data_A1H6O
# 
_chem_comp.id                                    A1H6O 
_chem_comp.name                                  "(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-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                     2024-03-26 
_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                     A1H6O 
_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        9EQJ 
_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 
A1H6O C10  C1  C 0 1 N N N N N N -16.597 -25.914 -1.788  6.936   2.670  1.479  C10  A1H6O 1   
A1H6O C13  C2  C 0 1 N N N N N N -13.793 -27.214 -3.009  9.708   2.422  -1.059 C13  A1H6O 2   
A1H6O C15  C3  C 0 1 N N N N N N -15.399 -27.672 -4.626  8.576   4.510  -1.370 C15  A1H6O 3   
A1H6O C17  C4  C 0 1 N N N N N N -16.655 -26.343 0.683   4.910   1.964  0.198  C17  A1H6O 4   
A1H6O C20  C5  C 0 1 N N N N N N -17.028 -21.322 2.551   0.409   -2.797 0.010  C20  A1H6O 5   
A1H6O C22  C6  C 0 1 N N S N N N -16.347 -20.295 0.151   -2.084  -2.868 0.269  C22  A1H6O 6   
A1H6O C26  C7  C 0 1 Y N N N N N -17.422 -22.202 -3.848  -5.032  1.031  0.362  C26  A1H6O 7   
A1H6O C28  C8  C 0 1 Y N N N N N -16.492 -23.331 -5.772  -7.310  1.321  1.041  C28  A1H6O 8   
A1H6O C01  C9  C 0 1 N N N N N N -15.337 -23.702 3.189   1.715   -2.170 2.769  C01  A1H6O 9   
A1H6O C02  C10 C 0 1 N N N N N N -16.412 -23.198 4.185   2.363   -2.132 1.383  C02  A1H6O 10  
A1H6O C03  C11 C 0 1 N N N N N N -15.888 -23.375 5.631   3.871   -2.353 1.520  C03  A1H6O 11  
A1H6O C05  C12 C 0 1 N N N N N N -18.486 -24.330 2.251   2.830   0.641  1.780  C05  A1H6O 12  
A1H6O C06  C13 C 0 1 N N N N N N -18.813 -25.815 1.968   2.655   2.072  1.268  C06  A1H6O 13  
A1H6O C07  C14 C 0 1 N N N N N N -19.600 -25.880 0.654   3.195   3.056  2.308  C07  A1H6O 14  
A1H6O C08  C15 C 0 1 N N N N N N -18.732 -25.583 -0.572  4.681   2.778  2.549  C08  A1H6O 15  
A1H6O C09  C16 C 0 1 N N N N N N -17.464 -26.431 -0.614  5.450   2.948  1.238  C09  A1H6O 16  
A1H6O C12  C17 C 0 1 N N N N N N -14.923 -27.378 -1.990  8.989   2.217  0.277  C12  A1H6O 17  
A1H6O C16  C18 C 0 1 N N N N N N -16.202 -26.659 -3.799  7.846   4.326  -0.036 C16  A1H6O 18  
A1H6O C18  C19 C 0 1 N N N N N N -17.513 -26.621 1.923   3.425   2.242  -0.043 C18  A1H6O 19  
A1H6O C19  C20 C 0 1 N N R N N N -16.695 -21.699 3.986   1.763   -3.234 0.508  C19  A1H6O 20  
A1H6O C23  C21 C 0 1 N N N N N N -16.970 -21.444 -0.683  -2.260  -1.406 0.587  C23  A1H6O 21  
A1H6O C25  C22 C 0 1 N N N N N N -18.388 -22.173 -2.633  -3.620  0.613  0.685  C25  A1H6O 22  
A1H6O C27  C23 C 0 1 Y N N N N N -17.364 -23.317 -4.680  -6.016  0.940  1.330  C27  A1H6O 23  
A1H6O C29  C24 C 0 1 Y N N N N N -15.679 -22.225 -6.023  -7.625  1.799  -0.232 C29  A1H6O 24  
A1H6O C30  C25 C 0 1 Y N N N N N -14.704 -22.142 -7.204  -9.010  2.210  -0.548 C30  A1H6O 25  
A1H6O C31  C26 C 0 1 Y N N N N N -15.034 -22.466 -8.543  -10.135 1.543  -0.212 C31  A1H6O 26  
A1H6O C32  C27 C 0 1 N N N N N N -16.386 -22.993 -9.049  -10.118 0.243  0.551  C32  A1H6O 27  
A1H6O C34  C28 C 0 1 Y N N N N N -12.786 -21.759 -8.676  -11.134 3.235  -1.256 C34  A1H6O 28  
A1H6O C36  C29 C 0 1 Y N N N N N -15.729 -21.124 -5.196  -6.627  1.895  -1.202 C36  A1H6O 29  
A1H6O C37  C30 C 0 1 Y N N N N N -16.589 -21.105 -4.116  -5.337  1.510  -0.900 C37  A1H6O 30  
A1H6O C39  C31 C 0 1 N N N N N N -15.210 -19.960 -0.378  -3.030  -3.716 1.145  C39  A1H6O 31  
A1H6O C40  C32 C 0 1 N N R N N N -14.346 -19.525 0.830   -2.166  -4.958 1.489  C40  A1H6O 32  
A1H6O C42  C33 C 0 1 N N N N N N -14.768 -20.506 1.922   -0.757  -4.329 1.622  C42  A1H6O 33  
A1H6O C45  C34 C 0 1 N N N N N N -17.986 -20.156 5.535   2.814   -2.539 -1.577 C45  A1H6O 34  
A1H6O C46  C35 C 0 1 N N N N N N -19.339 -19.916 6.222   3.631   -2.839 -2.807 C46  A1H6O 35  
A1H6O C48  C36 C 0 1 N N N N N N -19.746 -18.466 6.474   3.983   -1.666 -3.725 C48  A1H6O 36  
A1H6O C49  C37 C 0 1 N N N N N N -19.305 -19.347 7.639   2.941   -2.697 -4.166 C49  A1H6O 37  
A1H6O F47  F1  F 0 1 N N N N N N -20.352 -20.773 5.940   4.580   -3.858 -2.668 F47  A1H6O 38  
A1H6O N11  N1  N 0 1 N N N N N N -16.152 -26.917 -2.446  7.683   2.891  0.233  N11  A1H6O 39  
A1H6O N21  N2  N 0 1 N N N N N N -16.013 -20.752 1.665   -0.709  -3.286 0.581  N21  A1H6O 40  
A1H6O N24  N3  N 0 1 N N N N N N -17.847 -21.123 -1.786  -3.450  -0.809 0.377  N24  A1H6O 41  
A1H6O N33  N4  N 0 1 Y N N N N N -13.863 -22.236 -9.383  -11.245 2.123  -0.609 N33  A1H6O 42  
A1H6O N44  N5  N 0 1 N N N N N N -17.891 -21.349 4.699   2.645   -3.486 -0.633 N44  A1H6O 43  
A1H6O O14  O1  O 0 1 N N N N N N -14.090 -27.845 -4.201  9.829   3.823  -1.320 O14  A1H6O 44  
A1H6O O38  O2  O 0 1 N N N N N N -16.787 -22.565 -0.458  -1.330  -0.766 1.031  O38  A1H6O 45  
A1H6O O41  O3  O 0 1 N N N N N N -14.667 -18.283 1.203   -2.202  -5.916 0.430  O41  A1H6O 46  
A1H6O O43  O4  O 0 1 N N N N N N -18.121 -21.449 2.131   0.326   -2.006 -0.906 O43  A1H6O 47  
A1H6O O50  O5  O 0 1 N N N N N N -17.081 -19.428 5.685   2.308   -1.446 -1.437 O50  A1H6O 48  
A1H6O S04  S1  S 0 1 N N N N N N -17.981 -24.137 4.007   2.057   -0.516 0.617  S04  A1H6O 49  
A1H6O S35  S2  S 0 1 Y N N N N N -13.202 -21.622 -7.127  -9.488  3.662  -1.425 S35  A1H6O 50  
A1H6O H101 H1  H 0 0 N N N N N N -15.754 -25.327 -1.394  7.310   3.342  2.251  H101 A1H6O 51  
A1H6O H102 H2  H 0 0 N N N N N N -17.208 -25.281 -2.448  7.064   1.637  1.802  H102 A1H6O 52  
A1H6O H131 H3  H 0 0 N N N N N N -12.872 -27.649 -2.594  10.700  1.974  -1.012 H131 A1H6O 53  
A1H6O H132 H4  H 0 0 N N N N N N -13.638 -26.142 -3.201  9.134   1.952  -1.857 H132 A1H6O 54  
A1H6O H151 H5  H 0 0 N N N N N N -15.380 -27.326 -5.670  7.968   4.101  -2.177 H151 A1H6O 55  
A1H6O H152 H6  H 0 0 N N N N N N -15.910 -28.644 -4.571  8.749   5.572  -1.546 H152 A1H6O 56  
A1H6O H171 H7  H 0 0 N N N N N N -15.841 -27.082 0.643   5.458   2.086  -0.737 H171 A1H6O 57  
A1H6O H172 H8  H 0 0 N N N N N N -16.229 -25.332 0.767   5.034   0.945  0.563  H172 A1H6O 58  
A1H6O H221 H9  H 0 0 N N N N N N -17.060 -19.458 0.195   -2.296  -3.047 -0.785 H221 A1H6O 59  
A1H6O H281 H10 H 0 0 N N N N N N -16.448 -24.194 -6.419  -8.077  1.248  1.797  H281 A1H6O 60  
A1H6O H011 H11 H 0 0 N N N N N N -15.156 -24.774 3.355   2.200   -1.440 3.417  H011 A1H6O 61  
A1H6O H012 H12 H 0 0 N N N N N N -15.689 -23.545 2.159   0.655   -1.930 2.681  H012 A1H6O 62  
A1H6O H013 H13 H 0 0 N N N N N N -14.402 -23.144 3.346   1.828   -3.167 3.195  H013 A1H6O 63  
A1H6O H031 H14 H 0 0 N N N N N N -16.647 -23.019 6.343   4.058   -3.360 1.893  H031 A1H6O 64  
A1H6O H033 H15 H 0 0 N N N N N N -15.681 -24.439 5.818   4.345   -2.234 0.545  H033 A1H6O 65  
A1H6O H032 H16 H 0 0 N N N N N N -14.963 -22.793 5.760   4.284   -1.625 2.217  H032 A1H6O 66  
A1H6O H052 H17 H 0 0 N N N N N N -17.665 -24.004 1.596   3.892   0.414  1.867  H052 A1H6O 67  
A1H6O H051 H18 H 0 0 N N N N N N -19.377 -23.715 2.056   2.356   0.544  2.757  H051 A1H6O 68  
A1H6O H061 H19 H 0 0 N N N N N N -19.445 -26.200 2.782   1.597   2.270  1.097  H061 A1H6O 69  
A1H6O H071 H20 H 0 0 N N N N N N -20.415 -25.142 0.695   3.071   4.075  1.943  H071 A1H6O 70  
A1H6O H072 H21 H 0 0 N N N N N N -20.025 -26.889 0.548   2.647   2.934  3.242  H072 A1H6O 71  
A1H6O H081 H22 H 0 0 N N N N N N -18.445 -24.521 -0.551  5.066   3.478  3.290  H081 A1H6O 72  
A1H6O H082 H23 H 0 0 N N N N N N -19.321 -25.786 -1.478  4.805   1.758  2.914  H082 A1H6O 73  
A1H6O H091 H24 H 0 0 N N N N N N -17.734 -27.481 -0.803  5.326   3.967  0.873  H091 A1H6O 74  
A1H6O H121 H25 H 0 0 N N N N N N -15.020 -28.446 -1.747  8.844   1.151  0.452  H121 A1H6O 75  
A1H6O H122 H26 H 0 0 N N N N N N -14.656 -26.818 -1.081  9.591   2.640  1.082  H122 A1H6O 76  
A1H6O H161 H27 H 0 0 N N N N N N -15.794 -25.654 -3.981  8.429   4.783  0.763  H161 A1H6O 77  
A1H6O H162 H28 H 0 0 N N N N N N -17.252 -26.692 -4.125  6.866   4.800  -0.090 H162 A1H6O 78  
A1H6O H181 H29 H 0 0 N N N N N N -17.768 -27.691 1.936   3.300   3.262  -0.408 H181 A1H6O 79  
A1H6O H182 H30 H 0 0 N N N N N N -16.921 -26.374 2.817   3.039   1.541  -0.784 H182 A1H6O 80  
A1H6O H191 H31 H 0 0 N N N N N N -15.836 -21.110 4.339   1.657   -4.146 1.095  H191 A1H6O 81  
A1H6O H251 H32 H 0 0 N N N N N N -19.412 -21.930 -2.952  -2.922  1.201  0.089  H251 A1H6O 82  
A1H6O H252 H33 H 0 0 N N N N N N -18.387 -23.140 -2.108  -3.425  0.781  1.744  H252 A1H6O 83  
A1H6O H271 H34 H 0 0 N N N N N N -17.993 -24.172 -4.481  -5.771  0.568  2.314  H271 A1H6O 84  
A1H6O H322 H35 H 0 0 N N N N N N -16.330 -23.167 -10.134 -10.240 0.446  1.615  H322 A1H6O 85  
A1H6O H321 H36 H 0 0 N N N N N N -16.626 -23.937 -8.538  -10.934 -0.391 0.206  H321 A1H6O 86  
A1H6O H323 H37 H 0 0 N N N N N N -17.171 -22.252 -8.837  -9.167  -0.264 0.385  H323 A1H6O 87  
A1H6O H341 H38 H 0 0 N N N N N N -11.819 -21.516 -9.091  -11.963 3.812  -1.637 H341 A1H6O 88  
A1H6O H361 H39 H 0 0 N N N N N N -15.094 -20.273 -5.393  -6.864  2.264  -2.188 H361 A1H6O 89  
A1H6O H371 H40 H 0 0 N N N N N N -16.621 -20.239 -3.472  -4.563  1.584  -1.650 H371 A1H6O 90  
A1H6O H391 H41 H 0 0 N N N N N N -14.753 -20.816 -0.897  -3.306  -3.175 2.051  H391 A1H6O 91  
A1H6O H392 H42 H 0 0 N N N N N N -15.339 -19.128 -1.086  -3.918  -4.008 0.584  H392 A1H6O 92  
A1H6O H401 H43 H 0 0 N N N N N N -13.279 -19.649 0.595   -2.485  -5.407 2.430  H401 A1H6O 93  
A1H6O H421 H44 H 0 0 N N N N N N -14.170 -21.428 1.871   -0.631  -3.885 2.610  H421 A1H6O 94  
A1H6O H422 H45 H 0 0 N N N N N N -14.658 -20.052 2.918   0.012   -5.081 1.444  H422 A1H6O 95  
A1H6O H481 H46 H 0 0 N N N N N N -19.099 -17.646 6.130   3.623   -0.678 -3.439 H481 A1H6O 96  
A1H6O H482 H47 H 0 0 N N N N N N -20.800 -18.166 6.379   4.954   -1.688 -4.220 H482 A1H6O 97  
A1H6O H491 H48 H 0 0 N N N N N N -20.041 -19.683 8.384   3.227   -3.397 -4.951 H491 A1H6O 98  
A1H6O H492 H49 H 0 0 N N N N N N -18.340 -19.162 8.134   1.896   -2.386 -4.170 H492 A1H6O 99  
A1H6O H241 H51 H 0 0 N N N N N N -18.084 -20.169 -1.968  -4.193  -1.321 0.021  H241 A1H6O 100 
A1H6O H441 H52 H 0 0 N N N N N N -18.690 -21.945 4.620   3.108   -4.335 -0.710 H441 A1H6O 101 
A1H6O H411 H53 H 0 0 N N N N N N -14.131 -18.026 1.944   -1.676  -6.710 0.599  H411 A1H6O 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 
A1H6O N33 C34  DOUB Y N 1   
A1H6O N33 C31  SING Y N 2   
A1H6O C32 C31  SING N N 3   
A1H6O C34 S35  SING Y N 4   
A1H6O C31 C30  DOUB Y N 5   
A1H6O C30 S35  SING Y N 6   
A1H6O C30 C29  SING N N 7   
A1H6O C29 C28  DOUB Y N 8   
A1H6O C29 C36  SING Y N 9   
A1H6O C28 C27  SING Y N 10  
A1H6O C36 C37  DOUB Y N 11  
A1H6O C27 C26  DOUB Y N 12  
A1H6O C15 O14  SING N N 13  
A1H6O C15 C16  SING N N 14  
A1H6O O14 C13  SING N N 15  
A1H6O C37 C26  SING Y N 16  
A1H6O C26 C25  SING N N 17  
A1H6O C16 N11  SING N N 18  
A1H6O C13 C12  SING N N 19  
A1H6O C25 N24  SING N N 20  
A1H6O N11 C12  SING N N 21  
A1H6O N11 C10  SING N N 22  
A1H6O C10 C09  SING N N 23  
A1H6O N24 C23  SING N N 24  
A1H6O C23 O38  DOUB N N 25  
A1H6O C23 C22  SING N N 26  
A1H6O C09 C08  SING N N 27  
A1H6O C09 C17  SING N N 28  
A1H6O C08 C07  SING N N 29  
A1H6O C39 C22  SING N N 30  
A1H6O C39 C40  SING N N 31  
A1H6O C22 N21  SING N N 32  
A1H6O C07 C06  SING N N 33  
A1H6O C17 C18  SING N N 34  
A1H6O C40 O41  SING N N 35  
A1H6O C40 C42  SING N N 36  
A1H6O N21 C42  SING N N 37  
A1H6O N21 C20  SING N N 38  
A1H6O C18 C06  SING N N 39  
A1H6O C06 C05  SING N N 40  
A1H6O O43 C20  DOUB N N 41  
A1H6O C05 S04  SING N N 42  
A1H6O C20 C19  SING N N 43  
A1H6O C01 C02  SING N N 44  
A1H6O C19 C02  SING N N 45  
A1H6O C19 N44  SING N N 46  
A1H6O S04 C02  SING N N 47  
A1H6O C02 C03  SING N N 48  
A1H6O N44 C45  SING N N 49  
A1H6O C45 O50  DOUB N N 50  
A1H6O C45 C46  SING N N 51  
A1H6O F47 C46  SING N N 52  
A1H6O C46 C48  SING N N 53  
A1H6O C46 C49  SING N N 54  
A1H6O C48 C49  SING N N 55  
A1H6O C10 H101 SING N N 56  
A1H6O C10 H102 SING N N 57  
A1H6O C13 H131 SING N N 58  
A1H6O C13 H132 SING N N 59  
A1H6O C15 H151 SING N N 60  
A1H6O C15 H152 SING N N 61  
A1H6O C17 H171 SING N N 62  
A1H6O C17 H172 SING N N 63  
A1H6O C22 H221 SING N N 64  
A1H6O C28 H281 SING N N 65  
A1H6O C01 H011 SING N N 66  
A1H6O C01 H012 SING N N 67  
A1H6O C01 H013 SING N N 68  
A1H6O C03 H031 SING N N 69  
A1H6O C03 H033 SING N N 70  
A1H6O C03 H032 SING N N 71  
A1H6O C05 H052 SING N N 72  
A1H6O C05 H051 SING N N 73  
A1H6O C06 H061 SING N N 74  
A1H6O C07 H071 SING N N 75  
A1H6O C07 H072 SING N N 76  
A1H6O C08 H081 SING N N 77  
A1H6O C08 H082 SING N N 78  
A1H6O C09 H091 SING N N 79  
A1H6O C12 H121 SING N N 80  
A1H6O C12 H122 SING N N 81  
A1H6O C16 H161 SING N N 82  
A1H6O C16 H162 SING N N 83  
A1H6O C18 H181 SING N N 84  
A1H6O C18 H182 SING N N 85  
A1H6O C19 H191 SING N N 86  
A1H6O C25 H251 SING N N 87  
A1H6O C25 H252 SING N N 88  
A1H6O C27 H271 SING N N 89  
A1H6O C32 H322 SING N N 90  
A1H6O C32 H321 SING N N 91  
A1H6O C32 H323 SING N N 92  
A1H6O C34 H341 SING N N 93  
A1H6O C36 H361 SING N N 94  
A1H6O C37 H371 SING N N 95  
A1H6O C39 H391 SING N N 96  
A1H6O C39 H392 SING N N 97  
A1H6O C40 H401 SING N N 98  
A1H6O C42 H421 SING N N 99  
A1H6O C42 H422 SING N N 100 
A1H6O C48 H481 SING N N 101 
A1H6O C48 H482 SING N N 102 
A1H6O C49 H491 SING N N 103 
A1H6O C49 H492 SING N N 104 
A1H6O N24 H241 SING N N 105 
A1H6O N44 H441 SING N N 106 
A1H6O 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 
A1H6O 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" 
A1H6O InChIKey         InChI                1.06  CLXVPFKDBLSVPK-WRZLIUBLSA-N                                                                                                                                                                                                                                                          
A1H6O 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"                                                                                                                                                                       
A1H6O 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"                                                                                                                                                                               
A1H6O 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"                                                                                                                                                                               
A1H6O 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           A1H6O 
_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 
A1H6O "Create component" 2024-03-26 PDBE 
A1H6O "Modify name"      2024-04-24 PDBE 
A1H6O "Initial release"  2024-08-28 RCSB 
# 
