data_A1BB9
# 
_chem_comp.id                                    A1BB9 
_chem_comp.name                                  "(2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H67 N15 O5" 
_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                    2025-10-03 
_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                        922.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB9 
_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        9DTW 
_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 
A1BB9 C1  C1  C 0 1 N N R N N N -15.070 34.532 -5.452  4.475   0.708  0.277  C1  A1BB9 1   
A1BB9 C2  C2  C 0 1 N N N N N N -13.574 34.963 -5.633  3.210   1.244  0.896  C2  A1BB9 2   
A1BB9 C3  C3  C 0 1 N N N N N N -15.229 33.012 -5.710  5.469   1.853  0.075  C3  A1BB9 3   
A1BB9 O1  O1  O 0 1 N N N N N N -12.702 34.502 -4.914  2.837   0.826  1.972  O1  A1BB9 4   
A1BB9 O2  O2  O 0 1 N N N N N N -17.380 35.647 -4.116  6.100   -1.284 -0.533 O2  A1BB9 5   
A1BB9 O3  O3  O 0 1 N N N N N N -16.653 32.842 -0.699  4.450   -2.750 -0.188 O3  A1BB9 6   
A1BB9 C41 C4  C 0 1 N N S N N N -18.017 32.824 -14.534 -6.818  -0.608 -2.805 C41 A1BB9 7   
A1BB9 C42 C5  C 0 1 Y N N N N N -17.724 32.188 -15.900 -6.267  -1.990 -2.559 C42 A1BB9 8   
A1BB9 C43 C6  C 0 1 N N N N N N -19.610 33.089 -14.667 -7.334  -0.514 -4.242 C43 A1BB9 9   
A1BB9 C44 C7  C 0 1 N N N N N N -20.109 33.722 -13.227 -8.005  0.845  -4.455 C44 A1BB9 10  
A1BB9 C45 C8  C 0 1 N N N N N N -20.235 32.557 -12.126 -8.411  0.989  -5.923 C45 A1BB9 11  
A1BB9 C46 C9  C 0 1 N N N N N N -21.567 34.351 -13.458 -9.249  0.944  -3.570 C46 A1BB9 12  
A1BB9 C47 C10 C 0 1 Y N N N N N -17.072 31.986 -18.052 -6.118  -4.020 -1.834 C47 A1BB9 13  
A1BB9 C11 C11 C 0 1 N N N N N N -14.420 32.729 0.281   4.065   -4.998 0.361  C11 A1BB9 14  
A1BB9 C12 C12 C 0 1 N N N N N N -13.613 31.445 -0.215  3.030   -5.185 -0.719 C12 A1BB9 15  
A1BB9 C13 C13 C 0 1 N N N N N N -14.630 30.200 -0.246  3.687   -5.011 -2.090 C13 A1BB9 16  
A1BB9 C14 C14 C 0 1 N N N N N N -13.132 31.952 -1.708  2.432   -6.589 -0.615 C14 A1BB9 17  
A1BB9 C15 C15 C 0 1 N N N N N N -11.562 32.424 -1.756  1.382   -6.779 -1.711 C15 A1BB9 18  
A1BB9 C16 C16 C 0 1 N N N N N N -12.423 31.189 0.865   1.922   -4.144 -0.549 C16 A1BB9 19  
A1BB9 C17 C17 C 0 1 N N N N N N -15.386 33.056 -7.199  6.703   1.333  -0.666 C17 A1BB9 20  
A1BB9 C18 C18 C 0 1 Y N N N N N -16.894 33.504 -7.632  7.682   2.461  -0.865 C18 A1BB9 21  
A1BB9 C19 C19 C 0 1 Y N N N N N -16.951 34.580 -8.696  7.609   3.246  -2.001 C19 A1BB9 22  
A1BB9 C20 C20 C 0 1 Y N N N N N -18.359 34.974 -9.120  8.505   4.281  -2.186 C20 A1BB9 23  
A1BB9 C21 C21 C 0 1 Y N N N N N -19.602 34.356 -8.574  9.479   4.532  -1.231 C21 A1BB9 24  
A1BB9 C22 C22 C 0 1 Y N N N N N -19.554 33.230 -7.435  9.550   3.743  -0.092 C22 A1BB9 25  
A1BB9 C23 C23 C 0 1 Y N N N N N -18.107 32.853 -6.978  8.648   2.714  0.091  C23 A1BB9 26  
A1BB9 C24 C24 C 0 1 N N N N N N -20.729 35.952 -10.114 11.339  5.750  -0.386 C24 A1BB9 27  
A1BB9 C25 C25 C 0 1 N N N N N N -12.228 36.582 -7.067  1.264   2.709  0.856  C25 A1BB9 28  
A1BB9 C26 C26 C 0 1 N N R N N N -11.318 35.531 -7.770  0.649   3.761  -0.069 C26 A1BB9 29  
A1BB9 C27 C27 C 0 1 N N N N N N -10.370 36.190 -8.902  0.557   5.196  0.454  C27 A1BB9 30  
A1BB9 C28 C28 C 0 1 N N N N N N -11.712 35.373 -9.306  -0.706  4.345  0.328  C28 A1BB9 31  
A1BB9 C29 C29 C 0 1 N N N N N N -11.501 34.115 -10.082 -1.692  4.689  -0.793 C29 A1BB9 32  
A1BB9 C30 C30 C 0 1 N N N N N N -11.376 34.507 -11.571 -2.628  3.494  -1.005 C30 A1BB9 33  
A1BB9 C10 C31 C 0 1 N N N N N N -15.569 33.345 -0.575  4.798   -3.705 0.475  C10 A1BB9 34  
A1BB9 C31 C32 C 0 1 N N N N N N -13.014 36.573 -11.279 -2.311  2.688  1.263  C31 A1BB9 35  
A1BB9 C32 C33 C 0 1 N N N N N N -12.845 36.276 -9.742  -1.355  3.832  1.618  C32 A1BB9 36  
A1BB9 C33 C34 C 0 1 Y N N N N N -15.783 33.867 -13.600 -5.493  0.858  -1.333 C33 A1BB9 37  
A1BB9 C34 C35 C 0 1 Y N N N N N -14.124 32.165 -13.549 -5.951  0.883  0.923  C34 A1BB9 38  
A1BB9 C35 C36 C 0 1 Y N N N N N -13.573 34.391 -12.659 -4.280  2.220  0.073  C35 A1BB9 39  
A1BB9 C36 C37 C 0 1 N N N N N N -12.341 30.532 -13.799 -7.688  -0.559 1.572  C36 A1BB9 40  
A1BB9 C37 C38 C 0 1 N N N N N N -12.257 29.159 -13.149 -8.232  -1.304 2.798  C37 A1BB9 41  
A1BB9 C38 C39 C 0 1 Y N N N N N -14.248 28.703 -14.551 -8.219  0.977  3.783  C38 A1BB9 42  
A1BB9 C39 C40 C 0 1 N N N N N N -14.632 30.186 -14.740 -7.319  1.551  2.716  C39 A1BB9 43  
A1BB9 C4  C41 C 0 1 N N N N N N -14.355 36.996 -0.708  7.895   -4.866 1.711  C4  A1BB9 44  
A1BB9 C40 C42 C 0 1 Y N N N N N -14.264 26.559 -14.608 -9.476  0.706  5.514  C40 A1BB9 45  
A1BB9 C5  C43 C 0 1 N N N N N N -14.054 35.519 -1.179  6.391   -4.784 1.989  C5  A1BB9 46  
A1BB9 C6  C44 C 0 1 N N S N N N -16.570 35.193 -1.885  6.472   -2.292 1.568  C6  A1BB9 47  
A1BB9 C7  C45 C 0 1 N N N N N N -16.761 36.695 -1.357  7.976   -2.402 1.294  C7  A1BB9 48  
A1BB9 C8  C46 C 0 1 N N N N N N -15.510 37.569 -1.568  8.559   -3.549 2.122  C8  A1BB9 49  
A1BB9 C9  C47 C 0 1 N N N N N N -16.521 35.203 -3.447  5.866   -1.257 0.656  C9  A1BB9 50  
A1BB9 N1  N1  N 0 1 N N N N N N -13.583 35.941 -6.685  2.493   2.188  0.254  N1  A1BB9 51  
A1BB9 N10 N2  N 0 1 Y N N N N N -13.199 28.247 -13.811 -8.616  -0.312 3.803  N10 A1BB9 52  
A1BB9 N11 N3  N 0 1 Y N N N N N -13.163 26.850 -13.840 -9.425  -0.465 4.929  N11 A1BB9 53  
A1BB9 N12 N4  N 0 1 Y N N N N N -15.012 27.664 -15.026 -8.743  1.575  4.813  N12 A1BB9 54  
A1BB9 N13 N5  N 0 1 Y N N N N N -17.312 32.864 -16.997 -6.866  -2.946 -1.850 N13 A1BB9 55  
A1BB9 N14 N6  N 0 1 Y N N N N N -17.813 30.891 -16.245 -5.129  -2.445 -3.011 N14 A1BB9 56  
A1BB9 N15 N7  N 0 1 Y N N N N N -17.396 30.713 -17.588 -5.009  -3.766 -2.549 N15 A1BB9 57  
A1BB9 N2  N8  N 0 1 N N N N N N -15.338 34.549 -3.985  5.064   -0.299 1.163  N2  A1BB9 58  
A1BB9 N3  N9  N 0 1 N N N N N N -15.334 34.666 -1.214  5.848   -3.598 1.313  N3  A1BB9 59  
A1BB9 N4  N10 N 0 1 N N N N N N -12.600 35.238 -12.099 -3.281  3.153  0.265  N4  A1BB9 60  
A1BB9 N5  N11 N 0 1 Y N N N N N -14.954 34.824 -13.008 -4.531  1.758  -1.148 N5  A1BB9 61  
A1BB9 N6  N12 N 0 1 Y N N N N N -15.477 32.499 -13.917 -6.202  0.421  -0.298 N6  A1BB9 62  
A1BB9 N7  N13 N 0 1 Y N N N N N -13.207 32.983 -12.931 -4.989  1.783  1.108  N7  A1BB9 63  
A1BB9 N8  N14 N 0 1 N N N N N N -17.229 34.093 -14.065 -5.758  0.383  -2.601 N8  A1BB9 64  
A1BB9 N9  N15 N 0 1 N N N N N N -13.757 30.905 -13.844 -6.688  0.430  1.998  N9  A1BB9 65  
A1BB9 O4  O4  O 0 1 N N N N N N -14.247 33.297 1.396   4.299   -5.896 1.134  O4  A1BB9 66  
A1BB9 O5  O5  O 0 1 N N N N N N -20.835 34.837 -9.153  10.363  5.549  -1.411 O5  A1BB9 67  
A1BB9 H1  H1  H 0 1 N N N N N N -15.766 35.146 -6.043  4.244   0.253  -0.687 H1  A1BB9 68  
A1BB9 H3  H2  H 0 1 N N N N N N -16.118 32.598 -5.211  4.999   2.643  -0.511 H3  A1BB9 69  
A1BB9 H4  H3  H 0 1 N N N N N N -14.338 32.444 -5.404  5.769   2.250  1.045  H4  A1BB9 70  
A1BB9 H56 H4  H 0 1 N N N N N N -17.885 32.049 -13.765 -7.635  -0.414 -2.111 H56 A1BB9 71  
A1BB9 H57 H5  H 0 1 N N N N N N -19.809 33.800 -15.483 -6.501  -0.620 -4.936 H57 A1BB9 72  
A1BB9 H58 H6  H 0 1 N N N N N N -20.136 32.144 -14.868 -8.059  -1.309 -4.420 H58 A1BB9 73  
A1BB9 H59 H7  H 0 1 N N N N N N -19.403 34.496 -12.891 -7.307  1.640  -4.191 H59 A1BB9 74  
A1BB9 H60 H8  H 0 1 N N N N N N -20.568 32.989 -11.171 -9.108  0.194  -6.187 H60 A1BB9 75  
A1BB9 H62 H9  H 0 1 N N N N N N -20.967 31.810 -12.465 -8.888  1.957  -6.075 H62 A1BB9 76  
A1BB9 H61 H10 H 0 1 N N N N N N -19.256 32.075 -11.989 -7.524  0.919  -6.553 H61 A1BB9 77  
A1BB9 H63 H11 H 0 1 N N N N N N -21.934 34.784 -12.516 -8.960  0.841  -2.524 H63 A1BB9 78  
A1BB9 H65 H12 H 0 1 N N N N N N -21.510 35.137 -14.225 -9.727  1.912  -3.721 H65 A1BB9 79  
A1BB9 H64 H13 H 0 1 N N N N N N -22.258 33.563 -13.792 -9.947  0.149  -3.834 H64 A1BB9 80  
A1BB9 H67 H14 H 0 1 N N N N N N -16.707 32.242 -19.036 -6.352  -4.948 -1.333 H67 A1BB9 81  
A1BB9 H15 H15 H 0 1 N N N N N N -14.902 29.923 0.783   4.477   -5.752 -2.211 H15 A1BB9 82  
A1BB9 H17 H16 H 0 1 N N N N N N -15.537 30.481 -0.802  2.939   -5.146 -2.871 H17 A1BB9 83  
A1BB9 H16 H17 H 0 1 N N N N N N -14.147 29.344 -0.740  4.113   -4.011 -2.164 H16 A1BB9 84  
A1BB9 H19 H18 H 0 1 N N N N N N -13.762 32.802 -2.008  3.222   -7.331 -0.736 H19 A1BB9 85  
A1BB9 H18 H19 H 0 1 N N N N N N -13.270 31.124 -2.419  1.964   -6.714 0.362  H18 A1BB9 86  
A1BB9 H20 H20 H 0 1 N N N N N N -11.307 32.749 -2.776  0.592   -6.038 -1.590 H20 A1BB9 87  
A1BB9 H21 H21 H 0 1 N N N N N N -11.409 33.259 -1.056  1.850   -6.655 -2.688 H21 A1BB9 88  
A1BB9 H22 H22 H 0 1 N N N N N N -10.917 31.581 -1.468  0.956   -7.780 -1.637 H22 A1BB9 89  
A1BB9 H25 H23 H 0 1 N N N N N N -12.858 30.856 1.819   2.348   -3.144 -0.623 H25 A1BB9 90  
A1BB9 H23 H24 H 0 1 N N N N N N -11.741 30.415 0.483   1.173   -4.280 -1.330 H23 A1BB9 91  
A1BB9 H24 H25 H 0 1 N N N N N N -11.865 32.123 1.023   1.454   -4.269 0.428  H24 A1BB9 92  
A1BB9 H27 H26 H 0 1 N N N N N N -15.179 32.057 -7.609  7.173   0.544  -0.080 H27 A1BB9 93  
A1BB9 H26 H27 H 0 1 N N N N N N -14.667 33.778 -7.612  6.403   0.937  -1.636 H26 A1BB9 94  
A1BB9 H28 H28 H 0 1 N N N N N N -16.066 35.031 -9.119  6.850   3.050  -2.745 H28 A1BB9 95  
A1BB9 H29 H29 H 0 1 N N N N N N -18.465 35.750 -9.863  8.448   4.893  -3.074 H29 A1BB9 96  
A1BB9 H30 H30 H 0 1 N N N N N N -20.441 32.773 -7.021  10.308  3.937  0.653  H30 A1BB9 97  
A1BB9 H31 H31 H 0 1 N N N N N N -17.966 32.125 -6.192  8.700   2.102  0.980  H31 A1BB9 98  
A1BB9 H32 H32 H 0 1 N N N N N N -21.732 36.220 -10.477 11.979  6.590  -0.654 H32 A1BB9 99  
A1BB9 H33 H33 H 0 1 N N N N N N -20.274 36.822 -9.617  10.836  5.962  0.558  H33 A1BB9 100 
A1BB9 H34 H34 H 0 1 N N N N N N -20.101 35.645 -10.964 11.945  4.850  -0.280 H34 A1BB9 101 
A1BB9 H35 H35 H 0 1 N N N N N N -11.728 36.946 -6.157  1.495   3.164  1.820  H35 A1BB9 102 
A1BB9 H36 H36 H 0 1 N N N N N N -12.404 37.426 -7.750  0.555   1.893  1.000  H36 A1BB9 103 
A1BB9 H37 H37 H 0 1 N N N N N N -10.953 34.656 -7.213  0.846   3.624  -1.133 H37 A1BB9 104 
A1BB9 H38 H38 H 0 1 N N N N N N -9.378  35.762 -9.110  0.935   5.391  1.457  H38 A1BB9 105 
A1BB9 H39 H39 H 0 1 N N N N N N -10.331 37.283 -9.023  0.694   6.004  -0.265 H39 A1BB9 106 
A1BB9 H41 H40 H 0 1 N N N N N N -12.357 33.439 -9.942  -2.276  5.565  -0.510 H41 A1BB9 107 
A1BB9 H40 H41 H 0 1 N N N N N N -10.580 33.616 -9.746  -1.144  4.895  -1.712 H40 A1BB9 108 
A1BB9 H43 H42 H 0 1 N N N N N N -11.232 33.591 -12.163 -3.385  3.753  -1.745 H43 A1BB9 109 
A1BB9 H42 H43 H 0 1 N N N N N N -10.500 35.161 -11.689 -2.052  2.639  -1.358 H42 A1BB9 110 
A1BB9 H45 H44 H 0 1 N N N N N N -12.360 37.408 -11.571 -1.742  1.852  0.854  H45 A1BB9 111 
A1BB9 H44 H45 H 0 1 N N N N N N -14.061 36.834 -11.495 -2.839  2.364  2.160  H44 A1BB9 112 
A1BB9 H46 H46 H 0 1 N N N N N N -12.703 37.243 -9.237  -0.583  3.467  2.296  H46 A1BB9 113 
A1BB9 H47 H47 H 0 1 N N N N N N -13.781 35.815 -9.395  -1.911  4.639  2.093  H47 A1BB9 114 
A1BB9 H49 H48 H 0 1 N N N N N N -11.929 30.492 -14.818 -7.224  -1.273 0.890  H49 A1BB9 115 
A1BB9 H50 H49 H 0 1 N N N N N N -11.777 31.266 -13.204 -8.506  -0.051 1.063  H50 A1BB9 116 
A1BB9 H52 H50 H 0 1 N N N N N N -12.514 29.242 -12.083 -9.102  -1.895 2.513  H52 A1BB9 117 
A1BB9 H51 H51 H 0 1 N N N N N N -11.234 28.767 -13.250 -7.460  -1.959 3.203  H51 A1BB9 118 
A1BB9 H53 H52 H 0 1 N N N N N N -14.466 30.501 -15.781 -7.909  2.148  2.020  H53 A1BB9 119 
A1BB9 H54 H53 H 0 1 N N N N N N -15.685 30.352 -14.470 -6.552  2.173  3.177  H54 A1BB9 120 
A1BB9 H7  H54 H 0 1 N N N N N N -13.455 37.616 -0.837  8.327   -5.686 2.284  H7  A1BB9 121 
A1BB9 H6  H55 H 0 1 N N N N N N -14.649 36.993 0.352   8.059   -5.039 0.647  H6  A1BB9 122 
A1BB9 H55 H56 H 0 1 N N N N N N -14.533 25.547 -14.871 -10.023 0.933  6.417  H55 A1BB9 123 
A1BB9 H8  H57 H 0 1 N N N N N N -13.338 35.060 -0.481  5.899   -5.679 1.607  H8  A1BB9 124 
A1BB9 H9  H58 H 0 1 N N N N N N -13.616 35.548 -2.188  6.222   -4.705 3.063  H9  A1BB9 125 
A1BB9 H10 H59 H 0 1 N N N N N N -17.441 34.603 -1.564  6.310   -2.007 2.608  H10 A1BB9 126 
A1BB9 H12 H60 H 0 1 N N N N N N -17.603 37.152 -1.897  8.139   -2.598 0.234  H12 A1BB9 127 
A1BB9 H11 H61 H 0 1 N N N N N N -16.989 36.662 -0.281  8.465   -1.468 1.571  H11 A1BB9 128 
A1BB9 H14 H62 H 0 1 N N N N N N -15.223 37.555 -2.630  8.373   -3.365 3.180  H14 A1BB9 129 
A1BB9 H13 H63 H 0 1 N N N N N N -15.724 38.603 -1.259  9.633   -3.614 1.947  H13 A1BB9 130 
A1BB9 H2  H64 H 0 1 N N N N N N -14.430 36.197 -7.151  2.792   2.522  -0.606 H2  A1BB9 131 
A1BB9 H66 H65 H 0 1 N N N N N N -17.345 29.853 -18.096 -4.271  -4.375 -2.713 H66 A1BB9 132 
A1BB9 H5  H66 H 0 1 N N N N N N -14.695 34.104 -3.362  4.877   -0.277 2.115  H5  A1BB9 133 
A1BB9 H48 H67 H 0 1 N N N N N N -17.205 34.736 -14.830 -5.243  0.705  -3.358 H48 A1BB9 134 
# 
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 
A1BB9 C47 N15 SING Y N 1   
A1BB9 C47 N13 DOUB Y N 2   
A1BB9 N15 N14 SING Y N 3   
A1BB9 N13 C42 SING Y N 4   
A1BB9 N14 C42 DOUB Y N 5   
A1BB9 C42 C41 SING N N 6   
A1BB9 N12 C40 SING Y N 7   
A1BB9 N12 C38 DOUB Y N 8   
A1BB9 C39 C38 SING N N 9   
A1BB9 C39 N9  SING N N 10  
A1BB9 C43 C41 SING N N 11  
A1BB9 C43 C44 SING N N 12  
A1BB9 C40 N11 DOUB Y N 13  
A1BB9 C38 N10 SING Y N 14  
A1BB9 C41 N8  SING N N 15  
A1BB9 N8  C33 SING N N 16  
A1BB9 N6  C33 DOUB Y N 17  
A1BB9 N6  C34 SING Y N 18  
A1BB9 N9  C36 SING N N 19  
A1BB9 N9  C34 SING N N 20  
A1BB9 N11 N10 SING Y N 21  
A1BB9 N10 C37 SING N N 22  
A1BB9 C36 C37 SING N N 23  
A1BB9 C33 N5  SING Y N 24  
A1BB9 C34 N7  DOUB Y N 25  
A1BB9 C46 C44 SING N N 26  
A1BB9 C44 C45 SING N N 27  
A1BB9 N5  C35 DOUB Y N 28  
A1BB9 N7  C35 SING Y N 29  
A1BB9 C35 N4  SING N N 30  
A1BB9 N4  C30 SING N N 31  
A1BB9 N4  C31 SING N N 32  
A1BB9 C30 C29 SING N N 33  
A1BB9 C31 C32 SING N N 34  
A1BB9 C24 O5  SING N N 35  
A1BB9 C29 C28 SING N N 36  
A1BB9 C32 C28 SING N N 37  
A1BB9 C28 C27 SING N N 38  
A1BB9 C28 C26 SING N N 39  
A1BB9 O5  C21 SING N N 40  
A1BB9 C20 C19 DOUB Y N 41  
A1BB9 C20 C21 SING Y N 42  
A1BB9 C27 C26 SING N N 43  
A1BB9 C19 C18 SING Y N 44  
A1BB9 C21 C22 DOUB Y N 45  
A1BB9 C26 C25 SING N N 46  
A1BB9 C18 C17 SING N N 47  
A1BB9 C18 C23 DOUB Y N 48  
A1BB9 C22 C23 SING Y N 49  
A1BB9 C17 C3  SING N N 50  
A1BB9 C25 N1  SING N N 51  
A1BB9 N1  C2  SING N N 52  
A1BB9 C3  C1  SING N N 53  
A1BB9 C2  C1  SING N N 54  
A1BB9 C2  O1  DOUB N N 55  
A1BB9 C1  N2  SING N N 56  
A1BB9 O2  C9  DOUB N N 57  
A1BB9 N2  C9  SING N N 58  
A1BB9 C9  C6  SING N N 59  
A1BB9 C6  C7  SING N N 60  
A1BB9 C6  N3  SING N N 61  
A1BB9 C15 C14 SING N N 62  
A1BB9 C14 C12 SING N N 63  
A1BB9 C8  C7  SING N N 64  
A1BB9 C8  C4  SING N N 65  
A1BB9 N3  C5  SING N N 66  
A1BB9 N3  C10 SING N N 67  
A1BB9 C5  C4  SING N N 68  
A1BB9 O3  C10 DOUB N N 69  
A1BB9 C10 C11 SING N N 70  
A1BB9 C13 C12 SING N N 71  
A1BB9 C12 C11 SING N N 72  
A1BB9 C12 C16 SING N N 73  
A1BB9 C11 O4  DOUB N N 74  
A1BB9 C1  H1  SING N N 75  
A1BB9 C3  H3  SING N N 76  
A1BB9 C3  H4  SING N N 77  
A1BB9 C41 H56 SING N N 78  
A1BB9 C43 H57 SING N N 79  
A1BB9 C43 H58 SING N N 80  
A1BB9 C44 H59 SING N N 81  
A1BB9 C45 H60 SING N N 82  
A1BB9 C45 H62 SING N N 83  
A1BB9 C45 H61 SING N N 84  
A1BB9 C46 H63 SING N N 85  
A1BB9 C46 H65 SING N N 86  
A1BB9 C46 H64 SING N N 87  
A1BB9 C47 H67 SING N N 88  
A1BB9 C13 H15 SING N N 89  
A1BB9 C13 H17 SING N N 90  
A1BB9 C13 H16 SING N N 91  
A1BB9 C14 H19 SING N N 92  
A1BB9 C14 H18 SING N N 93  
A1BB9 C15 H20 SING N N 94  
A1BB9 C15 H21 SING N N 95  
A1BB9 C15 H22 SING N N 96  
A1BB9 C16 H25 SING N N 97  
A1BB9 C16 H23 SING N N 98  
A1BB9 C16 H24 SING N N 99  
A1BB9 C17 H27 SING N N 100 
A1BB9 C17 H26 SING N N 101 
A1BB9 C19 H28 SING N N 102 
A1BB9 C20 H29 SING N N 103 
A1BB9 C22 H30 SING N N 104 
A1BB9 C23 H31 SING N N 105 
A1BB9 C24 H32 SING N N 106 
A1BB9 C24 H33 SING N N 107 
A1BB9 C24 H34 SING N N 108 
A1BB9 C25 H35 SING N N 109 
A1BB9 C25 H36 SING N N 110 
A1BB9 C26 H37 SING N N 111 
A1BB9 C27 H38 SING N N 112 
A1BB9 C27 H39 SING N N 113 
A1BB9 C29 H41 SING N N 114 
A1BB9 C29 H40 SING N N 115 
A1BB9 C30 H43 SING N N 116 
A1BB9 C30 H42 SING N N 117 
A1BB9 C31 H45 SING N N 118 
A1BB9 C31 H44 SING N N 119 
A1BB9 C32 H46 SING N N 120 
A1BB9 C32 H47 SING N N 121 
A1BB9 C36 H49 SING N N 122 
A1BB9 C36 H50 SING N N 123 
A1BB9 C37 H52 SING N N 124 
A1BB9 C37 H51 SING N N 125 
A1BB9 C39 H53 SING N N 126 
A1BB9 C39 H54 SING N N 127 
A1BB9 C4  H7  SING N N 128 
A1BB9 C4  H6  SING N N 129 
A1BB9 C40 H55 SING N N 130 
A1BB9 C5  H8  SING N N 131 
A1BB9 C5  H9  SING N N 132 
A1BB9 C6  H10 SING N N 133 
A1BB9 C7  H12 SING N N 134 
A1BB9 C7  H11 SING N N 135 
A1BB9 C8  H14 SING N N 136 
A1BB9 C8  H13 SING N N 137 
A1BB9 N1  H2  SING N N 138 
A1BB9 N15 H66 SING N N 139 
A1BB9 N2  H5  SING N N 140 
A1BB9 N8  H48 SING N N 141 
# 
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 
A1BB9 SMILES           ACDLabs              14.52 "CC(C)(CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1ccc(OC)cc1)C(=O)NCC1CC21CCN(CC2)c1nc(nc(n1)N1Cc2ncnn2CC1)NC(CC(C)C)c1nc[NH]n1"                                                                                                                                                                                                                                                  
A1BB9 InChI            InChI                1.06  "InChI=1S/C47H67N15O5/c1-7-46(4,5)38(63)42(66)61-19-9-8-10-36(61)41(65)53-34(16-13-31-11-14-33(67-6)15-12-31)40(64)48-26-32-25-47(32)17-20-59(21-18-47)44-55-43(54-35(24-30(2)3)39-50-28-51-58-39)56-45(57-44)60-22-23-62-37(27-60)49-29-52-62/h11-12,14-15,28-30,32,34-36H,7-10,13,16-27H2,1-6H3,(H,48,64)(H,53,65)(H,50,51,58)(H,54,55,56,57)/t32-,34+,35-,36-/m0/s1" 
A1BB9 InChIKey         InChI                1.06  SCOIQHVFHXASTM-RKKBZCJMSA-N                                                                                                                                                                                                                                                                                                                                             
A1BB9 SMILES_CANONICAL CACTVS               3.385 "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(N[C@@H](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7"                                                                                                                                                                                                                                
A1BB9 SMILES           CACTVS               3.385 "CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)N[CH](CCc2ccc(OC)cc2)C(=O)NC[CH]3CC34CCN(CC4)c5nc(N[CH](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7"                                                                                                                                                                                                                                      
A1BB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(cc2)OC)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)N[C@@H](CC(C)C)c8nc[nH]n8"                                                                                                                                                                                                                              
A1BB9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc(cc2)OC)C(=O)NCC3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)NC(CC(C)C)c8nc[nH]n8"                                                                                                                                                                                                                                                
# 
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 
A1BB9 "SYSTEMATIC NAME" ACDLabs              14.52 "(2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide"                                     
A1BB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[(2~{R})-1-[[(2~{R})-6-[4-(6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-6-[[(1~{S})-3-methyl-1-(1~{H}-1,2,4-triazol-3-yl)butyl]amino]-1,3,5-triazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methylamino]-4-(4-methoxyphenyl)-1-oxidanylidene-butan-2-yl]-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidine-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 
A1BB9 "Create component" 2024-10-03 RCSB 
A1BB9 "Initial release"  2025-10-08 RCSB 
# 
