data_A1BUC
# 
_chem_comp.id                                    A1BUC 
_chem_comp.name                                  "1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6M)-7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C56 H68 Cl F2 N15 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-23 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        1136.685 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BUC 
_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        9MZA 
_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 
A1BUC C1  C1  C  0 1 N N N N N N -23.453 22.251 -46.983 -7.609  -4.557 3.671  C1  A1BUC 1   
A1BUC C2  C2  C  0 1 Y N N N N N -23.923 22.775 -44.587 -8.826  -3.089 2.118  C2  A1BUC 2   
A1BUC C3  C3  C  0 1 Y N N N N N -24.933 23.677 -44.943 -9.674  -2.722 3.166  C3  A1BUC 3   
A1BUC C4  C4  C  0 1 N N N N N N -26.194 24.761 -46.655 -10.464 -2.921 5.400  C4  A1BUC 4   
A1BUC C5  C5  C  0 1 Y N N N N N -25.654 24.334 -43.978 -10.694 -1.818 2.944  C5  A1BUC 5   
A1BUC C6  C6  C  0 1 Y N N N N N -25.406 24.115 -42.638 -10.886 -1.264 1.680  C6  A1BUC 6   
A1BUC C7  C7  C  0 1 Y N N N N N -26.091 26.226 -41.507 -11.736 0.731  0.621  C7  A1BUC 7   
A1BUC C8  C8  C  0 1 Y N N N N N -26.666 26.869 -40.403 -12.798 1.585  0.314  C8  A1BUC 8   
A1BUC N9  N1  N  0 1 N N N N N N -24.939 46.348 -46.108 11.895  1.656  2.620  N9  A1BUC 9   
A1BUC N1  N2  N  0 1 N N N N N N -23.198 22.079 -45.550 -7.800  -3.989 2.334  N1  A1BUC 10  
A1BUC O1  O1  O  0 1 N N N N N N -25.161 23.847 -46.280 -9.497  -3.257 4.403  O1  A1BUC 11  
A1BUC N2  N3  N  0 1 N N N N N N -26.122 24.863 -41.681 -11.924 -0.349 1.470  N2  A1BUC 12  
A1BUC CL1 CL1 CL 0 0 N N N N N N -27.518 26.020 -39.162 -14.374 1.322  0.993  CL1 A1BUC 13  
A1BUC C9  C9  C  0 1 Y N N N N N -26.582 28.237 -40.317 -12.565 2.645  -0.541 C9  A1BUC 14  
A1BUC N3  N4  N  0 1 Y N N N N N -25.963 28.962 -41.245 -11.350 2.819  -1.042 N3  A1BUC 15  
A1BUC C10 C10 C  0 1 Y N N N N N -25.403 28.293 -42.268 -10.362 1.992  -0.734 C10 A1BUC 16  
A1BUC N4  N5  N  0 1 N N N N N N -24.757 29.053 -43.179 -9.107  2.209  -1.278 N4  A1BUC 17  
A1BUC C11 C11 C  0 1 N N N N N N -24.409 28.555 -44.518 -9.104  3.399  -2.137 C11 A1BUC 18  
A1BUC C12 C12 C  0 1 N N N N N N -25.566 28.718 -45.476 -7.747  3.524  -2.833 C12 A1BUC 19  
A1BUC C13 C13 C  0 1 N N N N N N -26.527 29.810 -44.994 -6.644  3.632  -1.776 C13 A1BUC 20  
A1BUC C14 C14 C  0 1 N N N N N N -27.308 30.373 -46.161 -5.300  3.695  -2.455 C14 A1BUC 21  
A1BUC N5  N6  N  0 1 N N N N N N -26.622 31.178 -46.979 -4.177  3.793  -1.717 N5  A1BUC 22  
A1BUC C15 C15 C  0 1 N N N N N N -27.108 32.231 -47.868 -2.870  3.854  -2.377 C15 A1BUC 23  
A1BUC C16 C16 C  0 1 N N N N N N -27.433 33.511 -47.129 -1.769  3.962  -1.319 C16 A1BUC 24  
A1BUC C17 C17 C  0 1 N N N N N N -28.926 33.745 -46.965 -0.405  4.025  -2.008 C17 A1BUC 25  
A1BUC C18 C18 C  0 1 N N N N N N -29.266 34.777 -45.881 0.696   4.133  -0.951 C18 A1BUC 26  
A1BUC C19 C19 C  0 1 N N N N N N -29.873 36.062 -46.399 2.040   4.196  -1.630 C19 A1BUC 27  
A1BUC N6  N7  N  0 1 N N N N N N -29.101 37.155 -46.550 3.163   4.294  -0.892 N6  A1BUC 28  
A1BUC C20 C20 C  0 1 N N N N N N -27.831 37.398 -45.853 4.481   4.356  -1.539 C20 A1BUC 29  
A1BUC C21 C21 C  0 1 N N N N N N -27.038 38.571 -46.389 5.375   3.264  -0.944 C21 A1BUC 30  
A1BUC C22 C22 C  0 1 N N N N N N -29.603 38.291 -47.319 3.094   4.347  0.575  C22 A1BUC 31  
A1BUC C23 C23 C  0 1 N N N N N N -29.364 39.556 -46.525 4.000   3.254  1.151  C23 A1BUC 32  
A1BUC C24 C24 C  0 1 N N N N N N -27.875 39.834 -46.606 5.415   3.416  0.579  C24 A1BUC 33  
A1BUC N7  N8  N  0 1 Y N N N N N -27.451 40.946 -45.739 6.295   2.393  1.149  N7  A1BUC 34  
A1BUC C25 C25 C  0 1 Y N N N N N -26.467 41.840 -45.999 7.402   2.620  1.878  C25 A1BUC 35  
A1BUC C26 C26 C  0 1 Y N N N N N -26.401 42.684 -44.939 7.927   1.417  2.219  C26 A1BUC 36  
A1BUC C27 C27 C  0 1 N N N N N N -25.427 43.829 -44.881 9.178   1.250  3.049  C27 A1BUC 37  
A1BUC N8  N9  N  0 1 N N N N N N -24.869 44.059 -46.224 9.816   2.575  3.150  N8  A1BUC 38  
A1BUC C28 C28 C  0 1 N N N N N N -24.839 45.289 -46.853 11.146  2.715  2.986  C28 A1BUC 39  
A1BUC C29 C29 C  0 1 N N N N N N -25.105 47.670 -46.657 13.354  1.776  2.558  C29 A1BUC 40  
A1BUC O2  O2  O  0 1 N N N N N N -24.745 45.403 -48.096 11.670  3.796  3.167  O2  A1BUC 41  
A1BUC C30 C30 C  0 1 N N N N N N -24.396 42.828 -46.866 8.965   3.740  3.434  C30 A1BUC 42  
A1BUC C31 C31 C  0 1 N N N N N N -25.573 41.913 -47.195 7.995   3.952  2.265  C31 A1BUC 43  
A1BUC N10 N10 N  0 1 Y N N N N N -28.056 41.258 -44.548 6.128   1.005  1.035  N10 A1BUC 44  
A1BUC C32 C32 C  0 1 Y N N N N N -27.387 42.273 -44.048 7.115   0.418  1.675  C32 A1BUC 45  
A1BUC N11 N11 N  0 1 N N N N N N -27.652 42.865 -42.847 7.314   -0.962 1.795  N11 A1BUC 46  
A1BUC C33 C33 C  0 1 Y N N N N N -28.965 43.230 -42.561 8.156   -1.640 0.905  C33 A1BUC 47  
A1BUC C34 C34 C  0 1 Y N N N N N -29.955 43.126 -43.527 8.564   -0.997 -0.260 C34 A1BUC 48  
A1BUC C35 C35 C  0 1 Y N N N N N -31.264 43.504 -43.244 9.396   -1.640 -1.151 C35 A1BUC 49  
A1BUC C36 C36 C  0 1 N N N N N N -32.296 43.359 -44.327 9.837   -0.941 -2.412 C36 A1BUC 50  
A1BUC F1  F1  F  0 1 N N N N N N -33.436 42.903 -43.837 9.896   0.438  -2.185 F1  A1BUC 51  
A1BUC F2  F2  F  0 1 N N N N N N -31.923 42.495 -45.261 11.102  -1.407 -2.785 F2  A1BUC 52  
A1BUC C37 C37 C  0 1 Y N N N N N -31.593 43.997 -41.964 9.828   -2.937 -0.883 C37 A1BUC 53  
A1BUC C38 C38 C  0 1 Y N N N N N -32.971 44.429 -41.633 10.727  -3.633 -1.838 C38 A1BUC 54  
A1BUC C39 C39 C  0 1 Y N N N N N -33.668 44.312 -40.420 11.892  -4.273 -1.529 C39 A1BUC 55  
A1BUC N12 N12 N  0 1 Y N N N N N -34.896 44.862 -40.601 12.400  -4.770 -2.675 N12 A1BUC 56  
A1BUC C40 C40 C  0 1 N N N N N N -36.031 44.982 -39.690 13.645  -5.532 -2.803 C40 A1BUC 57  
A1BUC N13 N13 N  0 1 Y N N N N N -35.025 45.382 -41.860 11.533  -4.433 -3.721 N13 A1BUC 58  
A1BUC C41 C41 C  0 1 Y N N N N N -33.871 45.131 -42.460 10.528  -3.760 -3.227 C41 A1BUC 59  
A1BUC C42 C42 C  0 1 Y N N N N N -30.583 44.140 -41.020 9.417   -3.578 0.282  C42 A1BUC 60  
A1BUC C43 C43 C  0 1 Y N N N N N -29.276 43.736 -41.302 8.581   -2.933 1.174  C43 A1BUC 61  
A1BUC C44 C44 C  0 1 N N N N N N -28.212 43.873 -40.265 8.147   -3.660 2.420  C44 A1BUC 62  
A1BUC C45 C45 C  0 1 N N N N N N -26.875 44.097 -40.908 7.678   -2.668 3.483  C45 A1BUC 63  
A1BUC C46 C46 C  0 1 N N N N N N -26.566 43.028 -41.865 6.648   -1.722 2.861  C46 A1BUC 64  
A1BUC O3  O3  O  0 1 N N N N N N -31.080 36.136 -46.601 2.111   4.158  -2.840 O3  A1BUC 65  
A1BUC O4  O4  O  0 1 N N N N N N -28.506 30.120 -46.311 -5.230  3.657  -3.665 O4  A1BUC 66  
A1BUC C47 C47 C  0 1 N N N N N N -25.786 30.954 -44.290 -6.700  2.403  -0.864 C47 A1BUC 67  
A1BUC C48 C48 C  0 1 N N N N N N -24.902 30.504 -43.151 -8.088  2.311  -0.225 C48 A1BUC 68  
A1BUC N14 N14 N  0 1 Y N N N N N -25.430 26.947 -42.424 -10.543 0.965  0.082  N14 A1BUC 69  
A1BUC C49 C49 C  0 1 Y N N N N N -24.401 23.262 -42.274 -10.057 -1.615 0.631  C49 A1BUC 70  
A1BUC C50 C50 C  0 1 Y N N N N N -23.667 22.547 -43.229 -9.019  -2.531 0.843  C50 A1BUC 71  
A1BUC C51 C51 C  0 1 N N N N N N -22.651 21.638 -42.848 -8.130  -2.915 -0.255 C51 A1BUC 72  
A1BUC C52 C52 C  0 1 N N N N N N -21.918 20.990 -43.805 -7.135  -3.807 -0.008 C52 A1BUC 73  
A1BUC O5  O5  O  0 1 N N N N N N -20.909 20.106 -43.563 -6.291  -4.185 -1.005 O5  A1BUC 74  
A1BUC C53 C53 C  0 1 N N N N N N -20.586 19.778 -42.212 -6.508  -3.604 -2.293 C53 A1BUC 75  
A1BUC C54 C54 C  0 1 N N N N N N -19.391 18.881 -42.198 -5.485  -4.137 -3.263 C54 A1BUC 76  
A1BUC N15 N15 N  0 1 N N N N N N -18.606 18.969 -41.125 -5.495  -3.726 -4.547 N15 A1BUC 77  
A1BUC C55 C55 C  0 1 N N N N N N -17.302 18.340 -41.023 -4.501  -4.244 -5.490 C55 A1BUC 78  
A1BUC O6  O6  O  0 1 N N N N N N -19.194 18.118 -43.151 -4.653  -4.935 -2.889 O6  A1BUC 79  
A1BUC C56 C56 C  0 1 N N N N N N -22.180 21.217 -45.201 -6.973  -4.353 1.337  C56 A1BUC 80  
A1BUC O7  O7  O  0 1 N N N N N N -21.553 20.627 -46.087 -6.078  -5.150 1.560  O7  A1BUC 81  
A1BUC H3  H1  H  0 1 N N N N N N -22.769 21.608 -47.557 -8.488  -5.141 3.946  H3  A1BUC 82  
A1BUC H1  H2  H  0 1 N N N N N N -24.493 21.971 -47.206 -6.730  -5.201 3.670  H1  A1BUC 83  
A1BUC H2  H3  H  0 1 N N N N N N -23.288 23.302 -47.261 -7.469  -3.751 4.391  H2  A1BUC 84  
A1BUC H6  H4  H  0 1 N N N N N N -26.269 24.800 -47.752 -10.182 -3.377 6.348  H6  A1BUC 85  
A1BUC H5  H5  H  0 1 N N N N N N -27.153 24.424 -46.234 -10.506 -1.838 5.515  H5  A1BUC 86  
A1BUC H4  H6  H  0 1 N N N N N N -25.956 25.763 -46.268 -11.443 -3.293 5.095  H4  A1BUC 87  
A1BUC H7  H7  H  0 1 N N N N N N -26.425 25.031 -44.271 -11.347 -1.537 3.757  H7  A1BUC 88  
A1BUC H35 H8  H  0 1 N N N N N N -24.899 46.242 -45.114 11.468  0.814  2.397  H35 A1BUC 89  
A1BUC H8  H9  H  0 1 N N N N N N -26.715 24.347 -41.063 -12.775 -0.470 1.920  H8  A1BUC 90  
A1BUC H9  H10 H  0 1 N N N N N N -27.031 28.738 -39.472 -13.364 3.324  -0.799 H9  A1BUC 91  
A1BUC H10 H11 H  0 1 N N N N N N -23.545 29.120 -44.898 -9.890  3.308  -2.887 H10 A1BUC 92  
A1BUC H11 H12 H  0 1 N N N N N N -24.148 27.489 -44.448 -9.283  4.286  -1.529 H11 A1BUC 93  
A1BUC H12 H13 H  0 1 N N N N N N -25.177 28.993 -46.467 -7.573  2.644  -3.452 H12 A1BUC 94  
A1BUC H13 H14 H  0 1 N N N N N N -26.111 27.765 -45.548 -7.739  4.417  -3.459 H13 A1BUC 95  
A1BUC H14 H15 H  0 1 N N N N N N -27.234 29.362 -44.280 -6.795  4.534  -1.183 H14 A1BUC 96  
A1BUC H15 H16 H  0 1 N N N N N N -25.632 31.039 -46.983 -4.233  3.823  -0.749 H15 A1BUC 97  
A1BUC H17 H17 H  0 1 N N N N N N -26.333 32.444 -48.619 -2.719  2.951  -2.968 H17 A1BUC 98  
A1BUC H16 H18 H  0 1 N N N N N N -28.018 31.874 -48.372 -2.833  4.726  -3.030 H16 A1BUC 99  
A1BUC H19 H19 H  0 1 N N N N N N -26.975 33.464 -46.130 -1.921  4.865  -0.728 H19 A1BUC 100 
A1BUC H18 H20 H  0 1 N N N N N N -27.006 34.356 -47.689 -1.806  3.090  -0.666 H18 A1BUC 101 
A1BUC H20 H21 H  0 1 N N N N N N -29.331 34.101 -47.924 -0.254  3.122  -2.599 H20 A1BUC 102 
A1BUC H21 H22 H  0 1 N N N N N N -29.401 32.790 -46.698 -0.368  4.897  -2.661 H21 A1BUC 103 
A1BUC H22 H23 H  0 1 N N N N N N -29.981 34.317 -45.183 0.545   5.036  -0.360 H22 A1BUC 104 
A1BUC H23 H24 H  0 1 N N N N N N -28.339 35.028 -45.344 0.659   3.261  -0.298 H23 A1BUC 105 
A1BUC H24 H25 H  0 1 N N N N N N -28.052 37.588 -44.792 4.370   4.193  -2.611 H24 A1BUC 106 
A1BUC H25 H26 H  0 1 N N N N N N -27.211 36.494 -45.943 4.930   5.333  -1.360 H25 A1BUC 107 
A1BUC H27 H27 H  0 1 N N N N N N -26.237 38.805 -45.672 4.972   2.284  -1.201 H27 A1BUC 108 
A1BUC H26 H28 H  0 1 N N N N N N -26.595 38.279 -47.352 6.384   3.360  -1.345 H26 A1BUC 109 
A1BUC H29 H29 H  0 1 N N N N N N -29.072 38.351 -48.280 3.432   5.323  0.922  H29 A1BUC 110 
A1BUC H28 H30 H  0 1 N N N N N N -30.680 38.167 -47.503 2.066   4.178  0.898  H28 A1BUC 111 
A1BUC H30 H31 H  0 1 N N N N N N -29.932 40.392 -46.960 4.032   3.344  2.237  H30 A1BUC 112 
A1BUC H31 H32 H  0 1 N N N N N N -29.668 39.412 -45.478 3.608   2.275  0.878  H31 A1BUC 113 
A1BUC H32 H33 H  0 1 N N N N N N -27.680 40.151 -47.641 5.794   4.405  0.835  H32 A1BUC 114 
A1BUC H33 H34 H  0 1 N N N N N N -25.946 44.736 -44.538 8.917   0.886  4.043  H33 A1BUC 115 
A1BUC H34 H35 H  0 1 N N N N N N -24.614 43.585 -44.182 9.855   0.548  2.562  H34 A1BUC 116 
A1BUC H38 H36 H  0 1 N N N N N N -25.166 48.402 -45.839 13.625  2.551  1.841  H38 A1BUC 117 
A1BUC H36 H37 H  0 1 N N N N N N -24.246 47.910 -47.301 13.738  2.043  3.543  H36 A1BUC 118 
A1BUC H37 H38 H  0 1 N N N N N N -26.030 47.707 -47.251 13.784  0.825  2.246  H37 A1BUC 119 
A1BUC H39 H39 H  0 1 N N N N N N -23.866 43.084 -47.795 8.400   3.563  4.349  H39 A1BUC 120 
A1BUC H40 H40 H  0 1 N N N N N N -23.709 42.304 -46.184 9.589   4.625  3.555  H40 A1BUC 121 
A1BUC H41 H41 H  0 1 N N N N N N -26.131 42.320 -48.051 8.532   4.374  1.416  H41 A1BUC 122 
A1BUC H42 H42 H  0 1 N N N N N N -25.203 40.907 -47.443 7.199   4.631  2.570  H42 A1BUC 123 
A1BUC H43 H43 H  0 1 N N N N N N -29.708 42.748 -44.508 8.228   0.009  -0.466 H43 A1BUC 124 
A1BUC H44 H44 H  0 1 N N N N N N -32.449 44.352 -44.774 9.124   -1.148 -3.210 H44 A1BUC 125 
A1BUC H45 H45 H  0 1 N N N N N N -33.296 43.866 -39.510 12.328  -4.364 -0.545 H45 A1BUC 126 
A1BUC H46 H46 H  0 1 N N N N N N -36.856 45.504 -40.198 13.434  -6.595 -2.686 H46 A1BUC 127 
A1BUC H47 H47 H  0 1 N N N N N N -36.364 43.979 -39.385 14.080  -5.354 -3.787 H47 A1BUC 128 
A1BUC H48 H48 H  0 1 N N N N N N -35.728 45.554 -38.800 14.347  -5.214 -2.032 H48 A1BUC 129 
A1BUC H49 H49 H  0 1 N N N N N N -33.644 45.431 -43.472 9.692   -3.366 -3.786 H49 A1BUC 130 
A1BUC H50 H50 H  0 1 N N N N N N -30.812 44.569 -40.056 9.752   -4.584 0.489  H50 A1BUC 131 
A1BUC H51 H51 H  0 1 N N N N N N -28.449 44.728 -39.615 7.330   -4.338 2.174  H51 A1BUC 132 
A1BUC H52 H52 H  0 1 N N N N N N -28.174 42.954 -39.662 8.986   -4.236 2.810  H52 A1BUC 133 
A1BUC H53 H53 H  0 1 N N N N N N -26.887 45.061 -41.437 7.224   -3.209 4.313  H53 A1BUC 134 
A1BUC H54 H54 H  0 1 N N N N N N -26.100 44.117 -40.128 8.529   -2.089 3.843  H54 A1BUC 135 
A1BUC H55 H55 H  0 1 N N N N N N -25.636 43.279 -42.396 6.269   -1.039 3.621  H55 A1BUC 136 
A1BUC H56 H56 H  0 1 N N N N N N -26.432 42.083 -41.318 5.825   -2.302 2.442  H56 A1BUC 137 
A1BUC H57 H57 H  0 1 N N N N N N -25.158 31.468 -45.033 -6.510  1.505  -1.452 H57 A1BUC 138 
A1BUC H58 H58 H  0 1 N N N N N N -26.533 31.656 -43.892 -5.945  2.494  -0.083 H58 A1BUC 139 
A1BUC H59 H59 H  0 1 N N N N N N -23.911 30.972 -43.251 -8.272  3.203  0.373  H59 A1BUC 140 
A1BUC H60 H60 H  0 1 N N N N N N -25.355 30.807 -42.196 -8.135  1.429  0.413  H60 A1BUC 141 
A1BUC H61 H61 H  0 1 N N N N N N -24.168 23.137 -41.227 -10.208 -1.184 -0.347 H61 A1BUC 142 
A1BUC H62 H62 H  0 1 N N N N N N -22.454 21.456 -41.802 -8.262  -2.497 -1.242 H62 A1BUC 143 
A1BUC H63 H63 H  0 1 N N N N N N -20.362 20.699 -41.653 -7.508  -3.858 -2.643 H63 A1BUC 144 
A1BUC H64 H64 H  0 1 N N N N N N -21.438 19.263 -41.744 -6.412  -2.520 -2.223 H64 A1BUC 145 
A1BUC H65 H65 H  0 1 N N N N N N -18.935 19.500 -40.344 -6.161  -3.087 -4.846 H65 A1BUC 146 
A1BUC H68 H66 H  0 1 N N N N N N -16.862 18.565 -40.040 -3.500  -3.989 -5.139 H68 A1BUC 147 
A1BUC H66 H67 H  0 1 N N N N N N -17.410 17.251 -41.135 -4.596  -5.327 -5.559 H66 A1BUC 148 
A1BUC H67 H68 H  0 1 N N N N N N -16.645 18.727 -41.816 -4.666  -3.800 -6.471 H67 A1BUC 149 
# 
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 
A1BUC C1  N1  SING N N 1   
A1BUC N1  C2  SING N N 2   
A1BUC C2  C3  DOUB Y N 3   
A1BUC C3  O1  SING N N 4   
A1BUC O1  C4  SING N N 5   
A1BUC C3  C5  SING Y N 6   
A1BUC C5  C6  DOUB Y N 7   
A1BUC C6  N2  SING N N 8   
A1BUC N2  C7  SING N N 9   
A1BUC C7  C8  DOUB Y N 10  
A1BUC C8  CL1 SING N N 11  
A1BUC C8  C9  SING Y N 12  
A1BUC C9  N3  DOUB Y N 13  
A1BUC N3  C10 SING Y N 14  
A1BUC C10 N4  SING N N 15  
A1BUC N4  C11 SING N N 16  
A1BUC C11 C12 SING N N 17  
A1BUC C12 C13 SING N N 18  
A1BUC C13 C14 SING N N 19  
A1BUC C14 N5  SING N N 20  
A1BUC N5  C15 SING N N 21  
A1BUC C15 C16 SING N N 22  
A1BUC C16 C17 SING N N 23  
A1BUC C17 C18 SING N N 24  
A1BUC C18 C19 SING N N 25  
A1BUC C19 N6  SING N N 26  
A1BUC N6  C20 SING N N 27  
A1BUC C20 C21 SING N N 28  
A1BUC N6  C22 SING N N 29  
A1BUC C22 C23 SING N N 30  
A1BUC C23 C24 SING N N 31  
A1BUC C21 C24 SING N N 32  
A1BUC C24 N7  SING N N 33  
A1BUC N7  C25 SING Y N 34  
A1BUC C25 C26 DOUB Y N 35  
A1BUC C26 C27 SING N N 36  
A1BUC C27 N8  SING N N 37  
A1BUC N8  C28 SING N N 38  
A1BUC C28 N9  SING N N 39  
A1BUC N9  C29 SING N N 40  
A1BUC C28 O2  DOUB N N 41  
A1BUC N8  C30 SING N N 42  
A1BUC C30 C31 SING N N 43  
A1BUC C25 C31 SING N N 44  
A1BUC N7  N10 SING Y N 45  
A1BUC N10 C32 DOUB Y N 46  
A1BUC C26 C32 SING Y N 47  
A1BUC C32 N11 SING N N 48  
A1BUC N11 C33 SING N N 49  
A1BUC C33 C34 DOUB Y N 50  
A1BUC C34 C35 SING Y N 51  
A1BUC C35 C36 SING N N 52  
A1BUC C36 F1  SING N N 53  
A1BUC C36 F2  SING N N 54  
A1BUC C35 C37 DOUB Y N 55  
A1BUC C37 C38 SING N N 56  
A1BUC C38 C39 DOUB Y N 57  
A1BUC C39 N12 SING Y N 58  
A1BUC N12 C40 SING N N 59  
A1BUC N12 N13 SING Y N 60  
A1BUC N13 C41 DOUB Y N 61  
A1BUC C38 C41 SING Y N 62  
A1BUC C37 C42 SING Y N 63  
A1BUC C42 C43 DOUB Y N 64  
A1BUC C33 C43 SING Y N 65  
A1BUC C43 C44 SING N N 66  
A1BUC C44 C45 SING N N 67  
A1BUC C45 C46 SING N N 68  
A1BUC N11 C46 SING N N 69  
A1BUC C19 O3  DOUB N N 70  
A1BUC C14 O4  DOUB N N 71  
A1BUC C13 C47 SING N N 72  
A1BUC C47 C48 SING N N 73  
A1BUC N4  C48 SING N N 74  
A1BUC C10 N14 DOUB Y N 75  
A1BUC C7  N14 SING Y N 76  
A1BUC C6  C49 SING Y N 77  
A1BUC C49 C50 DOUB Y N 78  
A1BUC C2  C50 SING Y N 79  
A1BUC C50 C51 SING N N 80  
A1BUC C51 C52 DOUB N N 81  
A1BUC C52 O5  SING N N 82  
A1BUC O5  C53 SING N N 83  
A1BUC C53 C54 SING N N 84  
A1BUC C54 N15 SING N N 85  
A1BUC N15 C55 SING N N 86  
A1BUC C54 O6  DOUB N N 87  
A1BUC N1  C56 SING N N 88  
A1BUC C52 C56 SING N N 89  
A1BUC C56 O7  DOUB N N 90  
A1BUC C1  H3  SING N N 91  
A1BUC C1  H1  SING N N 92  
A1BUC C1  H2  SING N N 93  
A1BUC C4  H6  SING N N 94  
A1BUC C4  H5  SING N N 95  
A1BUC C4  H4  SING N N 96  
A1BUC C5  H7  SING N N 97  
A1BUC N9  H35 SING N N 98  
A1BUC N2  H8  SING N N 99  
A1BUC C9  H9  SING N N 100 
A1BUC C11 H10 SING N N 101 
A1BUC C11 H11 SING N N 102 
A1BUC C12 H12 SING N N 103 
A1BUC C12 H13 SING N N 104 
A1BUC C13 H14 SING N N 105 
A1BUC N5  H15 SING N N 106 
A1BUC C15 H17 SING N N 107 
A1BUC C15 H16 SING N N 108 
A1BUC C16 H19 SING N N 109 
A1BUC C16 H18 SING N N 110 
A1BUC C17 H20 SING N N 111 
A1BUC C17 H21 SING N N 112 
A1BUC C18 H22 SING N N 113 
A1BUC C18 H23 SING N N 114 
A1BUC C20 H24 SING N N 115 
A1BUC C20 H25 SING N N 116 
A1BUC C21 H27 SING N N 117 
A1BUC C21 H26 SING N N 118 
A1BUC C22 H29 SING N N 119 
A1BUC C22 H28 SING N N 120 
A1BUC C23 H30 SING N N 121 
A1BUC C23 H31 SING N N 122 
A1BUC C24 H32 SING N N 123 
A1BUC C27 H33 SING N N 124 
A1BUC C27 H34 SING N N 125 
A1BUC C29 H38 SING N N 126 
A1BUC C29 H36 SING N N 127 
A1BUC C29 H37 SING N N 128 
A1BUC C30 H39 SING N N 129 
A1BUC C30 H40 SING N N 130 
A1BUC C31 H41 SING N N 131 
A1BUC C31 H42 SING N N 132 
A1BUC C34 H43 SING N N 133 
A1BUC C36 H44 SING N N 134 
A1BUC C39 H45 SING N N 135 
A1BUC C40 H46 SING N N 136 
A1BUC C40 H47 SING N N 137 
A1BUC C40 H48 SING N N 138 
A1BUC C41 H49 SING N N 139 
A1BUC C42 H50 SING N N 140 
A1BUC C44 H51 SING N N 141 
A1BUC C44 H52 SING N N 142 
A1BUC C45 H53 SING N N 143 
A1BUC C45 H54 SING N N 144 
A1BUC C46 H55 SING N N 145 
A1BUC C46 H56 SING N N 146 
A1BUC C47 H57 SING N N 147 
A1BUC C47 H58 SING N N 148 
A1BUC C48 H59 SING N N 149 
A1BUC C48 H60 SING N N 150 
A1BUC C49 H61 SING N N 151 
A1BUC C51 H62 SING N N 152 
A1BUC C53 H63 SING N N 153 
A1BUC C53 H64 SING N N 154 
A1BUC N15 H65 SING N N 155 
A1BUC C55 H68 SING N N 156 
A1BUC C55 H66 SING N N 157 
A1BUC C55 H67 SING N N 158 
# 
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 
A1BUC SMILES           ACDLabs              14.52   "CNC(=O)COC1=Cc2cc(cc(OC)c2N(C)C1=O)Nc1nc(ncc1Cl)N1CCC(CC1)C(=O)NCCCCC(=O)N1CCC(CC1)n1nc(c2CN(CCc21)C(=O)NC)N1CCCc2cc(c3cn(C)nc3)c(cc21)C(F)F"                                                                                                                                                                                                                                  
A1BUC InChI            InChI                1.06    "InChI=1S/C56H68ClF2N15O7/c1-60-47(75)32-81-46-25-35-23-37(26-45(80-5)49(35)69(4)54(46)78)65-51-42(57)29-63-55(66-51)71-18-11-33(12-19-71)53(77)62-16-7-6-10-48(76)70-20-13-38(14-21-70)74-43-15-22-72(56(79)61-2)31-41(43)52(67-74)73-17-8-9-34-24-39(36-28-64-68(3)30-36)40(50(58)59)27-44(34)73/h23-30,33,38,50H,6-22,31-32H2,1-5H3,(H,60,75)(H,61,79)(H,62,77)(H,63,65,66)" 
A1BUC InChIKey         InChI                1.06    GWSPREFNOSPUJZ-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                     
A1BUC SMILES_CANONICAL CACTVS               3.385   "CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6nc(N7CCCc8cc(c9cnn(C)c9)c(cc78)C(F)F)c%10CN(CCc6%10)C(=O)NC)cc(OC)c2N(C)C1=O"                                                                                                                                                                                                                              
A1BUC SMILES           CACTVS               3.385   "CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6nc(N7CCCc8cc(c9cnn(C)c9)c(cc78)C(F)F)c%10CN(CCc6%10)C(=O)NC)cc(OC)c2N(C)C1=O"                                                                                                                                                                                                                              
A1BUC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)COC1=Cc2cc(cc(c2N(C1=O)C)OC)Nc3c(cnc(n3)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6c7c(c(n6)N8CCCc9c8cc(c(c9)c1cnn(c1)C)C(F)F)CN(CC7)C(=O)NC)Cl"                                                                                                                                                                                                                              
A1BUC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)COC1=Cc2cc(cc(c2N(C1=O)C)OC)Nc3c(cnc(n3)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6c7c(c(n6)N8CCCc9c8cc(c(c9)c1cnn(c1)C)C(F)F)CN(CC7)C(=O)NC)Cl"                                                                                                                                                                                                                              
# 
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 
A1BUC "SYSTEMATIC NAME" ACDLabs              14.52   "1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6M)-7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide"              
A1BUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[1-[5-[[1-[5-chloranyl-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxidanylidene-ethoxy]-2-oxidanylidene-quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]carbonylamino]pentanoyl]piperidin-4-yl]-~{N}-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-5-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 
A1BUC "Create component" 2025-01-23 RCSB 
A1BUC "Initial release"  2025-04-16 RCSB 
# 
