data_A1BB8
# 
_chem_comp.id                                    A1BB8 
_chem_comp.name                                  "4-[4-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-6-({1-[(2R)-2-{[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]amino}-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl}amino)-1,3,5-triazin-2-yl]-N-ethylpiperazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H69 N13 O6" 
_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                        912.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB8 
_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        9DU1 
_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 
A1BB8 C1  C1  C 0 1 N N N N N N -8.478  32.514 32.708 8.696   6.665  -0.316 C1  A1BB8 1   
A1BB8 C2  C2  C 0 1 N N N N N N -9.253  33.551 33.684 7.179   6.489  -0.228 C2  A1BB8 2   
A1BB8 C3  C3  C 0 1 N N N N N N -10.679 31.712 34.859 5.588   4.744  0.374  C3  A1BB8 3   
A1BB8 O1  O1  O 0 1 N N N N N N -9.686  31.300 35.490 4.687   5.493  0.052  O1  A1BB8 4   
A1BB8 O2  O2  O 0 1 N N N N N N -15.199 22.112 39.677 -3.394  -0.092 -3.425 O2  A1BB8 5   
A1BB8 O3  O3  O 0 1 N N N N N N -12.224 14.524 35.226 -4.014  8.157  0.861  O3  A1BB8 6   
A1BB8 C41 C4  C 0 1 N N N N N N -17.748 34.247 31.262 10.319  -0.818 -0.924 C41 A1BB8 7   
A1BB8 C42 C5  C 0 1 Y N N N N N -17.199 31.764 30.564 8.468   -1.872 0.402  C42 A1BB8 8   
A1BB8 C43 C6  C 0 1 N N N N N N -19.304 27.729 30.964 5.511   -5.078 0.142  C43 A1BB8 9   
A1BB8 C44 C7  C 0 1 N N N N N N -19.977 27.432 29.538 6.613   -5.713 -0.709 C44 A1BB8 10  
A1BB8 C45 C8  C 0 1 N N N N N N -19.577 26.213 30.511 6.333   -6.242 0.699  C45 A1BB8 11  
A1BB8 C46 C9  C 0 1 N N N N N N -12.595 28.680 34.973 6.023   1.227  0.518  C46 A1BB8 12  
A1BB8 C47 C10 C 0 1 N N N N N N -12.247 29.907 35.936 6.377   2.565  1.177  C47 A1BB8 13  
A1BB8 C11 C11 C 0 1 N N N N N N -14.847 21.526 38.637 -2.877  0.201  -2.368 C11 A1BB8 14  
A1BB8 C12 C12 C 0 1 N N R N N N -14.929 19.959 38.738 -3.733  0.633  -1.205 C12 A1BB8 15  
A1BB8 C13 C13 C 0 1 N N N N N N -13.721 19.465 39.679 -3.629  2.150  -1.031 C13 A1BB8 16  
A1BB8 C14 C14 C 0 1 N N N N N N -12.304 19.622 38.875 -4.398  2.574  0.221  C14 A1BB8 17  
A1BB8 C15 C15 C 0 1 Y N N N N N -12.273 18.337 37.881 -4.296  4.068  0.393  C15 A1BB8 18  
A1BB8 C16 C16 C 0 1 Y N N N N N -12.171 16.890 38.560 -5.240  4.895  -0.187 C16 A1BB8 19  
A1BB8 C17 C17 C 0 1 Y N N N N N -12.136 15.584 37.636 -5.148  6.265  -0.031 C17 A1BB8 20  
A1BB8 C18 C18 C 0 1 Y N N N N N -12.245 15.742 36.042 -4.107  6.810  0.707  C18 A1BB8 21  
A1BB8 C19 C19 C 0 1 N N N N N N -12.166 14.802 33.786 -2.917  8.647  1.634  C19 A1BB8 22  
A1BB8 C20 C20 C 0 1 Y N N N N N -12.376 17.197 35.361 -3.161  5.977  1.287  C20 A1BB8 23  
A1BB8 C21 C21 C 0 1 Y N N N N N -12.403 18.510 36.286 -3.261  4.608  1.133  C21 A1BB8 24  
A1BB8 C22 C22 C 0 1 N N N N N N -16.940 18.435 39.611 -5.975  0.076  -0.431 C22 A1BB8 25  
A1BB8 C23 C23 C 0 1 N N S N N N -18.185 18.283 40.602 -7.410  -0.301 -0.695 C23 A1BB8 26  
A1BB8 C24 C24 C 0 1 N N N N N N -19.530 18.096 39.780 -8.340  0.664  0.046  C24 A1BB8 27  
A1BB8 C25 C25 C 0 1 N N N N N N -20.036 19.377 39.049 -9.788  0.194  -0.112 C25 A1BB8 28  
A1BB8 C26 C26 C 0 1 N N N N N N -20.195 20.587 40.007 -9.944  -1.198 0.506  C26 A1BB8 29  
A1BB8 C27 C27 C 0 1 N N N N N N -18.929 20.837 40.946 -9.032  -2.184 -0.230 C27 A1BB8 30  
A1BB8 C28 C28 C 0 1 N N N N N N -17.734 19.455 42.989 -6.644  -2.425 0.252  C28 A1BB8 31  
A1BB8 C29 C29 C 0 1 N N N N N N -17.906 20.776 43.911 -6.883  -3.854 0.601  C29 A1BB8 32  
A1BB8 C30 C30 C 0 1 N N N N N N -16.643 21.694 44.317 -5.797  -4.660 1.266  C30 A1BB8 33  
A1BB8 C10 C31 C 0 1 N N N N N N -14.385 23.998 37.563 -0.905  0.384  -0.930 C10 A1BB8 34  
A1BB8 C31 C32 C 0 1 N N N N N N -17.207 23.179 44.689 -4.566  -4.702 0.358  C31 A1BB8 35  
A1BB8 C32 C33 C 0 1 N N N N N N -15.555 21.725 43.091 -5.424  -4.010 2.600  C32 A1BB8 36  
A1BB8 C33 C34 C 0 1 N N N N N N -16.039 20.983 45.651 -6.297  -6.084 1.514  C33 A1BB8 37  
A1BB8 C34 C35 C 0 1 N N N N N N -14.440 20.824 45.485 -5.193  -6.901 2.189  C34 A1BB8 38  
A1BB8 C35 C36 C 0 1 N N N N N N -13.896 22.036 35.970 -0.683  -0.173 -3.386 C35 A1BB8 39  
A1BB8 C36 C37 C 0 1 N N N N N N -14.299 23.215 34.947 0.224   -1.353 -3.022 C36 A1BB8 40  
A1BB8 C37 C38 C 0 1 Y N N N N N -16.883 27.744 31.986 4.921   -2.698 0.384  C37 A1BB8 41  
A1BB8 C38 C39 C 0 1 N N N N N N -17.341 29.149 29.749 6.916   -3.522 1.572  C38 A1BB8 42  
A1BB8 C39 C40 C 0 1 Y N N N N N -17.955 30.609 30.127 8.113   -3.132 0.743  C39 A1BB8 43  
A1BB8 C4  C41 C 0 1 N N N N N N -13.206 31.522 34.310 3.917   3.131  1.161  C4  A1BB8 44  
A1BB8 C40 C42 C 0 1 Y N N N N N -19.352 30.971 30.100 9.053   -4.009 0.191  C40 A1BB8 45  
A1BB8 C5  C43 C 0 1 N N N N N N -13.530 30.423 33.197 3.659   1.771  0.503  C5  A1BB8 46  
A1BB8 C6  C44 C 0 1 Y N N N N N -14.836 28.110 33.547 4.390   -0.461 0.507  C6  A1BB8 47  
A1BB8 C7  C45 C 0 1 Y N N N N N -16.198 25.891 33.765 3.020   -1.907 -0.648 C7  A1BB8 48  
A1BB8 C8  C46 C 0 1 N N N N N N -15.695 23.755 35.459 0.995   -1.021 -1.738 C8  A1BB8 49  
A1BB8 C9  C47 C 0 1 N N N N N N -15.449 24.744 36.617 0.007   -0.799 -0.591 C9  A1BB8 50  
A1BB8 N1  N1  N 0 1 N N N N N N -10.620 32.892 33.890 6.871   5.129  0.222  N1  A1BB8 51  
A1BB8 N10 N2  N 0 1 N N N N N N -17.833 28.207 30.882 5.765   -3.745 0.693  N10 A1BB8 52  
A1BB8 N11 N3  N 0 1 Y N N N N N -19.456 32.317 30.502 9.940   -3.301 -0.458 N11 A1BB8 53  
A1BB8 N12 N4  N 0 1 Y N N N N N -18.105 32.817 30.791 9.593   -1.949 -0.340 N12 A1BB8 54  
A1BB8 N13 N5  N 0 1 Y N N N N N -15.745 28.625 32.437 5.201   -1.470 0.809  N13 A1BB8 55  
A1BB8 N2  N6  N 0 1 N N N N N N -12.020 31.060 35.051 5.305   3.529  0.883  N2  A1BB8 56  
A1BB8 N3  N7  N 0 1 N N N N N N -13.715 29.047 33.938 4.680   0.814  0.949  N3  A1BB8 57  
A1BB8 N4  N8  N 0 1 Y N N N N N -15.035 26.759 34.232 3.300   -0.679 -0.222 N4  A1BB8 58  
A1BB8 N5  N9  N 0 1 N N N N N N -16.525 24.496 34.333 1.888   -2.134 -1.404 N5  A1BB8 59  
A1BB8 N6  N10 N 0 1 N N N N N N -14.403 22.414 37.422 -1.538  0.140  -2.233 N6  A1BB8 60  
A1BB8 N7  N11 N 0 1 N N N N N N -16.138 19.770 39.648 -5.128  0.266  -1.462 N7  A1BB8 61  
A1BB8 N8  N12 N 0 1 N N N N N N -18.252 19.531 41.552 -7.658  -1.665 -0.208 N8  A1BB8 62  
A1BB8 N9  N13 N 0 1 Y N N N N N -17.104 26.389 32.648 3.830   -2.916 -0.345 N9  A1BB8 63  
A1BB8 O4  O4  O 0 1 N N N N N N -16.624 17.511 38.849 -5.583  0.210  0.709  O4  A1BB8 64  
A1BB8 O5  O5  O 0 1 N N N N N N -17.237 18.403 43.422 -5.537  -1.946 0.381  O5  A1BB8 65  
A1BB8 O6  O6  O 0 1 N N N N N N -19.046 21.067 44.336 -7.948  -4.367 0.352  O6  A1BB8 66  
A1BB8 H1  H1  H 0 1 N N N N N N -7.469  32.896 32.493 9.139   6.498  0.666  H1  A1BB8 67  
A1BB8 H2  H2  H 0 1 N N N N N N -8.401  31.534 33.202 9.105   5.946  -1.026 H2  A1BB8 68  
A1BB8 H3  H3  H 0 1 N N N N N N -9.038  32.408 31.767 8.926   7.677  -0.651 H3  A1BB8 69  
A1BB8 H4  H4  H 0 1 N N N N N N -8.722  33.663 34.641 6.771   7.208  0.482  H4  A1BB8 70  
A1BB8 H5  H5  H 0 1 N N N N N N -9.359  34.536 33.206 6.736   6.655  -1.210 H5  A1BB8 71  
A1BB8 H6  H6  H 0 1 N N N N N N -18.667 34.845 31.351 11.067  -0.463 -0.215 H6  A1BB8 72  
A1BB8 H7  H7  H 0 1 N N N N N N -17.248 34.196 32.240 10.812  -1.138 -1.842 H7  A1BB8 73  
A1BB8 H8  H8  H 0 1 N N N N N N -17.075 34.717 30.530 9.619   -0.014 -1.148 H8  A1BB8 74  
A1BB8 H9  H9  H 0 1 N N N N N N -16.128 31.810 30.693 7.943   -0.968 0.671  H9  A1BB8 75  
A1BB8 H10 H10 H 0 1 N N N N N N -19.949 28.146 31.752 4.478   -5.281 -0.140 H10 A1BB8 76  
A1BB8 H11 H11 H 0 1 N N N N N N -19.407 27.608 28.613 6.305   -6.334 -1.550 H11 A1BB8 77  
A1BB8 H12 H12 H 0 1 N N N N N N -21.036 27.676 29.368 7.527   -5.139 -0.858 H12 A1BB8 78  
A1BB8 H13 H13 H 0 1 N N N N N N -20.363 25.624 31.006 7.063   -6.015 1.476  H13 A1BB8 79  
A1BB8 H14 H14 H 0 1 N N N N N N -18.734 25.556 30.252 5.841   -7.211 0.785  H14 A1BB8 80  
A1BB8 H15 H15 H 0 1 N N N N N N -12.940 27.834 35.586 6.038   1.340  -0.566 H15 A1BB8 81  
A1BB8 H16 H16 H 0 1 N N N N N N -11.686 28.389 34.425 6.749   0.472  0.816  H16 A1BB8 82  
A1BB8 H17 H17 H 0 1 N N N N N N -13.086 30.108 36.619 6.464   2.431  2.255  H17 A1BB8 83  
A1BB8 H18 H18 H 0 1 N N N N N N -11.341 29.689 36.521 7.322   2.931  0.776  H18 A1BB8 84  
A1BB8 H19 H19 H 0 1 N N N N N N -14.982 19.440 37.769 -3.388  0.139  -0.297 H19 A1BB8 85  
A1BB8 H20 H20 H 0 1 N N N N N N -13.694 20.077 40.593 -2.581  2.432  -0.927 H20 A1BB8 86  
A1BB8 H21 H21 H 0 1 N N N N N N -13.874 18.410 39.949 -4.053  2.646  -1.904 H21 A1BB8 87  
A1BB8 H22 H22 H 0 1 N N N N N N -11.454 19.598 39.572 -5.446  2.291  0.117  H22 A1BB8 88  
A1BB8 H23 H23 H 0 1 N N N N N N -12.281 20.561 38.302 -3.974  2.078  1.094  H23 A1BB8 89  
A1BB8 H24 H24 H 0 1 N N N N N N -12.126 16.796 39.635 -6.049  4.471  -0.762 H24 A1BB8 90  
A1BB8 H25 H25 H 0 1 N N N N N N -12.040 14.605 38.081 -5.885  6.911  -0.484 H25 A1BB8 91  
A1BB8 H26 H26 H 0 1 N N N N N N -12.153 13.853 33.229 -2.973  8.240  2.644  H26 A1BB8 92  
A1BB8 H27 H27 H 0 1 N N N N N N -13.048 15.388 33.490 -1.979  8.340  1.170  H27 A1BB8 93  
A1BB8 H28 H28 H 0 1 N N N N N N -11.253 15.373 33.559 -2.961  9.735  1.678  H28 A1BB8 94  
A1BB8 H29 H29 H 0 1 N N N N N N -12.445 17.289 34.287 -2.350  6.399  1.862  H29 A1BB8 95  
A1BB8 H30 H30 H 0 1 N N N N N N -12.506 19.491 35.846 -2.525  3.959  1.585  H30 A1BB8 96  
A1BB8 H31 H31 H 0 1 N N N N N N -18.027 17.384 41.216 -7.609  -0.254 -1.766 H31 A1BB8 97  
A1BB8 H32 H32 H 0 1 N N N N N N -20.314 17.769 40.478 -8.077  0.683  1.104  H32 A1BB8 98  
A1BB8 H33 H33 H 0 1 N N N N N N -19.363 17.315 39.024 -8.234  1.665  -0.373 H33 A1BB8 99  
A1BB8 H34 H34 H 0 1 N N N N N N -19.314 19.643 38.263 -10.454 0.893  0.394  H34 A1BB8 100 
A1BB8 H35 H35 H 0 1 N N N N N N -21.012 19.159 38.592 -10.043 0.152  -1.171 H35 A1BB8 101 
A1BB8 H36 H36 H 0 1 N N N N N N -20.361 21.490 39.401 -9.666  -1.161 1.559  H36 A1BB8 102 
A1BB8 H37 H37 H 0 1 N N N N N N -21.072 20.409 40.647 -10.981 -1.522 0.414  H37 A1BB8 103 
A1BB8 H38 H38 H 0 1 N N N N N N -18.169 21.368 40.354 -9.065  -3.153 0.268  H38 A1BB8 104 
A1BB8 H39 H39 H 0 1 N N N N N N -19.250 21.472 41.785 -9.366  -2.290 -1.263 H39 A1BB8 105 
A1BB8 H40 H40 H 0 1 N N N N N N -13.378 24.358 37.304 -1.673  0.485  -0.163 H40 A1BB8 106 
A1BB8 H41 H41 H 0 1 N N N N N N -14.609 24.256 38.609 -0.314  1.299  -0.976 H41 A1BB8 107 
A1BB8 H42 H42 H 0 1 N N N N N N -17.930 23.101 45.514 -4.210  -3.687 0.181  H42 A1BB8 108 
A1BB8 H43 H43 H 0 1 N N N N N N -16.370 23.823 44.995 -3.780  -5.284 0.838  H43 A1BB8 109 
A1BB8 H44 H44 H 0 1 N N N N N N -17.701 23.615 43.808 -4.831  -5.165 -0.593 H44 A1BB8 110 
A1BB8 H45 H45 H 0 1 N N N N N N -14.698 22.353 43.376 -6.301  -3.980 3.247  H45 A1BB8 111 
A1BB8 H46 H46 H 0 1 N N N N N N -15.207 20.702 42.884 -4.638  -4.592 3.081  H46 A1BB8 112 
A1BB8 H47 H47 H 0 1 N N N N N N -16.030 22.141 42.190 -5.068  -2.995 2.423  H47 A1BB8 113 
A1BB8 H48 H48 H 0 1 N N N N N N -16.258 21.605 46.532 -7.173  -6.054 2.161  H48 A1BB8 114 
A1BB8 H49 H49 H 0 1 N N N N N N -16.497 19.991 45.779 -6.562  -6.547 0.564  H49 A1BB8 115 
A1BB8 H50 H50 H 0 1 N N N N N N -14.024 20.344 46.383 -4.927  -6.439 3.139  H50 A1BB8 116 
A1BB8 H51 H51 H 0 1 N N N N N N -14.223 20.203 44.603 -5.549  -7.916 2.366  H51 A1BB8 117 
A1BB8 H52 H52 H 0 1 N N N N N N -13.984 21.817 45.355 -4.316  -6.932 1.542  H52 A1BB8 118 
A1BB8 H53 H53 H 0 1 N N N N N N -14.365 21.094 35.650 -0.071  0.695  -3.634 H53 A1BB8 119 
A1BB8 H54 H54 H 0 1 N N N N N N -12.803 21.916 35.981 -1.305  -0.438 -4.241 H54 A1BB8 120 
A1BB8 H55 H55 H 0 1 N N N N N N -14.390 22.822 33.924 -0.384  -2.243 -2.862 H55 A1BB8 121 
A1BB8 H56 H56 H 0 1 N N N N N N -13.546 24.016 34.967 0.929   -1.534 -3.833 H56 A1BB8 122 
A1BB8 H57 H57 H 0 1 N N N N N N -17.718 28.811 28.773 7.136   -4.438 2.120  H57 A1BB8 123 
A1BB8 H58 H58 H 0 1 N N N N N N -16.242 29.185 29.725 6.686   -2.723 2.276  H58 A1BB8 124 
A1BB8 H59 H59 H 0 1 N N N N N N -12.998 32.491 33.833 3.234   3.873  0.748  H59 A1BB8 125 
A1BB8 H60 H60 H 0 1 N N N N N N -14.060 31.627 34.995 3.766   3.055  2.238  H60 A1BB8 126 
A1BB8 H61 H61 H 0 1 N N N N N N -20.171 30.325 29.821 9.047   -5.085 0.286  H61 A1BB8 127 
A1BB8 H62 H62 H 0 1 N N N N N N -12.698 30.356 32.481 2.672   1.410  0.790  H62 A1BB8 128 
A1BB8 H63 H63 H 0 1 N N N N N N -14.454 30.690 32.662 3.708   1.876  -0.581 H63 A1BB8 129 
A1BB8 H64 H64 H 0 1 N N N N N N -16.286 22.905 35.830 1.584   -0.117 -1.891 H64 A1BB8 130 
A1BB8 H65 H65 H 0 1 N N N N N N -15.036 25.691 36.239 0.555   -0.586 0.326  H65 A1BB8 131 
A1BB8 H66 H66 H 0 1 N N N N N N -16.383 24.943 37.163 -0.598  -1.696 -0.453 H66 A1BB8 132 
A1BB8 H67 H67 H 0 1 N N N N N N -11.436 33.219 33.413 7.590   4.506  0.411  H67 A1BB8 133 
A1BB8 H68 H68 H 0 1 N N N N N N -17.456 24.566 34.691 1.684   -3.030 -1.715 H68 A1BB8 134 
A1BB8 H69 H69 H 0 1 N N N N N N -16.416 20.503 40.269 -5.441  0.160  -2.374 H69 A1BB8 135 
# 
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 
A1BB8 C44 C45 SING N N 1   
A1BB8 C44 C43 SING N N 2   
A1BB8 C38 C39 SING N N 3   
A1BB8 C38 N10 SING N N 4   
A1BB8 C40 C39 SING Y N 5   
A1BB8 C40 N11 DOUB Y N 6   
A1BB8 C39 C42 DOUB Y N 7   
A1BB8 N11 N12 SING Y N 8   
A1BB8 C45 C43 SING N N 9   
A1BB8 C42 N12 SING Y N 10  
A1BB8 N12 C41 SING N N 11  
A1BB8 N10 C43 SING N N 12  
A1BB8 N10 C37 SING N N 13  
A1BB8 C37 N13 DOUB Y N 14  
A1BB8 C37 N9  SING Y N 15  
A1BB8 N13 C6  SING Y N 16  
A1BB8 N9  C7  DOUB Y N 17  
A1BB8 C1  C2  SING N N 18  
A1BB8 C5  N3  SING N N 19  
A1BB8 C5  C4  SING N N 20  
A1BB8 C6  N3  SING N N 21  
A1BB8 C6  N4  DOUB Y N 22  
A1BB8 C2  N1  SING N N 23  
A1BB8 C7  N4  SING Y N 24  
A1BB8 C7  N5  SING N N 25  
A1BB8 C19 O3  SING N N 26  
A1BB8 N1  C3  SING N N 27  
A1BB8 N3  C46 SING N N 28  
A1BB8 C4  N2  SING N N 29  
A1BB8 N5  C8  SING N N 30  
A1BB8 C3  N2  SING N N 31  
A1BB8 C3  O1  DOUB N N 32  
A1BB8 C36 C8  SING N N 33  
A1BB8 C36 C35 SING N N 34  
A1BB8 C46 C47 SING N N 35  
A1BB8 N2  C47 SING N N 36  
A1BB8 O3  C18 SING N N 37  
A1BB8 C20 C18 DOUB Y N 38  
A1BB8 C20 C21 SING Y N 39  
A1BB8 C8  C9  SING N N 40  
A1BB8 C35 N6  SING N N 41  
A1BB8 C18 C17 SING Y N 42  
A1BB8 C21 C15 DOUB Y N 43  
A1BB8 C9  C10 SING N N 44  
A1BB8 N6  C10 SING N N 45  
A1BB8 N6  C11 SING N N 46  
A1BB8 C17 C16 DOUB Y N 47  
A1BB8 C15 C16 SING Y N 48  
A1BB8 C15 C14 SING N N 49  
A1BB8 C11 C12 SING N N 50  
A1BB8 C11 O2  DOUB N N 51  
A1BB8 C12 N7  SING N N 52  
A1BB8 C12 C13 SING N N 53  
A1BB8 O4  C22 DOUB N N 54  
A1BB8 C14 C13 SING N N 55  
A1BB8 C25 C24 SING N N 56  
A1BB8 C25 C26 SING N N 57  
A1BB8 C22 N7  SING N N 58  
A1BB8 C22 C23 SING N N 59  
A1BB8 C24 C23 SING N N 60  
A1BB8 C26 C27 SING N N 61  
A1BB8 C23 N8  SING N N 62  
A1BB8 C27 N8  SING N N 63  
A1BB8 N8  C28 SING N N 64  
A1BB8 C28 O5  DOUB N N 65  
A1BB8 C28 C29 SING N N 66  
A1BB8 C32 C30 SING N N 67  
A1BB8 C29 C30 SING N N 68  
A1BB8 C29 O6  DOUB N N 69  
A1BB8 C30 C31 SING N N 70  
A1BB8 C30 C33 SING N N 71  
A1BB8 C34 C33 SING N N 72  
A1BB8 C1  H1  SING N N 73  
A1BB8 C1  H2  SING N N 74  
A1BB8 C1  H3  SING N N 75  
A1BB8 C2  H4  SING N N 76  
A1BB8 C2  H5  SING N N 77  
A1BB8 C41 H6  SING N N 78  
A1BB8 C41 H7  SING N N 79  
A1BB8 C41 H8  SING N N 80  
A1BB8 C42 H9  SING N N 81  
A1BB8 C43 H10 SING N N 82  
A1BB8 C44 H11 SING N N 83  
A1BB8 C44 H12 SING N N 84  
A1BB8 C45 H13 SING N N 85  
A1BB8 C45 H14 SING N N 86  
A1BB8 C46 H15 SING N N 87  
A1BB8 C46 H16 SING N N 88  
A1BB8 C47 H17 SING N N 89  
A1BB8 C47 H18 SING N N 90  
A1BB8 C12 H19 SING N N 91  
A1BB8 C13 H20 SING N N 92  
A1BB8 C13 H21 SING N N 93  
A1BB8 C14 H22 SING N N 94  
A1BB8 C14 H23 SING N N 95  
A1BB8 C16 H24 SING N N 96  
A1BB8 C17 H25 SING N N 97  
A1BB8 C19 H26 SING N N 98  
A1BB8 C19 H27 SING N N 99  
A1BB8 C19 H28 SING N N 100 
A1BB8 C20 H29 SING N N 101 
A1BB8 C21 H30 SING N N 102 
A1BB8 C23 H31 SING N N 103 
A1BB8 C24 H32 SING N N 104 
A1BB8 C24 H33 SING N N 105 
A1BB8 C25 H34 SING N N 106 
A1BB8 C25 H35 SING N N 107 
A1BB8 C26 H36 SING N N 108 
A1BB8 C26 H37 SING N N 109 
A1BB8 C27 H38 SING N N 110 
A1BB8 C27 H39 SING N N 111 
A1BB8 C10 H40 SING N N 112 
A1BB8 C10 H41 SING N N 113 
A1BB8 C31 H42 SING N N 114 
A1BB8 C31 H43 SING N N 115 
A1BB8 C31 H44 SING N N 116 
A1BB8 C32 H45 SING N N 117 
A1BB8 C32 H46 SING N N 118 
A1BB8 C32 H47 SING N N 119 
A1BB8 C33 H48 SING N N 120 
A1BB8 C33 H49 SING N N 121 
A1BB8 C34 H50 SING N N 122 
A1BB8 C34 H51 SING N N 123 
A1BB8 C34 H52 SING N N 124 
A1BB8 C35 H53 SING N N 125 
A1BB8 C35 H54 SING N N 126 
A1BB8 C36 H55 SING N N 127 
A1BB8 C36 H56 SING N N 128 
A1BB8 C38 H57 SING N N 129 
A1BB8 C38 H58 SING N N 130 
A1BB8 C4  H59 SING N N 131 
A1BB8 C4  H60 SING N N 132 
A1BB8 C40 H61 SING N N 133 
A1BB8 C5  H62 SING N N 134 
A1BB8 C5  H63 SING N N 135 
A1BB8 C8  H64 SING N N 136 
A1BB8 C9  H65 SING N N 137 
A1BB8 C9  H66 SING N N 138 
A1BB8 N1  H67 SING N N 139 
A1BB8 N5  H68 SING N N 140 
A1BB8 N7  H69 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 
A1BB8 SMILES           ACDLabs              14.52 "CC(C)(CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1ccc(OC)cc1)C(=O)N1CCC(CC1)Nc1nc(nc(n1)N1CCN(CC1)C(=O)NCC)N(Cc1cn(C)nc1)C1CC1"                                                                                                                                                                                                                                  
A1BB8 InChI            InChI                1.06  "InChI=1S/C47H69N13O6/c1-7-47(3,4)39(61)42(64)59-22-10-9-11-38(59)40(62)51-37(19-14-32-12-17-36(66-6)18-13-32)41(63)56-23-20-34(21-24-56)50-43-52-44(57-25-27-58(28-26-57)46(65)48-8-2)54-45(53-43)60(35-15-16-35)31-33-29-49-55(5)30-33/h12-13,17-18,29-30,34-35,37-38H,7-11,14-16,19-28,31H2,1-6H3,(H,48,65)(H,51,62)(H,50,52,53,54)/t37-,38+/m1/s1" 
A1BB8 InChIKey         InChI                1.06  ADQZIARRQDOKQN-AMAPPZPBSA-N                                                                                                                                                                                                                                                                                                                            
A1BB8 SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O)[C@@H](CCc4ccc(OC)cc4)NC(=O)[C@@H]5CCCCN5C(=O)C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c6)C7CC7"                                                                                                                                                                                                                        
A1BB8 SMILES           CACTVS               3.385 "CCNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O)[CH](CCc4ccc(OC)cc4)NC(=O)[CH]5CCCCN5C(=O)C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c6)C7CC7"                                                                                                                                                                                                                            
A1BB8 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)N3CCC(CC3)Nc4nc(nc(n4)N(Cc5cnn(c5)C)C6CC6)N7CCN(CC7)C(=O)NCC"                                                                                                                                                                                                                          
A1BB8 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc(cc2)OC)C(=O)N3CCC(CC3)Nc4nc(nc(n4)N(Cc5cnn(c5)C)C6CC6)N7CCN(CC7)C(=O)NCC"                                                                                                                                                                                                                                  
# 
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 
A1BB8 "SYSTEMATIC NAME" ACDLabs              14.52 "4-[4-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-6-({1-[(2R)-2-{[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]amino}-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl}amino)-1,3,5-triazin-2-yl]-N-ethylpiperazine-1-carboxamide"                    
A1BB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-[cyclopropyl-[(1-methylpyrazol-4-yl)methyl]amino]-6-[[1-[(2~{R})-2-[[(2~{S})-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidin-2-yl]carbonylamino]-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]-~{N}-ethyl-piperazine-1-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 
A1BB8 "Create component" 2024-10-03 RCSB 
A1BB8 "Initial release"  2025-10-08 RCSB 
# 
