data_A1JH1
# 
_chem_comp.id                                    A1JH1 
_chem_comp.name                                  "(2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-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                               "C52 H64 N12 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-24 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        1017.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH1 
_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        9RK8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1JH1 C1  C1  C 0 1 Y N N N N N 2.155  42.929 -51.337 -6.931  1.408  -3.508 C1  A1JH1 1   
A1JH1 C10 C2  C 0 1 N N S N N N 5.524  39.621 -50.328 -3.585  -0.488 -1.917 C10 A1JH1 2   
A1JH1 C11 C3  C 0 1 N N N N N N 6.477  38.878 -51.249 -2.815  -1.433 -0.972 C11 A1JH1 3   
A1JH1 C13 C4  C 0 1 N N N N N N 6.213  39.541 -53.587 -2.793  -3.260 -2.552 C13 A1JH1 4   
A1JH1 C14 C5  C 0 1 N N N N N N 4.754  39.954 -53.573 -3.129  -2.526 -3.825 C14 A1JH1 5   
A1JH1 C15 C6  C 0 1 N N N N N N 5.061  38.668 -49.241 -4.043  0.749  -1.144 C15 A1JH1 6   
A1JH1 C18 C7  C 0 1 Y N N N N N 4.006  45.380 -46.746 -10.786 0.298  0.442  C18 A1JH1 7   
A1JH1 C2  C8  C 0 1 Y N N N N N 2.520  43.685 -50.246 -7.974  1.271  -2.607 C2  A1JH1 8   
A1JH1 C20 C9  C 0 1 N N S N N N 3.758  46.543 -45.821 -12.126 0.760  0.953  C20 A1JH1 9   
A1JH1 C21 C10 C 0 1 Y N N N N N 4.977  47.481 -45.779 -12.033 2.214  1.386  C21 A1JH1 10  
A1JH1 C22 C11 C 0 1 Y N N N N N 5.645  47.764 -44.636 -12.582 2.687  2.510  C22 A1JH1 11  
A1JH1 C23 C12 C 0 1 N N N N N N 5.346  47.195 -43.288 -13.366 1.844  3.498  C23 A1JH1 12  
A1JH1 C24 C13 C 0 1 N N N N N N 4.652  45.871 -43.485 -13.771 0.535  2.816  C24 A1JH1 13  
A1JH1 C25 C14 C 0 1 N N N N N N 3.431  46.041 -44.383 -12.535 -0.089 2.159  C25 A1JH1 14  
A1JH1 C26 C15 C 0 1 N N N N N N 2.536  47.283 -46.389 -13.173 0.620  -0.154 C26 A1JH1 15  
A1JH1 C27 C16 C 0 1 Y N N N N N 5.521  48.161 -46.897 -11.342 3.245  0.632  C27 A1JH1 16  
A1JH1 C28 C17 C 0 1 Y N N N N N 6.621  48.952 -46.574 -11.396 4.476  1.224  C28 A1JH1 17  
A1JH1 C3  C18 C 0 1 Y N N N N N 3.536  43.175 -49.454 -7.889  0.269  -1.639 C3  A1JH1 18  
A1JH1 C30 C19 C 0 1 N N N N N N 5.030  48.074 -48.235 -10.671 2.997  -0.608 C30 A1JH1 19  
A1JH1 C33 C20 C 0 1 N N N N N N 8.412  39.523 -52.610 -1.160  -3.108 -0.759 C33 A1JH1 20  
A1JH1 C34 C21 C 0 1 N N N N N N 9.323  40.473 -51.849 -0.080  -3.836 -1.564 C34 A1JH1 21  
A1JH1 C35 C22 C 0 1 N N N N N N 10.749 40.445 -52.379 0.821   -4.624 -0.611 C35 A1JH1 22  
A1JH1 C36 C23 C 0 1 N N N N N N 11.709 41.302 -51.592 1.884   -5.340 -1.403 C36 A1JH1 23  
A1JH1 C37 C24 C 0 1 N N N N N N 13.034 41.695 -52.241 2.832   -6.284 -0.710 C37 A1JH1 24  
A1JH1 C38 C25 C 0 1 N N N N N N 13.972 42.706 -51.605 3.647   -5.683 0.406  C38 A1JH1 25  
A1JH1 C41 C26 C 0 1 N N S N N N 14.363 44.118 -49.633 5.446   -4.242 1.197  C41 A1JH1 26  
A1JH1 C42 C27 C 0 1 N N N N N N 13.679 45.506 -49.465 6.658   -5.168 1.319  C42 A1JH1 27  
A1JH1 C43 C28 C 0 1 N N N N N N 14.632 43.404 -48.303 5.910   -2.849 0.861  C43 A1JH1 28  
A1JH1 C44 C29 C 0 1 N N N N N N 14.505 46.404 -48.543 6.201   -6.547 1.799  C44 A1JH1 29  
A1JH1 C45 C30 C 0 1 N N N N N N 13.561 46.177 -50.835 7.337   -5.302 -0.045 C45 A1JH1 30  
A1JH1 C46 C31 C 0 1 N N N N N N 12.277 45.341 -48.874 7.649   -4.580 2.326  C46 A1JH1 31  
A1JH1 C49 C32 C 0 1 N N S N N N 16.205 42.715 -46.554 6.454   -0.532 1.651  C49 A1JH1 32  
A1JH1 C5  C33 C 0 1 Y N N N N N 3.700  41.354 -50.815 -5.840  -0.352 -2.495 C5  A1JH1 33  
A1JH1 C50 C34 C 0 1 N N N N N N 17.645 43.165 -46.283 6.569   0.106  3.052  C50 A1JH1 34  
A1JH1 C51 C35 C 0 1 N N R N N N 18.223 43.359 -47.675 6.814   -1.118 3.972  C51 A1JH1 35  
A1JH1 C52 C36 C 0 1 N N N N N N 17.067 43.974 -48.454 5.945   -2.202 3.287  C52 A1JH1 36  
A1JH1 C54 C37 C 0 1 N N N N N N 15.344 43.171 -45.381 7.777   -0.439 0.936  C54 A1JH1 37  
A1JH1 C57 C38 C 0 1 N N N N N N 14.283 42.533 -43.276 9.601   0.857  -0.028 C57 A1JH1 38  
A1JH1 C58 C39 C 0 1 Y N N N N N 15.213 42.795 -42.117 9.977   2.306  -0.204 C58 A1JH1 39  
A1JH1 C59 C40 C 0 1 Y N N N N N 16.479 42.229 -42.104 10.721  2.948  0.771  C59 A1JH1 40  
A1JH1 C60 C41 C 0 1 Y N N N N N 17.355 42.460 -41.061 11.068  4.274  0.616  C60 A1JH1 41  
A1JH1 C61 C42 C 0 1 Y N N N N N 16.983 43.262 -39.988 10.668  4.968  -0.527 C61 A1JH1 42  
A1JH1 C62 C43 C 0 1 Y N N N N N 15.718 43.843 -40.005 9.919   4.315  -1.506 C62 A1JH1 43  
A1JH1 C63 C44 C 0 1 Y N N N N N 14.848 43.609 -41.055 9.582   2.987  -1.341 C63 A1JH1 44  
A1JH1 C64 C45 C 0 1 Y N N N N N 17.923 43.512 -38.876 11.037  6.390  -0.699 C64 A1JH1 45  
A1JH1 C65 C46 C 0 1 Y N N N N N 17.747 43.484 -37.514 11.620  6.934  -1.788 C65 A1JH1 46  
A1JH1 C67 C47 C 0 1 Y N N N N N 19.883 44.017 -37.557 11.491  8.807  -0.594 C67 A1JH1 47  
A1JH1 C69 C48 C 0 1 N N N N N N 16.487 43.167 -36.778 11.982  6.130  -3.011 C69 A1JH1 48  
A1JH1 C7  C49 C 0 1 Y N N N N N 3.993  43.913 -48.259 -8.981  0.081  -0.650 C7  A1JH1 49  
A1JH1 C71 C50 C 0 1 N N N N N N 13.197 41.394 -53.732 3.492   -7.373 -1.559 C71 A1JH1 50  
A1JH1 C72 C51 C 0 1 N N N N N N 13.823 40.487 -52.753 2.393   -7.742 -0.559 C72 A1JH1 51  
A1JH1 C8  C52 C 0 1 N N N N N N 3.964  39.433 -52.387 -4.499  -1.834 -3.753 C8  A1JH1 52  
A1JH1 N12 N1  N 0 1 N N N N N N 6.981  39.735 -52.366 -2.025  -2.351 -1.674 N12 A1JH1 53  
A1JH1 N16 N2  N 0 1 Y N N N N N 5.045  43.565 -47.569 -9.025  -0.818 0.297  N16 A1JH1 54  
A1JH1 N19 N3  N 0 1 Y N N N N N 3.339  45.021 -47.776 -10.120 0.806  -0.565 N19 A1JH1 55  
A1JH1 N31 N4  N 0 1 N N N N N N 7.366  49.720 -47.387 -10.818 5.623  0.707  N31 A1JH1 56  
A1JH1 N32 N5  N 0 1 N N N N N N 4.598  47.977 -49.290 -10.138 2.800  -1.592 N32 A1JH1 57  
A1JH1 N39 N6  N 0 1 N N N N N N 13.559 43.224 -50.445 4.563   -4.732 0.135  N39 A1JH1 58  
A1JH1 N4  N7  N 0 1 Y N N N N N 4.139  42.006 -49.718 -6.815  -0.516 -1.615 N4  A1JH1 59  
A1JH1 N47 N8  N 0 1 N N N N N N 15.882 43.399 -47.810 6.087   -1.943 1.843  N47 A1JH1 60  
A1JH1 N55 N9  N 0 1 N N N N N N 15.054 42.239 -44.475 8.315   0.767  0.668  N55 A1JH1 61  
A1JH1 N6  N10 N 0 1 Y N N N N N 2.724  41.756 -51.649 -5.896  0.588  -3.429 N6  A1JH1 62  
A1JH1 N66 N11 N 0 1 Y N N N N N 18.878 43.776 -36.775 11.845  8.226  -1.691 N66 A1JH1 63  
A1JH1 N9  N12 N 0 1 N N N N N N 4.330  40.074 -51.130 -4.737  -1.186 -2.443 N9  A1JH1 64  
A1JH1 O17 O1  O 0 1 Y N N N N N 5.093  44.538 -46.532 -10.050 -0.703 0.935  O17 A1JH1 65  
A1JH1 O40 O2  O 0 1 N N N N N N 15.052 42.973 -52.113 3.479   -6.056 1.548  O40 A1JH1 66  
A1JH1 O48 O3  O 0 1 N N N N N N 13.709 42.874 -47.709 6.123   -2.542 -0.293 O48 A1JH1 67  
A1JH1 O53 O4  O 0 1 N N N N N N 18.585 42.092 -48.228 6.358   -0.859 5.302  O53 A1JH1 68  
A1JH1 O56 O5  O 0 1 N N N N N N 14.982 44.340 -45.283 8.358   -1.450 0.601  O56 A1JH1 69  
A1JH1 O70 O6  O 0 1 N N N N N N 11.453 41.671 -50.468 1.976   -5.158 -2.594 O70 A1JH1 70  
A1JH1 S29 S1  S 0 1 Y N N N N N 6.972  48.847 -44.887 -12.271 4.406  2.682  S29 A1JH1 71  
A1JH1 S68 S2  S 0 1 Y N N N N N 19.567 43.924 -39.244 10.787  7.677  0.478  S68 A1JH1 72  
A1JH1 H1  H1  H 0 1 N N N N N N 1.368  43.301 -51.976 -6.964  2.173  -4.269 H1  A1JH1 73  
A1JH1 H2  H2  H 0 1 N N N N N N 6.032  40.488 -49.879 -2.935  -0.185 -2.739 H2  A1JH1 74  
A1JH1 H3  H3  H 0 1 N N N N N N 5.950  38.013 -51.678 -2.174  -0.838 -0.322 H3  A1JH1 75  
A1JH1 H4  H4  H 0 1 N N N N N N 7.336  38.527 -50.658 -3.531  -1.980 -0.358 H4  A1JH1 76  
A1JH1 H5  H5  H 0 1 N N N N N N 6.249  38.469 -53.831 -3.712  -3.562 -2.050 H5  A1JH1 77  
A1JH1 H6  H6  H 0 1 N N N N N N 6.710  40.115 -54.383 -2.193  -4.140 -2.784 H6  A1JH1 78  
A1JH1 H7  H7  H 0 1 N N N N N N 4.708  41.053 -53.560 -2.364  -1.772 -4.012 H7  A1JH1 79  
A1JH1 H8  H8  H 0 1 N N N N N N 4.282  39.578 -54.492 -3.134  -3.235 -4.653 H8  A1JH1 80  
A1JH1 H9  H9  H 0 1 N N N N N N 4.369  39.191 -48.564 -3.187  1.206  -0.648 H9  A1JH1 81  
A1JH1 H10 H10 H 0 1 N N N N N N 4.547  37.811 -49.700 -4.488  1.466  -1.835 H10 A1JH1 82  
A1JH1 H11 H11 H 0 1 N N N N N N 5.932  38.311 -48.671 -4.782  0.458  -0.397 H11 A1JH1 83  
A1JH1 H12 H12 H 0 1 N N N N N N 2.040  44.626 -50.019 -8.832  1.924  -2.652 H12 A1JH1 84  
A1JH1 H13 H13 H 0 1 N N N N N N 6.282  47.046 -42.729 -12.745 1.626  4.367  H13 A1JH1 85  
A1JH1 H14 H14 H 0 1 N N N N N N 4.691  47.881 -42.730 -14.258 2.386  3.813  H14 A1JH1 86  
A1JH1 H15 H15 H 0 1 N N N N N N 4.332  45.480 -42.508 -14.176 -0.153 3.558  H15 A1JH1 87  
A1JH1 H16 H16 H 0 1 N N N N N N 5.350  45.161 -43.953 -14.527 0.738  2.056  H16 A1JH1 88  
A1JH1 H17 H17 H 0 1 N N N N N N 2.754  46.768 -43.910 -12.769 -1.101 1.830  H17 A1JH1 89  
A1JH1 H18 H18 H 0 1 N N N N N N 2.925  45.068 -44.465 -11.716 -0.118 2.878  H18 A1JH1 90  
A1JH1 H19 H19 H 0 1 N N N N N N 2.303  48.149 -45.753 -13.242 -0.424 -0.460 H19 A1JH1 91  
A1JH1 H20 H20 H 0 1 N N N N N N 2.758  47.627 -47.410 -14.141 0.955  0.217  H20 A1JH1 92  
A1JH1 H21 H21 H 0 1 N N N N N N 1.673  46.602 -46.411 -12.881 1.230  -1.009 H21 A1JH1 93  
A1JH1 H22 H22 H 0 1 N N N N N N 8.663  38.494 -52.314 -1.759  -3.837 -0.213 H22 A1JH1 94  
A1JH1 H23 H23 H 0 1 N N N N N N 8.601  39.652 -53.686 -0.688  -2.423 -0.055 H23 A1JH1 95  
A1JH1 H24 H24 H 0 1 N N N N N N 8.929  41.495 -51.945 -0.552  -4.520 -2.268 H24 A1JH1 96  
A1JH1 H25 H25 H 0 1 N N N N N N 9.333  40.182 -50.788 0.518   -3.107 -2.110 H25 A1JH1 97  
A1JH1 H26 H26 H 0 1 N N N N N N 11.109 39.406 -52.351 1.292   -3.939 0.094  H26 A1JH1 98  
A1JH1 H27 H27 H 0 1 N N N N N N 10.739 40.802 -53.420 0.222   -5.353 -0.065 H27 A1JH1 99  
A1JH1 H28 H28 H 0 1 N N N N N N 15.330 44.281 -50.131 4.904   -4.227 2.142  H28 A1JH1 100 
A1JH1 H29 H29 H 0 1 N N N N N N 14.596 45.930 -47.554 5.495   -6.965 1.082  H29 A1JH1 101 
A1JH1 H30 H30 H 0 1 N N N N N N 15.507 46.549 -48.974 7.065   -7.206 1.886  H30 A1JH1 102 
A1JH1 H31 H31 H 0 1 N N N N N N 14.006 47.379 -48.438 5.717   -6.451 2.771  H31 A1JH1 103 
A1JH1 H32 H32 H 0 1 N N N N N N 13.078 47.159 -50.723 7.663   -4.320 -0.387 H32 A1JH1 104 
A1JH1 H33 H33 H 0 1 N N N N N N 14.564 46.309 -51.266 8.201   -5.961 0.042  H33 A1JH1 105 
A1JH1 H34 H34 H 0 1 N N N N N N 12.956 45.545 -51.502 6.631   -5.721 -0.763 H34 A1JH1 106 
A1JH1 H35 H35 H 0 1 N N N N N N 12.349 44.859 -47.888 7.207   -4.597 3.322  H35 A1JH1 107 
A1JH1 H36 H36 H 0 1 N N N N N N 11.806 46.329 -48.766 8.564   -5.173 2.324  H36 A1JH1 108 
A1JH1 H37 H37 H 0 1 N N N N N N 11.668 44.716 -49.544 7.881   -3.552 2.049  H37 A1JH1 109 
A1JH1 H38 H38 H 0 1 N N N N N N 16.158 41.622 -46.667 5.684   -0.021 1.073  H38 A1JH1 110 
A1JH1 H39 H39 H 0 1 N N N N N N 18.201 42.393 -45.730 7.413   0.795  3.093  H39 A1JH1 111 
A1JH1 H40 H40 H 0 1 N N N N N N 17.662 44.107 -45.715 5.643   0.615  3.321  H40 A1JH1 112 
A1JH1 H41 H41 H 0 1 N N N N N N 19.077 44.052 -47.644 7.867   -1.403 3.971  H41 A1JH1 113 
A1JH1 H42 H42 H 0 1 N N N N N N 17.114 43.692 -49.516 6.316   -3.197 3.533  H42 A1JH1 114 
A1JH1 H43 H43 H 0 1 N N N N N N 17.071 45.070 -48.365 4.903   -2.099 3.590  H43 A1JH1 115 
A1JH1 H44 H44 H 0 1 N N N N N N 13.660 43.423 -43.452 9.520   0.382  -1.006 H44 A1JH1 116 
A1JH1 H45 H45 H 0 1 N N N N N N 13.637 41.675 -43.038 10.368  0.352  0.559  H45 A1JH1 117 
A1JH1 H46 H46 H 0 1 N N N N N N 16.786 41.596 -42.924 11.029  2.409  1.655  H46 A1JH1 118 
A1JH1 H47 H47 H 0 1 N N N N N N 18.338 42.013 -41.079 11.649  4.774  1.378  H47 A1JH1 119 
A1JH1 H48 H48 H 0 1 N N N N N N 15.413 44.483 -39.190 9.606   4.847  -2.392 H48 A1JH1 120 
A1JH1 H49 H49 H 0 1 N N N N N N 13.870 44.067 -41.048 9.006   2.479  -2.100 H49 A1JH1 121 
A1JH1 H50 H50 H 0 1 N N N N N N 20.862 44.262 -37.171 11.618  9.859  -0.385 H50 A1JH1 122 
A1JH1 H51 H51 H 0 1 N N N N N N 16.671 43.220 -35.695 11.113  6.050  -3.663 H51 A1JH1 123 
A1JH1 H52 H52 H 0 1 N N N N N N 15.709 43.894 -37.053 12.793  6.626  -3.545 H52 A1JH1 124 
A1JH1 H53 H53 H 0 1 N N N N N N 16.152 42.153 -37.044 12.302  5.133  -2.708 H53 A1JH1 125 
A1JH1 H54 H54 H 0 1 N N N N N N 13.828 42.045 -54.355 3.239   -7.407 -2.619 H54 A1JH1 126 
A1JH1 H55 H55 H 0 1 N N N N N N 12.331 41.052 -54.318 4.515   -7.655 -1.310 H55 A1JH1 127 
A1JH1 H56 H56 H 0 1 N N N N N N 13.422 39.473 -52.613 2.694   -8.267 0.348  H56 A1JH1 128 
A1JH1 H57 H57 H 0 1 N N N N N N 14.918 40.466 -52.650 1.419   -8.019 -0.961 H57 A1JH1 129 
A1JH1 H58 H58 H 0 1 N N N N N N 2.895  39.612 -52.573 -4.555  -1.079 -4.537 H58 A1JH1 130 
A1JH1 H59 H59 H 0 1 N N N N N N 4.144  38.352 -52.294 -5.278  -2.576 -3.924 H59 A1JH1 131 
A1JH1 H61 H61 H 0 1 N N N N N N 8.087  50.166 -46.857 -10.333 5.586  -0.132 H61 A1JH1 132 
A1JH1 H62 H62 H 0 1 N N N N N N 7.779  49.150 -48.097 -10.898 6.464  1.185  H62 A1JH1 133 
A1JH1 H63 H63 H 0 1 N N N N N N 12.645 42.982 -50.118 4.637   -4.372 -0.762 H63 A1JH1 134 
A1JH1 H64 H64 H 0 1 N N N N N N 15.377 41.304 -44.624 7.851   1.576  0.935  H64 A1JH1 135 
A1JH1 H65 H65 H 0 1 N N N N N N 19.306 41.723 -47.731 6.491   -1.596 5.914  H65 A1JH1 136 
# 
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 
A1JH1 C71 C72 SING N N 1   
A1JH1 C71 C37 SING N N 2   
A1JH1 C13 C14 SING N N 3   
A1JH1 C13 N12 SING N N 4   
A1JH1 C14 C8  SING N N 5   
A1JH1 C72 C37 SING N N 6   
A1JH1 C33 N12 SING N N 7   
A1JH1 C33 C34 SING N N 8   
A1JH1 C8  N9  SING N N 9   
A1JH1 C35 C34 SING N N 10  
A1JH1 C35 C36 SING N N 11  
A1JH1 N12 C11 SING N N 12  
A1JH1 C37 C38 SING N N 13  
A1JH1 C37 C36 SING N N 14  
A1JH1 O40 C38 DOUB N N 15  
A1JH1 N6  C1  DOUB Y N 16  
A1JH1 N6  C5  SING Y N 17  
A1JH1 C38 N39 SING N N 18  
A1JH1 C36 O70 DOUB N N 19  
A1JH1 C1  C2  SING Y N 20  
A1JH1 C11 C10 SING N N 21  
A1JH1 N9  C5  SING N N 22  
A1JH1 N9  C10 SING N N 23  
A1JH1 C45 C42 SING N N 24  
A1JH1 C5  N4  DOUB Y N 25  
A1JH1 N39 C41 SING N N 26  
A1JH1 C10 C15 SING N N 27  
A1JH1 C2  C3  DOUB Y N 28  
A1JH1 N4  C3  SING Y N 29  
A1JH1 C41 C42 SING N N 30  
A1JH1 C41 C43 SING N N 31  
A1JH1 C42 C46 SING N N 32  
A1JH1 C42 C44 SING N N 33  
A1JH1 C3  C7  SING N N 34  
A1JH1 N32 C30 TRIP N N 35  
A1JH1 C52 N47 SING N N 36  
A1JH1 C52 C51 SING N N 37  
A1JH1 C43 N47 SING N N 38  
A1JH1 C43 O48 DOUB N N 39  
A1JH1 C7  N19 SING Y N 40  
A1JH1 C7  N16 DOUB Y N 41  
A1JH1 C30 C27 SING N N 42  
A1JH1 O53 C51 SING N N 43  
A1JH1 N47 C49 SING N N 44  
A1JH1 N19 C18 DOUB Y N 45  
A1JH1 C51 C50 SING N N 46  
A1JH1 N16 O17 SING Y N 47  
A1JH1 N31 C28 SING N N 48  
A1JH1 C27 C28 DOUB Y N 49  
A1JH1 C27 C21 SING Y N 50  
A1JH1 C18 O17 SING Y N 51  
A1JH1 C18 C20 SING N N 52  
A1JH1 C28 S29 SING Y N 53  
A1JH1 C49 C50 SING N N 54  
A1JH1 C49 C54 SING N N 55  
A1JH1 C26 C20 SING N N 56  
A1JH1 C20 C21 SING N N 57  
A1JH1 C20 C25 SING N N 58  
A1JH1 C21 C22 DOUB Y N 59  
A1JH1 C54 O56 DOUB N N 60  
A1JH1 C54 N55 SING N N 61  
A1JH1 S29 C22 SING Y N 62  
A1JH1 C22 C23 SING N N 63  
A1JH1 N55 C57 SING N N 64  
A1JH1 C25 C24 SING N N 65  
A1JH1 C24 C23 SING N N 66  
A1JH1 C57 C58 SING N N 67  
A1JH1 C58 C59 DOUB Y N 68  
A1JH1 C58 C63 SING Y N 69  
A1JH1 C59 C60 SING Y N 70  
A1JH1 C60 C61 DOUB Y N 71  
A1JH1 C63 C62 DOUB Y N 72  
A1JH1 C62 C61 SING Y N 73  
A1JH1 C61 C64 SING N N 74  
A1JH1 S68 C64 SING Y N 75  
A1JH1 S68 C67 SING Y N 76  
A1JH1 C64 C65 DOUB Y N 77  
A1JH1 C67 N66 DOUB Y N 78  
A1JH1 C65 C69 SING N N 79  
A1JH1 C65 N66 SING Y N 80  
A1JH1 C1  H1  SING N N 81  
A1JH1 C10 H2  SING N N 82  
A1JH1 C11 H3  SING N N 83  
A1JH1 C11 H4  SING N N 84  
A1JH1 C13 H5  SING N N 85  
A1JH1 C13 H6  SING N N 86  
A1JH1 C14 H7  SING N N 87  
A1JH1 C14 H8  SING N N 88  
A1JH1 C15 H9  SING N N 89  
A1JH1 C15 H10 SING N N 90  
A1JH1 C15 H11 SING N N 91  
A1JH1 C2  H12 SING N N 92  
A1JH1 C23 H13 SING N N 93  
A1JH1 C23 H14 SING N N 94  
A1JH1 C24 H15 SING N N 95  
A1JH1 C24 H16 SING N N 96  
A1JH1 C25 H17 SING N N 97  
A1JH1 C25 H18 SING N N 98  
A1JH1 C26 H19 SING N N 99  
A1JH1 C26 H20 SING N N 100 
A1JH1 C26 H21 SING N N 101 
A1JH1 C33 H22 SING N N 102 
A1JH1 C33 H23 SING N N 103 
A1JH1 C34 H24 SING N N 104 
A1JH1 C34 H25 SING N N 105 
A1JH1 C35 H26 SING N N 106 
A1JH1 C35 H27 SING N N 107 
A1JH1 C41 H28 SING N N 108 
A1JH1 C44 H29 SING N N 109 
A1JH1 C44 H30 SING N N 110 
A1JH1 C44 H31 SING N N 111 
A1JH1 C45 H32 SING N N 112 
A1JH1 C45 H33 SING N N 113 
A1JH1 C45 H34 SING N N 114 
A1JH1 C46 H35 SING N N 115 
A1JH1 C46 H36 SING N N 116 
A1JH1 C46 H37 SING N N 117 
A1JH1 C49 H38 SING N N 118 
A1JH1 C50 H39 SING N N 119 
A1JH1 C50 H40 SING N N 120 
A1JH1 C51 H41 SING N N 121 
A1JH1 C52 H42 SING N N 122 
A1JH1 C52 H43 SING N N 123 
A1JH1 C57 H44 SING N N 124 
A1JH1 C57 H45 SING N N 125 
A1JH1 C59 H46 SING N N 126 
A1JH1 C60 H47 SING N N 127 
A1JH1 C62 H48 SING N N 128 
A1JH1 C63 H49 SING N N 129 
A1JH1 C67 H50 SING N N 130 
A1JH1 C69 H51 SING N N 131 
A1JH1 C69 H52 SING N N 132 
A1JH1 C69 H53 SING N N 133 
A1JH1 C71 H54 SING N N 134 
A1JH1 C71 H55 SING N N 135 
A1JH1 C72 H56 SING N N 136 
A1JH1 C72 H57 SING N N 137 
A1JH1 C8  H58 SING N N 138 
A1JH1 C8  H59 SING N N 139 
A1JH1 N31 H61 SING N N 140 
A1JH1 N31 H62 SING N N 141 
A1JH1 N39 H63 SING N N 142 
A1JH1 N55 H64 SING N N 143 
A1JH1 O53 H65 SING N N 144 
# 
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 
A1JH1 InChI            InChI                1.06  "InChI=1S/C52H64N12O6S2/c1-30-27-62(22-9-23-63(30)49-55-20-16-36(58-49)44-60-48(70-61-44)51(6)17-7-10-38-40(51)35(25-53)43(54)72-38)21-8-11-39(66)52(18-19-52)47(69)59-42(50(3,4)5)46(68)64-28-34(65)24-37(64)45(67)56-26-32-12-14-33(15-13-32)41-31(2)57-29-71-41/h12-16,20,29-30,34,37,42,65H,7-11,17-19,21-24,26-28,54H2,1-6H3,(H,56,67)(H,59,69)/t30-,34+,37-,42+,51-/m0/s1" 
A1JH1 InChIKey         InChI                1.06  UAFPJAPDACDHGY-IOXAJLSUSA-N                                                                                                                                                                                                                                                                                                                                                      
A1JH1 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C"                                                                                                                                                                                                                            
A1JH1 SMILES           CACTVS               3.385 "C[CH]1CN(CCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[CH](C(=O)N7C[CH](O)C[CH]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C"                                                                                                                                                                                                                                  
A1JH1 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)C)NC(=O)C4(CC4)C(=O)CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c8c(c(s9)N)C#N)C)O"                                                                                                                                                                                                                        
A1JH1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)CCCN5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9c8c(c(s9)N)C#N)C)O"                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JH1 
_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-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-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 
A1JH1 "Create component" 2025-06-24 PDBE 
A1JH1 "Initial release"  2025-11-12 RCSB 
# 
