9F C32 H321 SING N N 91  
A1H9F C32 H323 SING N N 92  
A1H9F C34 H341 SING N N 93  
A1H9F C36 H361 SING N N 94  
A1H9F C37 H371 SING N N 95  
A1H9F C39 H391 SING N N 96  
A1H9F C39 H392 SING N N 97  
A1H9F C40 H401 SING N N 98  
A1H9F C42 H421 SING N N 99  
A1H9F C42 H422 SING N N 100 
A1H9F C48 H481 SING N N 101 
A1H9F C48 H482 SING N N 102 
A1H9F C49 H491 SING N N 103 
A1H9F C49 H492 SING N N 104 
A1H9F N24 H241 SING N N 105 
A1H9F N44 H441 SING N N 106 
A1H9F O41 H411 SING N N 107 
# 
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 
A1H9F InChI            InChI                1.06  "InChI=1S/C37H52FN5O5S2/c1-24-31(49-23-40-24)28-10-8-25(9-11-28)19-39-33(45)30-18-29(44)21-43(30)34(46)32(41-35(47)37(38)12-13-37)36(2,3)50-22-27-6-4-26(5-7-27)20-42-14-16-48-17-15-42/h8-11,23,26-27,29-30,32,44H,4-7,12-22H2,1-3H3,(H,39,45)(H,41,47)/t26-,27-,29-,30+,32-/m1/s1" 
A1H9F InChIKey         InChI                1.06  CLXVPFKDBLSVPK-YBLDIBISSA-N                                                                                                                                                                                                                                                          
A1H9F 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)SC[C@@H]5CC[C@H](CC5)CN6CCOCC6)cc2"                                                                                                                                                                      
A1H9F SMILES           CACTVS               3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[CH](CC5)CN6CCOCC6)cc2"                                                                                                                                                                               
A1H9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)O"                                                                                                                                                                               
A1H9F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)O"                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H9F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{R})-1-[(2~{R})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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 
A1H9F "Create component" 2024-04-24 PDBE 
A1H9F "Initial release"  2024-08-28 RCSB 
# 
