data_A1BB4
# 
_chem_comp.id                                    A1BB4 
_chem_comp.name                                  "(4R)-4-hydroxy-1-[(2R)-2-(3-{[(2S)-1-{(3R)-3-[(2M,6aS,11S)-2-(2-hydroxyphenyl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-8-yl]pyrrolidin-1-yl}propan-2-yl]oxy}-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H58 N10 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        891.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB4 
_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        9DTX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BB4 N1  N1  N 0 1 Y N N N N N 56.072 17.120 29.990 12.134  6.687  -0.524 N1  A1BB4 1   
A1BB4 N3  N2  N 0 1 N N N N N N 54.862 21.034 19.528 4.136   -2.126 0.676  N3  A1BB4 2   
A1BB4 C4  C1  C 0 1 Y N N N N N 56.137 17.934 27.900 11.225  4.738  0.094  C4  A1BB4 3   
A1BB4 C5  C2  C 0 1 Y N N N N N 56.616 18.599 26.658 10.530  3.440  -0.041 C5  A1BB4 4   
A1BB4 C6  C3  C 0 1 Y N N N N N 57.853 18.275 26.099 9.341   3.353  -0.767 C6  A1BB4 5   
A1BB4 C7  C4  C 0 1 Y N N N N N 58.280 18.922 24.951 8.698   2.139  -0.890 C7  A1BB4 6   
A1BB4 C8  C5  C 0 1 Y N N N N N 57.492 19.886 24.349 9.228   1.009  -0.294 C8  A1BB4 7   
A1BB4 C10 C6  C 0 1 N N N N N N 59.038 21.629 23.643 8.839   -0.931 -1.789 C10 A1BB4 8   
A1BB4 C13 C7  C 0 1 N N N N N N 53.787 20.859 21.681 4.494   0.203  1.258  C13 A1BB4 9   
A1BB4 C15 C8  C 0 1 N N N N N N 53.469 20.580 19.326 3.437   -1.843 1.943  C15 A1BB4 10  
A1BB4 C17 C9  C 0 1 N N R N N N 55.537 20.767 17.166 3.559   -4.531 0.700  C17 A1BB4 11  
A1BB4 C20 C10 C 0 1 Y N N N N N 55.954 23.752 15.109 -0.007  -4.924 -0.043 C20 A1BB4 12  
A1BB4 C21 C11 C 0 1 N N S N N N 55.884 25.270 13.276 -2.190  -5.212 -0.936 C21 A1BB4 13  
A1BB4 C22 C12 C 0 1 N N N N N N 56.000 26.779 13.462 -2.381  -6.714 -1.155 C22 A1BB4 14  
A1BB4 C24 C13 C 0 1 N N N N N N 55.232 22.701 11.874 -3.043  -2.522 -1.911 C24 A1BB4 15  
A1BB4 C26 C14 C 0 1 N N R N N N 56.865 21.382 10.575 -4.456  -0.973 -0.642 C26 A1BB4 16  
A1BB4 C28 C15 C 0 1 N N N N N N 57.991 20.596 7.018  -7.949  0.235  0.095  C28 A1BB4 17  
A1BB4 C1  C16 C 0 1 N N N N N N 58.266 18.052 29.299 11.132  5.332  -2.343 C1  A1BB4 18  
A1BB4 C2  C17 C 0 1 Y N N N N N 56.807 17.704 29.059 11.506  5.598  -0.908 C2  A1BB4 19  
A1BB4 C3  C18 C 0 1 Y N N N N N 54.846 16.863 29.725 12.402  6.804  0.734  C3  A1BB4 20  
A1BB4 S   S1  S 0 1 Y N N N N N 54.485 17.385 28.137 11.834  5.438  1.592  S   A1BB4 21  
A1BB4 C9  C19 C 0 1 N N S N N N 58.034 20.573 23.126 8.516   -0.313 -0.427 C9  A1BB4 22  
A1BB4 N2  N3  N 0 1 N N N N N N 56.923 21.228 22.449 7.071   -0.103 -0.316 N2  A1BB4 23  
A1BB4 C11 C20 C 0 1 N N N N N N 56.198 20.593 21.515 6.273   -1.108 0.096  C11 A1BB4 24  
A1BB4 O1  O1  O 0 1 N N N N N N 56.456 19.460 21.176 6.753   -2.187 0.375  O1  A1BB4 25  
A1BB4 C12 C21 C 0 1 N N S N N N 55.040 21.345 20.939 4.786   -0.892 0.211  C12 A1BB4 26  
A1BB4 C14 C22 C 0 1 N N R N N N 52.699 21.017 20.598 4.173   -0.615 2.536  C14 A1BB4 27  
A1BB4 O2  O2  O 0 1 N N N N N N 52.247 22.356 20.533 3.317   0.120  3.414  O2  A1BB4 28  
A1BB4 C16 C23 C 0 1 N N N N N N 55.824 21.149 18.599 4.177   -3.319 0.052  C16 A1BB4 29  
A1BB4 O3  O3  O 0 1 N N N N N N 56.932 21.547 18.919 4.712   -3.418 -1.033 O3  A1BB4 30  
A1BB4 C18 C24 C 0 1 Y N N N N N 55.503 22.016 16.346 2.155   -4.715 0.184  C18 A1BB4 31  
A1BB4 C19 C25 C 0 1 Y N N N N N 56.553 22.628 15.749 1.017   -4.713 0.916  C19 A1BB4 32  
A1BB4 O4  O4  O 0 1 N N N N N N 56.604 24.674 14.350 -1.342  -4.999 0.194  O4  A1BB4 33  
A1BB4 C23 C26 C 0 1 N N N N N N 56.449 24.826 11.917 -3.550  -4.557 -0.683 C23 A1BB4 34  
A1BB4 N4  N4  N 0 1 N N N N N N 56.548 23.362 11.848 -3.382  -3.100 -0.592 N4  A1BB4 35  
A1BB4 C25 C27 C 0 1 N N N N N N 55.482 21.284 11.295 -3.703  -1.132 -1.982 C25 A1BB4 36  
A1BB4 N5  N5  N 0 1 N N N N N N 56.816 20.849 9.197  -5.755  -0.319 -0.847 N5  A1BB4 37  
A1BB4 C27 C28 C 0 1 N N N N N N 58.037 21.197 8.436  -6.577  -0.388 0.369  C27 A1BB4 38  
A1BB4 N6  N6  N 0 1 N N N N N N 57.868 19.120 7.071  -7.768  1.624  -0.345 N6  A1BB4 39  
A1BB4 C29 C29 C 0 1 Y N N N N N 57.989 18.416 5.859  -8.975  2.296  -0.462 C29 A1BB4 40  
A1BB4 C30 C30 C 0 1 Y N N N N N 58.579 18.943 4.704  -10.041 1.961  0.367  C30 A1BB4 41  
A1BB4 C31 C31 C 0 1 Y N N N N N 58.647 18.141 3.542  -11.234 2.672  0.213  C31 A1BB4 42  
A1BB4 C32 C32 C 0 1 Y N N N N N 59.247 18.642 2.274  -12.403 2.355  1.069  C32 A1BB4 43  
A1BB4 C33 C33 C 0 1 Y N N N N N 59.494 20.018 2.111  -12.315 1.349  2.029  C33 A1BB4 44  
A1BB4 C34 C34 C 0 1 Y N N N N N 60.051 20.496 0.949  -13.405 1.058  2.823  C34 A1BB4 45  
A1BB4 C35 C35 C 0 1 Y N N N N N 60.340 19.619 -0.077 -14.587 1.761  2.670  C35 A1BB4 46  
A1BB4 C36 C36 C 0 1 Y N N N N N 60.094 18.269 0.052  -14.685 2.761  1.721  C36 A1BB4 47  
A1BB4 C37 C37 C 0 1 Y N N N N N 59.540 17.767 1.217  -13.596 3.068  0.921  C37 A1BB4 48  
A1BB4 O5  O5  O 0 1 N N N N N N 59.306 16.437 1.289  -13.692 4.051  -0.012 O5  A1BB4 49  
A1BB4 N7  N7  N 0 1 Y N N N N N 58.155 16.910 3.559  -11.320 3.630  -0.700 N7  A1BB4 50  
A1BB4 N8  N8  N 0 1 Y N N N N N 57.609 16.419 4.613  -10.337 3.938  -1.466 N8  A1BB4 51  
A1BB4 C38 C38 C 0 1 Y N N N N N 57.497 17.097 5.755  -9.171  3.320  -1.397 C38 A1BB4 52  
A1BB4 N9  N9  N 0 1 N N N N N N 56.890 16.467 6.854  -8.136  3.683  -2.263 N9  A1BB4 53  
A1BB4 C39 C39 C 0 1 N N N N N N 56.562 17.234 8.072  -6.791  3.152  -1.985 C39 A1BB4 54  
A1BB4 C40 C40 C 0 1 N N S N N N 56.660 18.757 7.846  -6.954  1.688  -1.563 C40 A1BB4 55  
A1BB4 C41 C41 C 0 1 N N N N N N 56.719 19.383 9.248  -5.580  1.073  -1.288 C41 A1BB4 56  
A1BB4 C42 C42 C 0 1 N N N N N N 57.153 22.896 10.605 -4.648  -2.444 -0.176 C42 A1BB4 57  
A1BB4 N10 N10 N 0 1 Y N N N N N 54.661 23.718 15.376 0.590   -5.026 -1.200 N10 A1BB4 58  
A1BB4 O6  O6  O 0 1 Y N N N N N 54.404 22.741 16.062 1.789   -4.912 -1.091 O6  A1BB4 59  
A1BB4 C43 C43 C 0 1 N N N N N N 56.607 19.783 16.669 4.392   -5.770 0.365  C43 A1BB4 60  
A1BB4 C44 C44 C 0 1 N N N N N N 56.298 19.362 15.222 5.832   -5.559 0.838  C44 A1BB4 61  
A1BB4 C45 C45 C 0 1 N N N N N N 56.651 18.513 17.536 3.797   -6.990 1.070  C45 A1BB4 62  
A1BB4 C46 C46 C 0 1 Y N N N N N 56.264 20.237 24.906 10.406  1.087  0.427  C46 A1BB4 63  
A1BB4 C47 C47 C 0 1 Y N N N N N 55.820 19.598 26.056 11.062  2.295  0.553  C47 A1BB4 64  
A1BB4 H1  H1  H 0 1 N N N N N N 58.475 17.522 26.560 8.926   4.235  -1.232 H1  A1BB4 65  
A1BB4 H2  H2  H 0 1 N N N N N N 59.239 18.671 24.521 7.778   2.071  -1.452 H2  A1BB4 66  
A1BB4 H3  H3  H 0 1 N N N N N N 59.872 21.124 24.152 9.914   -1.087 -1.872 H3  A1BB4 67  
A1BB4 H4  H4  H 0 1 N N N N N N 59.425 22.213 22.795 8.324   -1.887 -1.885 H4  A1BB4 68  
A1BB4 H5  H5  H 0 1 N N N N N N 58.531 22.302 24.350 8.507   -0.259 -2.581 H5  A1BB4 69  
A1BB4 H6  H6  H 0 1 N N N N N N 53.573 21.486 22.559 5.371   0.832  1.413  H6  A1BB4 70  
A1BB4 H7  H7  H 0 1 N N N N N N 53.889 19.810 21.996 3.638   0.806  0.957  H7  A1BB4 71  
A1BB4 H8  H8  H 0 1 N N N N N N 53.036 21.055 18.433 2.391   -1.602 1.753  H8  A1BB4 72  
A1BB4 H9  H9  H 0 1 N N N N N N 53.434 19.486 19.213 3.515   -2.695 2.618  H9  A1BB4 73  
A1BB4 H10 H10 H 0 1 N N N N N N 54.555 20.274 17.116 3.533   -4.391 1.781  H10 A1BB4 74  
A1BB4 H11 H11 H 0 1 N N N N N N 54.822 24.986 13.326 -1.733  -4.770 -1.822 H11 A1BB4 75  
A1BB4 H12 H12 H 0 1 N N N N N N 55.587 27.061 14.442 -2.837  -7.155 -0.269 H12 A1BB4 76  
A1BB4 H13 H13 H 0 1 N N N N N N 57.058 27.074 13.411 -3.028  -6.876 -2.017 H13 A1BB4 77  
A1BB4 H14 H14 H 0 1 N N N N N N 55.438 27.291 12.667 -1.412  -7.180 -1.335 H14 A1BB4 78  
A1BB4 H15 H15 H 0 1 N N N N N N 54.511 23.251 11.252 -1.962  -2.425 -2.007 H15 A1BB4 79  
A1BB4 H16 H16 H 0 1 N N N N N N 54.852 22.636 12.904 -3.431  -3.159 -2.706 H16 A1BB4 80  
A1BB4 H17 H17 H 0 1 N N N N N N 57.623 20.849 11.168 -3.852  -0.417 0.075  H17 A1BB4 81  
A1BB4 H18 H18 H 0 1 N N N N N N 58.916 20.861 6.485  -8.457  -0.332 -0.685 H18 A1BB4 82  
A1BB4 H19 H19 H 0 1 N N N N N N 57.126 21.010 6.480  -8.546  0.216  1.007  H19 A1BB4 83  
A1BB4 H20 H20 H 0 1 N N N N N N 58.555 17.745 30.315 10.172  5.800  -2.561 H20 A1BB4 84  
A1BB4 H21 H21 H 0 1 N N N N N N 58.894 17.526 28.565 11.896  5.747  -3.001 H21 A1BB4 85  
A1BB4 H22 H22 H 0 1 N N N N N N 58.406 19.138 29.191 11.057  4.257  -2.507 H22 A1BB4 86  
A1BB4 H23 H23 H 0 1 N N N N N N 54.148 16.390 30.400 12.911  7.645  1.180  H23 A1BB4 87  
A1BB4 H24 H24 H 0 1 N N N N N N 58.543 19.855 22.466 8.848   -0.985 0.364  H24 A1BB4 88  
A1BB4 H25 H25 H 0 1 N N N N N N 56.695 22.173 22.686 6.688   0.760  -0.539 H25 A1BB4 89  
A1BB4 H26 H26 H 0 1 N N N N N N 55.170 22.427 21.092 4.379   -0.601 -0.757 H26 A1BB4 90  
A1BB4 H27 H27 H 0 1 N N N N N N 51.873 20.317 20.792 5.087   -0.918 3.047  H27 A1BB4 91  
A1BB4 H28 H28 H 0 1 N N N N N N 51.783 22.573 21.333 3.010   -0.386 4.179  H28 A1BB4 92  
A1BB4 H29 H29 H 0 1 N N N N N N 57.593 22.335 15.756 0.913   -4.582 1.983  H29 A1BB4 93  
A1BB4 H30 H30 H 0 1 N N N N N N 57.450 25.262 11.782 -4.226  -4.794 -1.505 H30 A1BB4 94  
A1BB4 H31 H31 H 0 1 N N N N N N 55.784 25.181 11.116 -3.967  -4.934 0.250  H31 A1BB4 95  
A1BB4 H33 H33 H 0 1 N N N N N N 54.692 21.013 10.580 -2.943  -0.357 -2.084 H33 A1BB4 96  
A1BB4 H34 H34 H 0 1 N N N N N N 55.518 20.537 12.102 -4.403  -1.089 -2.817 H34 A1BB4 97  
A1BB4 H36 H36 H 0 1 N N N N N N 58.916 20.802 8.966  -6.084  0.159  1.173  H36 A1BB4 98  
A1BB4 H37 H37 H 0 1 N N N N N N 58.115 22.292 8.361  -6.703  -1.430 0.663  H37 A1BB4 99  
A1BB4 H38 H38 H 0 1 N N N N N N 58.976 19.947 4.701  -9.949  1.177  1.104  H38 A1BB4 100 
A1BB4 H39 H39 H 0 1 N N N N N N 59.244 20.704 2.906  -11.394 0.797  2.151  H39 A1BB4 101 
A1BB4 H40 H40 H 0 1 N N N N N N 60.261 21.550 0.840  -13.336 0.277  3.566  H40 A1BB4 102 
A1BB4 H41 H41 H 0 1 N N N N N N 60.765 19.997 -0.995 -15.438 1.525  3.292  H41 A1BB4 103 
A1BB4 H42 H42 H 0 1 N N N N N N 60.335 17.599 -0.760 -15.610 3.307  1.606  H42 A1BB4 104 
A1BB4 H43 H43 H 0 1 N N N N N N 58.928 16.227 2.135  -13.448 4.928  0.314  H43 A1BB4 105 
A1BB4 H44 H44 H 0 1 N N N N N N 56.031 16.077 6.522  -8.299  4.264  -3.023 H44 A1BB4 106 
A1BB4 H45 H45 H 0 1 N N N N N N 55.535 16.987 8.380  -6.175  3.212  -2.883 H45 A1BB4 107 
A1BB4 H46 H46 H 0 1 N N N N N N 57.263 16.948 8.870  -6.327  3.722  -1.179 H46 A1BB4 108 
A1BB4 H47 H47 H 0 1 N N N N N N 55.756 19.107 7.327  -7.448  1.133  -2.360 H47 A1BB4 109 
A1BB4 H48 H48 H 0 1 N N N N N N 55.807 19.107 9.798  -5.076  1.642  -0.507 H48 A1BB4 110 
A1BB4 H49 H49 H 0 1 N N N N N N 57.599 18.988 9.776  -4.983  1.094  -2.199 H49 A1BB4 111 
A1BB4 H50 H50 H 0 1 N N N N N N 58.237 23.085 10.606 -4.770  -2.492 0.906  H50 A1BB4 112 
A1BB4 H51 H51 H 0 1 N N N N N N 56.694 23.396 9.739  -5.500  -2.899 -0.680 H51 A1BB4 113 
A1BB4 H52 H52 H 0 1 N N N N N N 57.591 20.274 16.699 4.383   -5.933 -0.713 H52 A1BB4 114 
A1BB4 H53 H53 H 0 1 N N N N N N 57.067 18.658 14.872 6.442   -6.409 0.532  H53 A1BB4 115 
A1BB4 H54 H54 H 0 1 N N N N N N 55.312 18.876 15.184 6.230   -4.647 0.394  H54 A1BB4 116 
A1BB4 H55 H55 H 0 1 N N N N N N 56.293 20.251 14.575 5.848   -5.472 1.924  H55 A1BB4 117 
A1BB4 H56 H56 H 0 1 N N N N N N 56.871 18.787 18.578 2.771   -7.140 0.733  H56 A1BB4 118 
A1BB4 H57 H57 H 0 1 N N N N N N 55.677 18.003 17.489 4.390   -7.873 0.831  H57 A1BB4 119 
A1BB4 H58 H58 H 0 1 N N N N N N 57.436 17.840 17.161 3.805   -6.827 2.148  H58 A1BB4 120 
A1BB4 H59 H59 H 0 1 N N N N N N 55.659 21.004 24.445 10.815  0.201  0.890  H59 A1BB4 121 
A1BB4 H60 H60 H 0 1 N N N N N N 54.867 19.865 26.489 11.982  2.355  1.116  H60 A1BB4 122 
# 
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 
A1BB4 C35 C36 DOUB Y N 1   
A1BB4 C35 C34 SING Y N 2   
A1BB4 C36 C37 SING Y N 3   
A1BB4 C34 C33 DOUB Y N 4   
A1BB4 C37 O5  SING N N 5   
A1BB4 C37 C32 DOUB Y N 6   
A1BB4 C33 C32 SING Y N 7   
A1BB4 C32 C31 SING N N 8   
A1BB4 C31 N7  DOUB Y N 9   
A1BB4 C31 C30 SING Y N 10  
A1BB4 N7  N8  SING Y N 11  
A1BB4 N8  C38 DOUB Y N 12  
A1BB4 C30 C29 DOUB Y N 13  
A1BB4 C38 C29 SING Y N 14  
A1BB4 C38 N9  SING N N 15  
A1BB4 C29 N6  SING N N 16  
A1BB4 N9  C39 SING N N 17  
A1BB4 C28 N6  SING N N 18  
A1BB4 C28 C27 SING N N 19  
A1BB4 N6  C40 SING N N 20  
A1BB4 C40 C39 SING N N 21  
A1BB4 C40 C41 SING N N 22  
A1BB4 C27 N5  SING N N 23  
A1BB4 N5  C41 SING N N 24  
A1BB4 N5  C26 SING N N 25  
A1BB4 C26 C42 SING N N 26  
A1BB4 C26 C25 SING N N 27  
A1BB4 C42 N4  SING N N 28  
A1BB4 C25 C24 SING N N 29  
A1BB4 N4  C24 SING N N 30  
A1BB4 N4  C23 SING N N 31  
A1BB4 C23 C21 SING N N 32  
A1BB4 C21 C22 SING N N 33  
A1BB4 C21 O4  SING N N 34  
A1BB4 O4  C20 SING N N 35  
A1BB4 C20 N10 DOUB Y N 36  
A1BB4 C20 C19 SING Y N 37  
A1BB4 C44 C43 SING N N 38  
A1BB4 N10 O6  SING Y N 39  
A1BB4 C19 C18 DOUB Y N 40  
A1BB4 O6  C18 SING Y N 41  
A1BB4 C18 C17 SING N N 42  
A1BB4 C43 C17 SING N N 43  
A1BB4 C43 C45 SING N N 44  
A1BB4 C17 C16 SING N N 45  
A1BB4 C16 O3  DOUB N N 46  
A1BB4 C16 N3  SING N N 47  
A1BB4 C15 N3  SING N N 48  
A1BB4 C15 C14 SING N N 49  
A1BB4 N3  C12 SING N N 50  
A1BB4 O2  C14 SING N N 51  
A1BB4 C14 C13 SING N N 52  
A1BB4 C12 C11 SING N N 53  
A1BB4 C12 C13 SING N N 54  
A1BB4 O1  C11 DOUB N N 55  
A1BB4 C11 N2  SING N N 56  
A1BB4 N2  C9  SING N N 57  
A1BB4 C9  C10 SING N N 58  
A1BB4 C9  C8  SING N N 59  
A1BB4 C8  C46 DOUB Y N 60  
A1BB4 C8  C7  SING Y N 61  
A1BB4 C46 C47 SING Y N 62  
A1BB4 C7  C6  DOUB Y N 63  
A1BB4 C47 C5  DOUB Y N 64  
A1BB4 C6  C5  SING Y N 65  
A1BB4 C5  C4  SING N N 66  
A1BB4 C4  S   SING Y N 67  
A1BB4 C4  C2  DOUB Y N 68  
A1BB4 S   C3  SING Y N 69  
A1BB4 C2  C1  SING N N 70  
A1BB4 C2  N1  SING Y N 71  
A1BB4 C3  N1  DOUB Y N 72  
A1BB4 C6  H1  SING N N 73  
A1BB4 C7  H2  SING N N 74  
A1BB4 C10 H3  SING N N 75  
A1BB4 C10 H4  SING N N 76  
A1BB4 C10 H5  SING N N 77  
A1BB4 C13 H6  SING N N 78  
A1BB4 C13 H7  SING N N 79  
A1BB4 C15 H8  SING N N 80  
A1BB4 C15 H9  SING N N 81  
A1BB4 C17 H10 SING N N 82  
A1BB4 C21 H11 SING N N 83  
A1BB4 C22 H12 SING N N 84  
A1BB4 C22 H13 SING N N 85  
A1BB4 C22 H14 SING N N 86  
A1BB4 C24 H15 SING N N 87  
A1BB4 C24 H16 SING N N 88  
A1BB4 C26 H17 SING N N 89  
A1BB4 C28 H18 SING N N 90  
A1BB4 C28 H19 SING N N 91  
A1BB4 C1  H20 SING N N 92  
A1BB4 C1  H21 SING N N 93  
A1BB4 C1  H22 SING N N 94  
A1BB4 C3  H23 SING N N 95  
A1BB4 C9  H24 SING N N 96  
A1BB4 N2  H25 SING N N 97  
A1BB4 C12 H26 SING N N 98  
A1BB4 C14 H27 SING N N 99  
A1BB4 O2  H28 SING N N 100 
A1BB4 C19 H29 SING N N 101 
A1BB4 C23 H30 SING N N 102 
A1BB4 C23 H31 SING N N 103 
A1BB4 C25 H33 SING N N 104 
A1BB4 C25 H34 SING N N 105 
A1BB4 C27 H36 SING N N 106 
A1BB4 C27 H37 SING N N 107 
A1BB4 C30 H38 SING N N 108 
A1BB4 C33 H39 SING N N 109 
A1BB4 C34 H40 SING N N 110 
A1BB4 C35 H41 SING N N 111 
A1BB4 C36 H42 SING N N 112 
A1BB4 O5  H43 SING N N 113 
A1BB4 N9  H44 SING N N 114 
A1BB4 C39 H45 SING N N 115 
A1BB4 C39 H46 SING N N 116 
A1BB4 C40 H47 SING N N 117 
A1BB4 C41 H48 SING N N 118 
A1BB4 C41 H49 SING N N 119 
A1BB4 C42 H50 SING N N 120 
A1BB4 C42 H51 SING N N 121 
A1BB4 C43 H52 SING N N 122 
A1BB4 C44 H53 SING N N 123 
A1BB4 C44 H54 SING N N 124 
A1BB4 C44 H55 SING N N 125 
A1BB4 C45 H56 SING N N 126 
A1BB4 C45 H57 SING N N 127 
A1BB4 C45 H58 SING N N 128 
A1BB4 C46 H59 SING N N 129 
A1BB4 C47 H60 SING N N 130 
# 
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 
A1BB4 SMILES           ACDLabs              14.52 "Oc1ccccc1c1nnc2NCC3CN(CCN3c2c1)C1CCN(C1)CC(C)Oc1cc(on1)C(C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C"                                                                                                                                                                                                                                              
A1BB4 InChI            InChI                1.06  "InChI=1S/C47H58N10O6S/c1-27(2)43(47(61)57-25-35(58)18-39(57)46(60)50-29(4)31-10-12-32(13-11-31)44-30(5)49-26-64-44)41-20-42(53-63-41)62-28(3)22-54-15-14-33(23-54)55-16-17-56-34(24-55)21-48-45-38(56)19-37(51-52-45)36-8-6-7-9-40(36)59/h6-13,19-20,26-29,33-35,39,43,58-59H,14-18,21-25H2,1-5H3,(H,48,52)(H,50,60)/t28-,29-,33+,34-,35+,39-,43+/m0/s1" 
A1BB4 InChIKey         InChI                1.06  OSRJAZPHBNGCLU-CMMQWICPSA-N                                                                                                                                                                                                                                                                                                                               
A1BB4 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(O[C@@H](C)CN5CC[C@H](C5)N6CCN7[C@@H](CNc8nnc(cc78)c9ccccc9O)C6)c4"                                                                                                                                                                                                            
A1BB4 SMILES           CACTVS               3.385 "CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2)c3scnc3C)c4onc(O[CH](C)CN5CC[CH](C5)N6CCN7[CH](CNc8nnc(cc78)c9ccccc9O)C6)c4"                                                                                                                                                                                                                       
A1BB4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)O[C@@H](C)CN5CC[C@H](C5)N6CCN7c8cc(nnc8NC[C@H]7C6)c9ccccc9O)C(C)C)O"                                                                                                                                                                                                             
A1BB4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OC(C)CN5CCC(C5)N6CCN7c8cc(nnc8NCC7C6)c9ccccc9O)C(C)C)O"                                                                                                                                                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BB4 "SYSTEMATIC NAME" ACDLabs              14.52 "(4R)-4-hydroxy-1-[(2R)-2-(3-{[(2S)-1-{(3R)-3-[(2M,6aS,11S)-2-(2-hydroxyphenyl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-8-yl]pyrrolidin-1-yl}propan-2-yl]oxy}-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide"                          
A1BB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},4~{R})-1-[(2~{R})-2-[3-[(2~{S})-1-[(3~{R})-3-[(10~{S})-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.0^{2,7}]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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 
A1BB4 "Create component" 2024-10-03 RCSB 
A1BB4 "Initial release"  2025-10-01 RCSB 
# 
