data_A1H9H
# 
_chem_comp.id                                    A1H9H 
_chem_comp.name                                  "(2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-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                               "C64 H91 N11 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-26 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        1158.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9F1N 
_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 
A1H9H C4   C1  C 0 1 N N N N N N -21.930 2.883  37.232 -7.817  8.802  -0.043 C4   A1H9H 1   
A1H9H C8   C2  C 0 1 Y N N N N N -18.167 4.794  38.319 -10.658 5.647  -2.267 C8   A1H9H 2   
A1H9H C7   C3  C 0 1 Y N N N N N -19.412 4.279  38.640 -10.009 6.038  -1.105 C7   A1H9H 3   
A1H9H C9   C4  C 0 1 Y N N N N N -17.068 4.469  39.095 -11.424 4.498  -2.276 C9   A1H9H 4   
A1H9H C10  C5  C 0 1 Y N N N N N -17.191 3.632  40.196 -11.542 3.735  -1.129 C10  A1H9H 5   
A1H9H C5   C6  C 0 1 N N N N N N -21.766 4.022  38.205 -8.616  7.510  0.138  C5   A1H9H 6   
A1H9H C13  C7  C 0 1 Y N N N N N -16.103 5.197  42.700 -12.344 0.037  -1.551 C13  A1H9H 7   
A1H9H C12  C8  C 0 1 N N N N N N -16.225 3.727  42.501 -11.507 1.290  -1.539 C12  A1H9H 8   
A1H9H C11  C9  C 0 1 N N N N N N -15.998 3.303  41.058 -12.379 2.482  -1.141 C11  A1H9H 9   
A1H9H C16  C10 C 0 1 Y N N N N N -16.458 7.198  43.573 -13.346 -1.821 -0.900 C16  A1H9H 10  
A1H9H C15  C11 C 0 1 Y N N N N N -15.395 7.230  42.677 -13.643 -1.560 -2.249 C15  A1H9H 11  
A1H9H C24  C12 C 0 1 N N N N N N -18.782 3.539  48.935 -8.311  -1.863 3.863  C24  A1H9H 12  
A1H9H C22  C13 C 0 1 N N N N N N -19.382 5.921  48.907 -9.167  0.399  3.946  C22  A1H9H 13  
A1H9H C25  C14 C 0 1 N N N N N N -17.718 4.085  47.994 -8.833  -2.009 2.432  C25  A1H9H 14  
A1H9H C27  C15 C 0 1 N N N N N N -20.045 4.346  51.622 -5.618  -0.737 3.646  C27  A1H9H 15  
A1H9H O28  O1  O 0 1 N N N N N N -20.570 3.773  52.573 -5.638  -1.554 4.542  O28  A1H9H 16  
A1H9H C19  C16 C 0 1 N N N N N N -17.358 5.184  45.845 -10.592 -1.324 0.915  C19  A1H9H 17  
A1H9H C18  C17 C 0 1 N N N N N N -17.945 5.347  44.458 -11.950 -0.621 0.851  C18  A1H9H 18  
A1H9H C21  C18 C 0 1 N N N N N N -18.935 6.154  47.472 -9.689  0.254  2.514  C21  A1H9H 19  
A1H9H C26  C19 C 0 1 N N N N N N -20.732 4.323  50.262 -6.878  -0.004 3.265  C26  A1H9H 20  
A1H9H C3   C20 C 0 1 N N N N N N -21.640 3.254  35.792 -7.133  9.168  1.276  C3   A1H9H 21  
A1H9H C30  C21 C 0 1 N N N N N N -18.159 5.168  52.970 -3.242  -1.198 3.359  C30  A1H9H 22  
A1H9H C31  C22 C 0 1 N N N N N N -18.019 6.637  53.325 -2.091  -0.729 2.467  C31  A1H9H 23  
A1H9H C32  C23 C 0 1 N N N N N N -17.071 6.973  54.456 -0.811  -1.474 2.853  C32  A1H9H 24  
A1H9H C33  C24 C 0 1 N N N N N N -17.630 6.728  55.840 0.340   -1.005 1.961  C33  A1H9H 25  
A1H9H C34  C25 C 0 1 N N N N N N -16.837 7.418  56.938 1.620   -1.749 2.347  C34  A1H9H 26  
A1H9H C35  C26 C 0 1 N N N N N N -15.349 7.119  56.891 2.771   -1.281 1.455  C35  A1H9H 27  
A1H9H C36  C27 C 0 1 N N N N N N -14.600 7.536  58.142 4.051   -2.025 1.841  C36  A1H9H 28  
A1H9H C37  C28 C 0 1 N N N N N N -13.141 7.103  58.118 5.202   -1.556 0.949  C37  A1H9H 29  
A1H9H C38  C29 C 0 1 N N N N N N -12.458 7.305  59.446 6.463   -2.289 1.329  C38  A1H9H 30  
A1H9H C41  C30 C 0 1 N N S N N N -11.201 8.834  60.864 8.839   -2.750 1.043  C41  A1H9H 31  
A1H9H C42  C31 C 0 1 N N N N N N -12.042 9.932  61.530 10.037  -1.923 0.655  C42  A1H9H 32  
A1H9H C45  C32 C 0 1 N N S N N N -13.505 10.647 63.356 12.281  -0.995 1.279  C45  A1H9H 33  
A1H9H C46  C33 C 0 1 N N N N N N -14.025 9.889  64.588 13.235  -1.247 2.466  C46  A1H9H 34  
A1H9H C47  C34 C 0 1 N N R N N N -12.892 8.929  64.929 12.788  -2.641 2.981  C47  A1H9H 35  
A1H9H C48  C35 C 0 1 N N N N N N -12.369 8.499  63.565 11.257  -2.581 2.748  C48  A1H9H 36  
A1H9H C50  C36 C 0 1 N N N N N N -12.827 11.961 63.736 12.961  -1.370 -0.013 C50  A1H9H 37  
A1H9H C53  C37 C 0 1 N N N N N N -12.832 14.391 63.505 14.743  -1.093 -1.651 C53  A1H9H 38  
A1H9H C54  C38 C 0 1 Y N N N N N -13.539 15.513 62.786 15.966  -0.234 -1.843 C54  A1H9H 39  
A1H9H C55  C39 C 0 1 Y N N N N N -13.183 16.834 63.017 17.189  -0.659 -1.344 C55  A1H9H 40  
A1H9H C56  C40 C 0 1 Y N N N N N -13.794 17.867 62.329 18.306  0.108  -1.511 C56  A1H9H 41  
A1H9H C57  C41 C 0 1 Y N N N N N -14.784 17.604 61.386 18.211  1.343  -2.196 C57  A1H9H 42  
A1H9H C58  C42 C 0 1 Y N N N N N -15.143 16.279 61.155 16.957  1.763  -2.700 C58  A1H9H 43  
A1H9H C59  C43 C 0 1 Y N N N N N -14.527 15.251 61.847 15.859  0.971  -2.523 C59  A1H9H 44  
A1H9H C66  C44 C 0 1 N N N N N N -9.705  9.216  60.654 8.888   -4.093 0.313  C66  A1H9H 45  
A1H9H C67  C45 C 0 1 N N N N N N -9.144  9.862  61.923 10.232  -4.772 0.583  C67  A1H9H 46  
A1H9H C68  C46 C 0 1 N N N N N N -9.565  10.197 59.485 7.754   -4.989 0.816  C68  A1H9H 47  
A1H9H C69  C47 C 0 1 N N N N N N -8.892  7.956  60.342 8.726   -3.862 -1.191 C69  A1H9H 48  
A1H9H C70  C48 C 0 1 Y N N N N N -16.848 8.311  44.297 -13.869 -2.946 -0.276 C70  A1H9H 49  
A1H9H C71  C49 C 0 1 Y N N N N N -16.137 9.483  44.113 -14.673 -3.804 -0.972 C71  A1H9H 50  
A1H9H C72  C50 C 0 1 Y N N N N N -15.059 9.546  43.224 -14.977 -3.559 -2.314 C72  A1H9H 51  
A1H9H C73  C51 C 0 1 Y N N N N N -14.685 8.415  42.496 -14.466 -2.440 -2.954 C73  A1H9H 52  
A1H9H C74  C52 C 0 1 Y N N N N N -14.264 10.795 43.116 -15.852 -4.501 -3.057 C74  A1H9H 53  
A1H9H C75  C53 C 0 1 Y N N N N N -12.861 10.975 43.297 -17.226 -4.792 -2.827 C75  A1H9H 54  
A1H9H C78  C54 C 0 1 Y N N N N N -14.750 12.042 42.873 -15.530 -5.288 -4.126 C78  A1H9H 55  
A1H9H C79  C55 C 0 1 N N N N N N -16.105 12.597 42.620 -14.189 -5.382 -4.807 C79  A1H9H 56  
A1H9H C80  C56 C 0 1 N N N N N N -11.808 9.956  43.590 -18.110 -4.198 -1.761 C80  A1H9H 57  
A1H9H C81  C57 C 0 1 Y N N N N N -18.445 3.125  40.502 -10.891 4.120  0.029  C81  A1H9H 58  
A1H9H C82  C58 C 0 1 Y N N N N N -19.552 3.442  39.734 -10.133 5.274  0.046  C82  A1H9H 59  
A1H9H N14  N1  N 0 1 Y N N N N N -15.189 5.961  42.137 -12.995 -0.414 -2.583 N14  A1H9H 60  
A1H9H N17  N2  N 0 1 Y N N N N N -16.903 5.886  43.578 -12.525 -0.790 -0.486 N17  A1H9H 61  
A1H9H N20  N3  N 0 1 N N N N N N -18.375 4.882  46.908 -10.016 -1.155 2.256  N20  A1H9H 62  
A1H9H N23  N4  N 0 1 N N N N N N -19.902 4.524  49.030 -7.984  -0.454 4.122  N23  A1H9H 63  
A1H9H N29  N5  N 0 1 N N N N N N -18.891 5.009  51.721 -4.468  -0.485 2.990  N29  A1H9H 64  
A1H9H N40  N6  N 0 1 N N N N N N -11.863 8.488  59.619 7.613   -2.037 0.673  N40  A1H9H 65  
A1H9H N44  N7  N 0 1 N N N N N N -12.588 9.687  62.733 11.096  -1.840 1.484  N44  A1H9H 66  
A1H9H N52  N8  N 0 1 N N N N N N -13.386 13.070 63.245 14.083  -0.729 -0.395 N52  A1H9H 67  
A1H9H N76  N9  N 0 1 Y N N N N N -12.532 12.229 43.174 -17.567 -5.673 -3.721 N76  A1H9H 68  
A1H9H O39  O2  O 0 1 N N N N N N -12.446 6.425  60.303 6.443   -3.106 2.226  O39  A1H9H 69  
A1H9H O43  O3  O 0 1 N N N N N N -12.214 10.994 60.955 10.049  -1.332 -0.404 O43  A1H9H 70  
A1H9H O49  O4  O 0 1 N N N N N N -13.408 7.799  65.636 13.089  -2.794 4.369  O49  A1H9H 71  
A1H9H O51  O5  O 0 1 N N N N N N -11.823 11.973 64.447 12.497  -2.248 -0.709 O51  A1H9H 72  
A1H9H O6   O6  O 0 1 N N N N N N -20.508 4.641  37.899 -9.254  7.168  -1.094 O6   A1H9H 73  
A1H9H O77  O7  O 0 1 Y N N N N N -13.739 12.927 42.900 -16.644 -5.960 -4.447 O77  A1H9H 74  
A1H9H H4B  H2  H 0 1 N N N N N N -22.967 2.522  37.294 -7.062  8.657  -0.816 H4B  A1H9H 75  
A1H9H H8   H3  H 0 1 N N N N N N -18.054 5.447  37.466 -10.567 6.243  -3.164 H8   A1H9H 76  
A1H9H H9   H4  H 0 1 N N N N N N -16.099 4.873  38.840 -11.933 4.196  -3.180 H9   A1H9H 77  
A1H9H H5B  H5  H 0 1 N N N N N N -22.585 4.746  38.084 -7.943  6.705  0.433  H5B  A1H9H 78  
A1H9H H5A  H6  H 0 1 N N N N N N -21.762 3.642  39.237 -9.370  7.655  0.911  H5A  A1H9H 79  
A1H9H H12A H7  H 0 0 N N N N N N -17.235 3.415  42.804 -10.695 1.178  -0.820 H12A A1H9H 80  
A1H9H H12B H8  H 0 0 N N N N N N -15.480 3.224  43.136 -11.091 1.459  -2.532 H12B A1H9H 81  
A1H9H H11A H9  H 0 0 N N N N N N -15.822 2.218  41.027 -12.795 2.313  -0.148 H11A A1H9H 82  
A1H9H H11B H10 H 0 0 N N N N N N -15.116 3.829  40.665 -13.190 2.595  -1.860 H11B A1H9H 83  
A1H9H H24A H11 H 0 0 N N N N N N -18.346 3.380  49.932 -9.077  -2.194 4.565  H24A A1H9H 84  
A1H9H H24B H12 H 0 0 N N N N N N -19.164 2.584  48.545 -7.416  -2.474 3.987  H24B A1H9H 85  
A1H9H H22B H13 H 0 0 N N N N N N -18.528 6.059  49.587 -8.897  1.439  4.131  H22B A1H9H 86  
A1H9H H22A H14 H 0 0 N N N N N N -20.177 6.635  49.167 -9.943  0.095  4.649  H22A A1H9H 87  
A1H9H H25A H15 H 0 0 N N N N N N -17.027 4.731  48.556 -8.057  -1.704 1.729  H25A A1H9H 88  
A1H9H H25B H16 H 0 0 N N N N N N -17.158 3.249  47.549 -9.103  -3.048 2.247  H25B A1H9H 89  
A1H9H H19B H17 H 0 0 N N N N N N -16.631 4.359  45.818 -10.723 -2.386 0.707  H19B A1H9H 90  
A1H9H H19A H18 H 0 0 N N N N N N -16.843 6.118  46.114 -9.922  -0.888 0.174  H19A A1H9H 91  
A1H9H H18A H19 H 0 0 N N N N N N -18.797 6.041  44.494 -12.620 -1.057 1.592  H18A A1H9H 92  
A1H9H H18B H20 H 0 0 N N N N N N -18.283 4.371  44.080 -11.819 0.441  1.059  H18B A1H9H 93  
A1H9H H21A H21 H 0 0 N N N N N N -18.161 6.936  47.452 -10.584 0.864  2.390  H21A A1H9H 94  
A1H9H H21B H22 H 0 0 N N N N N N -19.796 6.475  46.868 -8.923  0.585  1.813  H21B A1H9H 95  
A1H9H H26A H23 H 0 0 N N N N N N -21.494 5.116  50.271 -6.729  1.067  3.397  H26A A1H9H 96  
A1H9H H26B H24 H 0 0 N N N N N N -21.223 3.344  50.165 -7.119  -0.212 2.223  H26B A1H9H 97  
A1H9H H3A  H25 H 0 1 N N N N N N -22.639 3.046  35.381 -7.888  9.312  2.049  H3A  A1H9H 98  
A1H9H H1   H26 H 0 1 N N N N N N -21.522 4.338  35.939 -6.460  8.363  1.572  H1   A1H9H 99  
A1H9H H30A H28 H 0 0 N N N N N N -18.702 4.652  53.775 -3.391  -2.270 3.227  H30A A1H9H 100 
A1H9H H30B H29 H 0 0 N N N N N N -17.158 4.726  52.861 -3.002  -0.990 4.402  H30B A1H9H 101 
A1H9H H31B H30 H 0 0 N N N N N N -17.667 7.166  52.427 -2.332  -0.937 1.424  H31B A1H9H 102 
A1H9H H31A H31 H 0 0 N N N N N N -19.016 7.010  53.603 -1.942  0.342  2.599  H31A A1H9H 103 
A1H9H H32B H32 H 0 0 N N N N N N -16.165 6.360  54.338 -0.571  -1.266 3.896  H32B A1H9H 104 
A1H9H H32A H33 H 0 0 N N N N N N -16.806 8.038  54.377 -0.960  -2.545 2.721  H32A A1H9H 105 
A1H9H H33A H34 H 0 0 N N N N N N -18.665 7.100  55.870 0.100   -1.213 0.919  H33A A1H9H 106 
A1H9H H33B H35 H 0 0 N N N N N N -17.624 5.645  56.033 0.489   0.067  2.093  H33B A1H9H 107 
A1H9H H34B H36 H 0 0 N N N N N N -16.977 8.504  56.838 1.861   -1.541 3.390  H34B A1H9H 108 
A1H9H H34A H37 H 0 0 N N N N N N -17.228 7.086  57.911 1.471   -2.821 2.215  H34A A1H9H 109 
A1H9H H35A H38 H 0 0 N N N N N N -15.217 6.036  56.753 2.531   -1.488 0.412  H35A A1H9H 110 
A1H9H H35B H39 H 0 0 N N N N N N -14.915 7.653  56.033 2.920   -0.209 1.587  H35B A1H9H 111 
A1H9H H36B H40 H 0 0 N N N N N N -14.642 8.632  58.230 4.292   -1.817 2.884  H36B A1H9H 112 
A1H9H H36A H41 H 0 0 N N N N N N -15.089 7.080  59.015 3.902   -3.096 1.709  H36A A1H9H 113 
A1H9H H37A H42 H 0 0 N N N N N N -13.094 6.036  57.856 4.962   -1.764 -0.094 H37A A1H9H 114 
A1H9H H37B H43 H 0 0 N N N N N N -12.611 7.692  57.355 5.351   -0.485 1.081  H37B A1H9H 115 
A1H9H H41  H44 H 0 1 N N N N N N -11.222 7.956  61.526 8.849   -2.921 2.120  H41  A1H9H 116 
A1H9H H45  H45 H 0 1 N N N N N N -14.348 10.856 62.681 11.991  0.055  1.254  H45  A1H9H 117 
A1H9H H46A H46 H 0 0 N N N N N N -14.217 10.581 65.422 14.271  -1.275 2.128  H46A A1H9H 118 
A1H9H H46B H47 H 0 0 N N N N N N -14.947 9.338  64.349 13.100  -0.489 3.237  H46B A1H9H 119 
A1H9H H47  H48 H 0 1 N N N N N N -12.106 9.447  65.498 13.242  -3.439 2.394  H47  A1H9H 120 
A1H9H H48A H49 H 0 0 N N N N N N -11.300 8.244  63.615 10.849  -3.587 2.653  H48A A1H9H 121 
A1H9H H48B H50 H 0 0 N N N N N N -12.934 7.638  63.179 10.770  -2.049 3.565  H48B A1H9H 122 
A1H9H H53A H51 H 0 0 N N N N N N -12.892 14.583 64.586 14.055  -0.937 -2.482 H53A A1H9H 123 
A1H9H H53B H52 H 0 0 N N N N N N -11.778 14.391 63.191 15.038  -2.142 -1.616 H53B A1H9H 124 
A1H9H H55  H53 H 0 1 N N N N N N -12.417 17.059 63.745 17.258  -1.601 -0.821 H55  A1H9H 125 
A1H9H H56  H54 H 0 1 N N N N N N -13.500 18.888 62.525 19.256  -0.225 -1.121 H56  A1H9H 126 
A1H9H H58  H56 H 0 1 N N N N N N -15.909 16.051 60.429 16.869  2.703  -3.225 H58  A1H9H 127 
A1H9H H59  H57 H 0 1 N N N N N N -14.819 14.230 61.654 14.900  1.289  -2.905 H59  A1H9H 128 
A1H9H H67B H58 H 0 0 N N N N N N -8.088  10.128 61.764 10.308  -5.018 1.642  H67B A1H9H 129 
A1H9H H67A H59 H 0 0 N N N N N N -9.719  10.770 62.157 10.303  -5.685 -0.008 H67A A1H9H 130 
A1H9H H67C H60 H 0 0 N N N N N N -9.221  9.153  62.760 11.042  -4.097 0.307  H67C A1H9H 131 
A1H9H H68C H61 H 0 0 N N N N N N -8.505  10.457 59.349 6.796   -4.505 0.623  H68C A1H9H 132 
A1H9H H68A H62 H 0 0 N N N N N N -9.948  9.729  58.566 7.789   -5.946 0.295  H68A A1H9H 133 
A1H9H H68B H63 H 0 0 N N N N N N -10.141 11.109 59.701 7.869   -5.154 1.887  H68B A1H9H 134 
A1H9H H69C H64 H 0 0 N N N N N N -7.836  8.227  60.194 9.534   -3.224 -1.550 H69C A1H9H 135 
A1H9H H69B H65 H 0 0 N N N N N N -8.975  7.249  61.181 8.761   -4.819 -1.712 H69B A1H9H 136 
A1H9H H69A H66 H 0 0 N N N N N N -9.281  7.486  59.427 7.768   -3.379 -1.384 H69A A1H9H 137 
A1H9H H70  H67 H 0 1 N N N N N N -17.681 8.266  44.983 -13.639 -3.144 0.761  H70  A1H9H 138 
A1H9H H71  H68 H 0 1 N N N N N N -16.420 10.366 44.666 -15.076 -4.677 -0.481 H71  A1H9H 139 
A1H9H H73  H69 H 0 1 N N N N N N -13.858 8.458  41.803 -14.701 -2.252 -3.991 H73  A1H9H 140 
A1H9H H79B H70 H 0 0 N N N N N N -16.037 13.688 42.493 -13.594 -6.162 -4.332 H79B A1H9H 141 
A1H9H H79C H71 H 0 0 N N N N N N -16.521 12.147 41.706 -14.333 -5.625 -5.860 H79C A1H9H 142 
A1H9H H79A H72 H 0 0 N N N N N N -16.760 12.367 43.473 -13.671 -4.427 -4.723 H79A A1H9H 143 
A1H9H H80B H73 H 0 0 N N N N N N -10.829 10.451 43.666 -18.591 -3.299 -2.148 H80B A1H9H 144 
A1H9H H80C H74 H 0 0 N N N N N N -12.039 9.453  44.541 -18.872 -4.923 -1.475 H80C A1H9H 145 
A1H9H H80A H75 H 0 0 N N N N N N -11.781 9.213  42.779 -17.507 -3.942 -0.890 H80A A1H9H 146 
A1H9H H81  H76 H 0 1 N N N N N N -18.560 2.472  41.354 -10.984 3.522  0.924  H81  A1H9H 147 
A1H9H H82  H77 H 0 1 N N N N N N -20.521 3.038  39.987 -9.625  5.574  0.951  H82  A1H9H 148 
A1H9H H29  H80 H 0 1 N N N N N N -18.508 5.419  50.893 -4.451  0.168  2.273  H29  A1H9H 149 
A1H9H H40  H81 H 0 1 N N N N N N -11.874 9.153  58.872 7.629   -1.384 -0.043 H40  A1H9H 150 
A1H9H H52  H82 H 0 1 N N N N N N -14.209 12.991 62.682 14.454  -0.026 0.162  H52  A1H9H 151 
A1H9H H49  H83 H 0 1 N N N N N N -12.697 7.205  65.846 12.828  -3.650 4.736  H49  A1H9H 152 
A1H9H H3   H79 H 0 1 N N N N N N -21.243 2.076  37.526 -8.489  9.607  -0.339 H3   A1H9H 153 
A1H9H C1   C59 C 0 1 N N N N N N ?       ?      ?      19.339  2.135  -2.373 C1   A1H9H 154 
A1H9H S1   S1  S 0 1 N N N N N N ?       ?      ?      20.790  1.828  -1.887 S1   A1H9H 155 
A1H9H C6   C60 C 0 1 N N N N N N ?       ?      ?      21.616  3.271  -2.481 C6   A1H9H 156 
A1H9H N1   N10 N 0 1 N N N N N N ?       ?      ?      20.760  4.004  -3.064 N1   A1H9H 157 
A1H9H C17  C61 C 0 1 N N N N N N ?       ?      ?      19.413  3.464  -3.079 C17  A1H9H 158 
A1H9H C20  C62 C 0 1 N N N N N N ?       ?      ?      18.958  3.295  -4.530 C20  A1H9H 159 
A1H9H N2   N11 N 0 1 N N N N N N ?       ?      ?      -6.365  10.408 1.102  N2   A1H9H 160 
A1H9H C14  C63 C 0 1 N N N N N N ?       ?      ?      -7.257  11.547 0.844  C14  A1H9H 161 
A1H9H C23  C64 C 0 1 N N N N N N ?       ?      ?      -5.509  10.665 2.267  C23  A1H9H 162 
A1H9H H4   H95 H 0 1 N N N N N N ?       ?      ?      22.667  3.492  -2.367 H4   A1H9H 163 
A1H9H H7   H84 H 0 1 N N N N N N ?       ?      ?      18.743  4.163  -2.578 H7   A1H9H 164 
A1H9H H10  H85 H 0 1 N N N N N N ?       ?      ?      19.648  2.633  -5.053 H10  A1H9H 165 
A1H9H H11  H86 H 0 1 N N N N N N ?       ?      ?      17.957  2.865  -4.550 H11  A1H9H 166 
A1H9H H12  H87 H 0 1 N N N N N N ?       ?      ?      18.945  4.268  -5.022 H12  A1H9H 167 
A1H9H H13  H88 H 0 1 N N N N N N ?       ?      ?      -7.939  11.672 1.684  H13  A1H9H 168 
A1H9H H14  H89 H 0 1 N N N N N N ?       ?      ?      -6.663  12.452 0.719  H14  A1H9H 169 
A1H9H H15  H90 H 0 1 N N N N N N ?       ?      ?      -7.830  11.360 -0.065 H15  A1H9H 170 
A1H9H H16  H91 H 0 1 N N N N N N ?       ?      ?      -4.811  9.837  2.395  H16  A1H9H 171 
A1H9H H17  H92 H 0 1 N N N N N N ?       ?      ?      -4.952  11.589 2.113  H17  A1H9H 172 
A1H9H H18  H93 H 0 1 N N N N N N ?       ?      ?      -6.127  10.759 3.160  H18  A1H9H 173 
A1H9H H2   H94 H 0 1 N N N N N N ?       ?      ?      20.717  2.045  -0.562 H2   A1H9H 174 
# 
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 
A1H9H C3  C4   SING N N 1   
A1H9H C4  C5   SING N N 2   
A1H9H C5  O6   SING N N 3   
A1H9H O6  C7   SING N N 4   
A1H9H C7  C8   DOUB Y N 5   
A1H9H C8  C9   SING Y N 6   
A1H9H C9  C10  DOUB Y N 7   
A1H9H C10 C11  SING N N 8   
A1H9H C11 C12  SING N N 9   
A1H9H C12 C13  SING N N 10  
A1H9H C13 N14  DOUB Y N 11  
A1H9H N14 C15  SING Y N 12  
A1H9H C15 C16  DOUB Y N 13  
A1H9H C16 N17  SING Y N 14  
A1H9H N17 C18  SING N N 15  
A1H9H C18 C19  SING N N 16  
A1H9H C19 N20  SING N N 17  
A1H9H N20 C21  SING N N 18  
A1H9H C21 C22  SING N N 19  
A1H9H C22 N23  SING N N 20  
A1H9H N23 C24  SING N N 21  
A1H9H C24 C25  SING N N 22  
A1H9H N23 C26  SING N N 23  
A1H9H C26 C27  SING N N 24  
A1H9H C27 O28  DOUB N N 25  
A1H9H C27 N29  SING N N 26  
A1H9H N29 C30  SING N N 27  
A1H9H C30 C31  SING N N 28  
A1H9H C31 C32  SING N N 29  
A1H9H C32 C33  SING N N 30  
A1H9H C33 C34  SING N N 31  
A1H9H C34 C35  SING N N 32  
A1H9H C35 C36  SING N N 33  
A1H9H C36 C37  SING N N 34  
A1H9H C37 C38  SING N N 35  
A1H9H C38 O39  DOUB N N 36  
A1H9H C38 N40  SING N N 37  
A1H9H N40 C41  SING N N 38  
A1H9H C41 C42  SING N N 39  
A1H9H C42 O43  DOUB N N 40  
A1H9H C42 N44  SING N N 41  
A1H9H N44 C45  SING N N 42  
A1H9H C45 C46  SING N N 43  
A1H9H C46 C47  SING N N 44  
A1H9H C47 C48  SING N N 45  
A1H9H C47 O49  SING N N 46  
A1H9H C45 C50  SING N N 47  
A1H9H C50 O51  DOUB N N 48  
A1H9H C50 N52  SING N N 49  
A1H9H N52 C53  SING N N 50  
A1H9H C53 C54  SING N N 51  
A1H9H C54 C55  DOUB Y N 52  
A1H9H C55 C56  SING Y N 53  
A1H9H C56 C57  DOUB Y N 54  
A1H9H C57 C58  SING Y N 55  
A1H9H C58 C59  DOUB Y N 56  
A1H9H C41 C66  SING N N 57  
A1H9H C66 C67  SING N N 58  
A1H9H C66 C68  SING N N 59  
A1H9H C66 C69  SING N N 60  
A1H9H C16 C70  SING Y N 61  
A1H9H C70 C71  DOUB Y N 62  
A1H9H C71 C72  SING Y N 63  
A1H9H C72 C73  DOUB Y N 64  
A1H9H C72 C74  SING N N 65  
A1H9H C74 C75  SING Y N 66  
A1H9H C75 N76  DOUB Y N 67  
A1H9H N76 O77  SING Y N 68  
A1H9H O77 C78  SING Y N 69  
A1H9H C78 C79  SING N N 70  
A1H9H C75 C80  SING N N 71  
A1H9H C10 C81  SING Y N 72  
A1H9H C81 C82  DOUB Y N 73  
A1H9H C82 C7   SING Y N 74  
A1H9H N17 C13  SING Y N 75  
A1H9H C25 N20  SING N N 76  
A1H9H C48 N44  SING N N 77  
A1H9H C59 C54  SING Y N 78  
A1H9H C73 C15  SING Y N 79  
A1H9H C74 C78  DOUB Y N 80  
A1H9H C4  H4B  SING N N 81  
A1H9H C8  H8   SING N N 82  
A1H9H C9  H9   SING N N 83  
A1H9H C5  H5B  SING N N 84  
A1H9H C5  H5A  SING N N 85  
A1H9H C12 H12A SING N N 86  
A1H9H C12 H12B SING N N 87  
A1H9H C11 H11A SING N N 88  
A1H9H C11 H11B SING N N 89  
A1H9H C24 H24A SING N N 90  
A1H9H C24 H24B SING N N 91  
A1H9H C22 H22B SING N N 92  
A1H9H C22 H22A SING N N 93  
A1H9H C25 H25A SING N N 94  
A1H9H C25 H25B SING N N 95  
A1H9H C19 H19B SING N N 96  
A1H9H C19 H19A SING N N 97  
A1H9H C18 H18A SING N N 98  
A1H9H C18 H18B SING N N 99  
A1H9H C21 H21A SING N N 100 
A1H9H C21 H21B SING N N 101 
A1H9H C26 H26A SING N N 102 
A1H9H C26 H26B SING N N 103 
A1H9H C3  H3A  SING N N 104 
A1H9H C3  H1   SING N N 105 
A1H9H C30 H30A SING N N 106 
A1H9H C30 H30B SING N N 107 
A1H9H C31 H31B SING N N 108 
A1H9H C31 H31A SING N N 109 
A1H9H C32 H32B SING N N 110 
A1H9H C32 H32A SING N N 111 
A1H9H C33 H33A SING N N 112 
A1H9H C33 H33B SING N N 113 
A1H9H C34 H34B SING N N 114 
A1H9H C34 H34A SING N N 115 
A1H9H C35 H35A SING N N 116 
A1H9H C35 H35B SING N N 117 
A1H9H C36 H36B SING N N 118 
A1H9H C36 H36A SING N N 119 
A1H9H C37 H37A SING N N 120 
A1H9H C37 H37B SING N N 121 
A1H9H C41 H41  SING N N 122 
A1H9H C45 H45  SING N N 123 
A1H9H C46 H46A SING N N 124 
A1H9H C46 H46B SING N N 125 
A1H9H C47 H47  SING N N 126 
A1H9H C48 H48A SING N N 127 
A1H9H C48 H48B SING N N 128 
A1H9H C53 H53A SING N N 129 
A1H9H C53 H53B SING N N 130 
A1H9H C55 H55  SING N N 131 
A1H9H C56 H56  SING N N 132 
A1H9H C58 H58  SING N N 133 
A1H9H C59 H59  SING N N 134 
A1H9H C67 H67B SING N N 135 
A1H9H C67 H67A SING N N 136 
A1H9H C67 H67C SING N N 137 
A1H9H C68 H68C SING N N 138 
A1H9H C68 H68A SING N N 139 
A1H9H C68 H68B SING N N 140 
A1H9H C69 H69C SING N N 141 
A1H9H C69 H69B SING N N 142 
A1H9H C69 H69A SING N N 143 
A1H9H C70 H70  SING N N 144 
A1H9H C71 H71  SING N N 145 
A1H9H C73 H73  SING N N 146 
A1H9H C79 H79B SING N N 147 
A1H9H C79 H79C SING N N 148 
A1H9H C79 H79A SING N N 149 
A1H9H C80 H80B SING N N 150 
A1H9H C80 H80C SING N N 151 
A1H9H C80 H80A SING N N 152 
A1H9H C81 H81  SING N N 153 
A1H9H C82 H82  SING N N 154 
A1H9H N29 H29  SING N N 155 
A1H9H N40 H40  SING N N 156 
A1H9H N52 H52  SING N N 157 
A1H9H O49 H49  SING N N 158 
A1H9H C4  H3   SING N N 159 
A1H9H C57 C1   SING N N 160 
A1H9H C1  S1   DOUB N N 161 
A1H9H S1  C6   SING N N 162 
A1H9H C6  N1   DOUB N N 163 
A1H9H N1  C17  SING N N 164 
A1H9H C17 C1   SING N N 165 
A1H9H C17 C20  SING N N 166 
A1H9H C3  N2   SING N N 167 
A1H9H N2  C14  SING N N 168 
A1H9H N2  C23  SING N N 169 
A1H9H C6  H4   SING N N 170 
A1H9H C17 H7   SING N N 171 
A1H9H C20 H10  SING N N 172 
A1H9H C20 H11  SING N N 173 
A1H9H C20 H12  SING N N 174 
A1H9H C14 H13  SING N N 175 
A1H9H C14 H14  SING N N 176 
A1H9H C14 H15  SING N N 177 
A1H9H C23 H16  SING N N 178 
A1H9H C23 H17  SING N N 179 
A1H9H C23 H18  SING N N 180 
A1H9H S1  H2   SING N N 181 
# 
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 
A1H9H InChI            InChI                1.06  "InChI=1S/C64H91N11O7S/c1-44-59(46(3)82-70-44)50-24-27-54-53(38-50)68-56(28-21-47-19-25-52(26-20-47)81-37-15-30-71(7)8)74(54)36-35-72-31-33-73(34-32-72)42-58(78)65-29-14-12-10-9-11-13-16-57(77)69-61(64(4,5)6)63(80)75-41-51(76)39-55(75)62(79)66-40-48-17-22-49(23-18-48)60-45(2)67-43-83-60/h17-20,22-27,38,43,45,51,55,61,76,83H,9-16,21,28-37,39-42H2,1-8H3,(H,65,78)(H,66,79)(H,69,77)/t45?,51-,55+,61-/m1/s1" 
A1H9H InChIKey         InChI                1.06  SLAFFBHMXMQEFJ-RVARQPPYSA-N                                                                                                                                                                                                                                                                                                                                                                                           
A1H9H SMILES_CANONICAL CACTVS               3.385 "CC1N=C[SH]=C1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2"                                                                                                                                                                                                                                                           
A1H9H SMILES           CACTVS               3.385 "CC1N=C[SH]=C1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCCCCCCCNC(=O)CN4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2"                                                                                                                                                                                                                                                                 
A1H9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C"                                                                                                                                                                                                                                                              
A1H9H SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C"                                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H9H 
_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~{S})-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-4~{H}-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 
A1H9H "Create component"     2024-04-26 PDBE 
A1H9H "Modify aromatic_flag" 2024-04-29 PDBE 
A1H9H "Initial release"      2024-09-11 RCSB 
# 
