data_A1A1I
# 
_chem_comp.id                                    A1A1I 
_chem_comp.name                                  "(3R)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H54 F N9 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_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                        880.041 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1I 
_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        9D0W 
_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 
A1A1I C1  C1  C 0 1 N N N N N N 166.970 170.877 134.460 8.199   3.671  -1.074 C1  A1A1I 1   
A1A1I C10 C2  C 0 1 N N N N N N 169.913 168.403 142.734 -1.843  2.260  0.575  C10 A1A1I 2   
A1A1I C11 C3  C 0 1 N N N N N N 172.132 169.300 142.850 -0.951  2.463  -1.672 C11 A1A1I 3   
A1A1I C12 C4  C 0 1 N N N N N N 171.669 169.954 141.566 0.384   1.834  -1.263 C12 A1A1I 4   
A1A1I C13 C5  C 0 1 N N N N N N 171.406 167.685 144.489 -3.344  2.351  -1.322 C13 A1A1I 5   
A1A1I C14 C6  C 0 1 N N N N N N 171.021 167.848 145.939 -3.601  1.759  -2.709 C14 A1A1I 6   
A1A1I C15 C7  C 0 1 N N N N N N 172.037 167.155 146.823 -3.704  0.235  -2.605 C15 A1A1I 7   
A1A1I C16 C8  C 0 1 N N N N N N 171.802 167.513 148.275 -4.893  -0.132 -1.715 C16 A1A1I 8   
A1A1I C17 C9  C 0 1 N N N N N N 171.920 169.795 147.311 -6.070  1.887  -2.357 C17 A1A1I 9   
A1A1I C18 C10 C 0 1 N N N N N N 170.816 169.282 146.400 -4.915  2.314  -3.266 C18 A1A1I 10  
A1A1I C19 C11 C 0 1 Y N N N N N 172.638 169.284 149.689 -7.251  -0.006 -1.574 C19 A1A1I 11  
A1A1I C2  C12 C 0 1 Y N N N N N 168.425 170.765 134.829 7.284   2.986  -0.092 C2  A1A1I 12  
A1A1I C20 C13 C 0 1 Y N N N N N 173.272 170.509 149.901 -7.370  0.300  -0.224 C20 A1A1I 13  
A1A1I C21 C14 C 0 1 Y N N N N N 173.824 170.834 151.118 -8.480  -0.114 0.488  C21 A1A1I 14  
A1A1I C22 C15 C 0 1 Y N N N N N 173.759 169.903 152.149 -9.478  -0.837 -0.146 C22 A1A1I 15  
A1A1I C23 C16 C 0 1 Y N N N N N 173.136 168.659 151.944 -9.362  -1.148 -1.502 C23 A1A1I 16  
A1A1I C24 C17 C 0 1 N N N N N N 173.884 168.709 154.057 -11.276 -1.995 -0.755 C24 A1A1I 17  
A1A1I C25 C18 C 0 1 N N R N N N 174.921 170.984 154.159 -11.222 -1.303 1.651  C25 A1A1I 18  
A1A1I C26 C19 C 0 1 N N N N N N 174.544 172.364 153.637 -11.407 -2.717 2.212  C26 A1A1I 19  
A1A1I C27 C20 C 0 1 N N N N N N 175.447 173.460 154.172 -12.070 -2.612 3.589  C27 A1A1I 20  
A1A1I C28 C21 C 0 1 N N N N N N 176.902 173.131 154.109 -13.356 -1.840 3.462  C28 A1A1I 21  
A1A1I C29 C22 C 0 1 N N N N N N 176.398 170.729 154.047 -12.555 -0.601 1.629  C29 A1A1I 22  
A1A1I C3  C23 C 0 1 Y N N N N N 168.864 169.761 135.684 6.074   3.560  0.243  C3  A1A1I 23  
A1A1I C30 C24 C 0 1 N N N N N N 172.715 166.616 153.361 -10.807 -2.404 -3.179 C30 A1A1I 24  
A1A1I C31 C25 C 0 1 Y N N N N N 172.582 168.352 150.714 -8.247  -0.731 -2.214 C31 A1A1I 25  
A1A1I C32 C26 C 0 1 Y N N N N N 171.117 170.551 135.506 5.603   1.727  1.713  C32 A1A1I 26  
A1A1I C33 C27 C 0 1 Y N N N N N 170.701 171.544 134.660 6.809   1.143  1.378  C33 A1A1I 27  
A1A1I C34 C28 C 0 1 Y N N N N N 169.359 171.661 134.314 7.655   1.772  0.473  C34 A1A1I 28  
A1A1I C35 C29 C 0 1 Y N N N N N 169.413 173.891 133.160 9.040   -0.184 0.241  C35 A1A1I 29  
A1A1I C36 C30 C 0 1 Y N N N N N 170.902 175.531 133.596 10.433  -2.010 0.123  C36 A1A1I 30  
A1A1I C37 C31 C 0 1 Y N N N N N 170.365 176.319 132.563 9.337   -2.835 0.459  C37 A1A1I 31  
A1A1I C38 C32 C 0 1 Y N N N N N 169.300 175.756 131.869 8.090   -2.240 0.683  C38 A1A1I 32  
A1A1I C39 C33 C 0 1 N N N N N N 170.926 177.592 132.310 9.538   -4.277 0.569  C39 A1A1I 33  
A1A1I C4  C34 C 0 1 Y N N N N N 170.193 169.653 136.016 5.234   2.932  1.144  C4  A1A1I 34  
A1A1I C40 C35 C 0 1 N N N N N N 171.959 178.044 133.043 10.782  -4.773 0.342  C40 A1A1I 35  
A1A1I C41 C36 C 0 1 N N N N N N 172.508 177.247 134.093 11.842  -3.905 0.010  C41 A1A1I 36  
A1A1I C42 C37 C 0 1 N N N N N N 172.507 175.142 135.418 12.800  -1.719 -0.442 C42 A1A1I 37  
A1A1I C43 C38 C 0 1 N N N N N N 172.567 175.767 136.810 13.501  -2.261 -1.701 C43 A1A1I 38  
A1A1I C44 C39 C 0 1 N N N N N N 173.557 174.908 137.570 14.950  -2.594 -1.289 C44 A1A1I 39  
A1A1I C45 C40 C 0 1 N N N N N N 174.418 174.233 136.563 14.868  -2.818 0.241  C45 A1A1I 40  
A1A1I C46 C41 C 0 1 N N N N N N 173.955 174.701 135.199 13.847  -1.743 0.690  C46 A1A1I 41  
A1A1I C5  C42 C 0 1 N N N N N N 171.280 169.253 138.531 2.520   2.999  0.357  C5  A1A1I 42  
A1A1I C6  C43 C 0 1 N N N N N N 170.150 169.411 139.551 1.985   1.604  0.724  C6  A1A1I 43  
A1A1I C7  C44 C 0 1 N N N N N N 171.093 168.872 140.649 0.618   2.087  0.226  C7  A1A1I 44  
A1A1I C8  C45 C 0 1 N N N N N N 172.056 168.397 139.536 1.082   3.515  0.540  C8  A1A1I 45  
A1A1I C9  C46 C 0 1 N N N N N N 170.466 167.756 141.485 -0.550  1.620  1.093  C9  A1A1I 46  
A1A1I F1  F1  F 0 1 N N N N N N 171.982 167.165 150.493 -8.131  -1.028 -3.527 F1  A1A1I 47  
A1A1I N1  N1  N 0 1 N N N N N N 171.002 168.792 143.627 -2.027  1.912  -0.839 N1  A1A1I 48  
A1A1I N2  N2  N 0 1 N N N N N N 172.108 168.923 148.471 -6.126  0.421  -2.291 N2  A1A1I 49  
A1A1I N3  N3  N 0 1 N N N N N N 173.222 167.950 153.126 -10.502 -1.871 -1.849 N3  A1A1I 50  
A1A1I N4  N4  N 0 1 N N N N N N 174.206 169.911 153.462 -10.687 -1.382 0.289  N4  A1A1I 51  
A1A1I N5  N5  N 0 1 N N N N N N 177.251 171.800 154.128 -13.514 -0.901 2.517  N5  A1A1I 52  
A1A1I N6  N6  N 0 1 N N N N N N 168.903 172.669 133.441 8.877   1.184  0.131  N6  A1A1I 53  
A1A1I N7  N7  N 0 1 Y N N N N N 170.434 174.330 133.898 10.240  -0.701 0.026  N7  A1A1I 54  
A1A1I N8  N8  N 0 1 Y N N N N N 168.830 174.567 132.157 7.988   -0.929 0.564  N8  A1A1I 55  
A1A1I N9  N9  N 0 1 N N N N N N 171.960 175.996 134.351 11.663  -2.576 -0.094 N9  A1A1I 56  
A1A1I O1  O1  O 0 1 N N N N N N 169.593 167.571 137.470 3.408   3.166  2.868  O1  A1A1I 57  
A1A1I O2  O2  O 0 1 N N N N N N 176.841 169.610 153.898 -12.764 0.251  0.792  O2  A1A1I 58  
A1A1I O3  O3  O 0 1 N N N N N N 177.773 173.979 154.044 -14.267 -2.070 4.228  O3  A1A1I 59  
A1A1I O4  O4  O 0 1 N N N N N N 174.131 168.390 155.207 -12.347 -2.572 -0.715 O4  A1A1I 60  
A1A1I O5  O5  O 0 1 N N N N N N 171.866 167.706 136.513 3.895   5.058  1.351  O5  A1A1I 61  
A1A1I O6  O6  O 0 1 N N N N N N 173.454 177.646 134.775 12.950  -4.371 -0.189 O6  A1A1I 62  
A1A1I S1  S1  S 0 1 N N N N N N 170.734 168.366 137.105 3.691   3.669  1.569  S1  A1A1I 63  
A1A1I H1  H1  H 0 1 N N N N N N 166.773 170.278 133.559 8.872   4.339  -0.538 H1  A1A1I 64  
A1A1I H2  H2  H 0 1 N N N N N N 166.352 170.505 135.290 8.781   2.923  -1.612 H2  A1A1I 65  
A1A1I H3  H3  H 0 1 N N N N N N 166.722 171.930 134.262 7.604   4.247  -1.784 H3  A1A1I 66  
A1A1I H4  H4  H 0 1 N N N N N N 169.336 169.297 142.455 -2.689  1.889  1.154  H4  A1A1I 67  
A1A1I H5  H5  H 0 1 N N N N N N 169.256 167.689 143.252 -1.779  3.343  0.678  H5  A1A1I 68  
A1A1I H6  H6  H 0 1 N N N N N N 172.802 168.463 142.604 -0.902  3.543  -1.534 H6  A1A1I 69  
A1A1I H7  H7  H 0 1 N N N N N N 172.677 170.041 143.453 -1.152  2.240  -2.720 H7  A1A1I 70  
A1A1I H8  H8  H 0 1 N N N N N N 172.520 170.444 141.072 0.354   0.761  -1.450 H8  A1A1I 71  
A1A1I H9  H9  H 0 1 N N N N N N 170.894 170.702 141.789 1.191   2.283  -1.842 H9  A1A1I 72  
A1A1I H10 H10 H 0 1 N N N N N N 170.936 166.765 144.110 -3.365  3.439  -1.381 H10 A1A1I 73  
A1A1I H11 H11 H 0 1 N N N N N N 172.500 167.588 144.433 -4.116  2.009  -0.632 H11 A1A1I 74  
A1A1I H12 H12 H 0 1 N N N N N N 170.063 167.326 146.079 -2.782  2.026  -3.377 H12 A1A1I 75  
A1A1I H13 H13 H 0 1 N N N N N N 171.944 166.066 146.698 -3.848  -0.189 -3.599 H13 A1A1I 76  
A1A1I H14 H14 H 0 1 N N N N N N 173.049 167.472 146.530 -2.787  -0.162 -2.169 H14 A1A1I 77  
A1A1I H15 H15 H 0 1 N N N N N N 170.750 167.324 148.536 -4.977  -1.217 -1.650 H15 A1A1I 78  
A1A1I H16 H16 H 0 1 N N N N N N 172.454 166.902 148.916 -4.741  0.281  -0.718 H16 A1A1I 79  
A1A1I H17 H17 H 0 1 N N N N N N 172.860 169.840 146.742 -5.912  2.290  -1.356 H17 A1A1I 80  
A1A1I H18 H18 H 0 1 N N N N N N 171.654 170.803 147.661 -7.009  2.269  -2.759 H18 A1A1I 81  
A1A1I H19 H19 H 0 1 N N N N N N 170.770 169.929 145.512 -4.864  3.403  -3.303 H19 A1A1I 82  
A1A1I H20 H20 H 0 1 N N N N N N 169.862 169.339 146.945 -5.079  1.923  -4.270 H20 A1A1I 83  
A1A1I H21 H21 H 0 1 N N N N N N 173.331 171.219 149.089 -6.593  0.863  0.271  H21 A1A1I 84  
A1A1I H22 H22 H 0 1 N N N N N N 174.298 171.792 151.270 -8.569  0.126  1.537  H22 A1A1I 85  
A1A1I H23 H23 H 0 1 N N N N N N 174.651 170.945 155.225 -10.529 -0.748 2.283  H23 A1A1I 86  
A1A1I H24 H24 H 0 1 N N N N N N 174.613 172.356 152.539 -12.044 -3.296 1.543  H24 A1A1I 87  
A1A1I H25 H25 H 0 1 N N N N N N 173.509 172.583 153.938 -10.436 -3.202 2.309  H25 A1A1I 88  
A1A1I H26 H26 H 0 1 N N N N N N 175.272 174.371 153.581 -12.282 -3.612 3.969  H26 A1A1I 89  
A1A1I H27 H27 H 0 1 N N N N N N 175.180 173.647 155.222 -11.401 -2.096 4.278  H27 A1A1I 90  
A1A1I H28 H28 H 0 1 N N N N N N 168.153 169.058 136.092 5.783   4.502  -0.199 H28 A1A1I 91  
A1A1I H29 H29 H 0 1 N N N N N N 172.932 166.318 154.397 -10.401 -3.412 -3.268 H29 A1A1I 92  
A1A1I H30 H30 H 0 1 N N N N N N 171.627 166.603 153.196 -11.888 -2.434 -3.320 H30 A1A1I 93  
A1A1I H31 H31 H 0 1 N N N N N N 173.199 165.912 152.668 -10.360 -1.763 -3.939 H31 A1A1I 94  
A1A1I H32 H32 H 0 1 N N N N N N 172.160 170.468 135.774 4.945   1.238  2.416  H32 A1A1I 95  
A1A1I H33 H33 H 0 1 N N N N N N 171.421 172.242 134.258 7.096   0.202  1.822  H33 A1A1I 96  
A1A1I H34 H34 H 0 1 N N N N N N 168.845 176.317 131.066 7.231   -2.840 0.945  H34 A1A1I 97  
A1A1I H35 H35 H 0 1 N N N N N N 170.521 178.207 131.520 8.719   -4.932 0.825  H35 A1A1I 98  
A1A1I H36 H36 H 0 1 N N N N N N 172.377 179.018 132.836 10.960  -5.835 0.416  H36 A1A1I 99  
A1A1I H37 H37 H 0 1 N N N N N N 171.889 174.235 135.486 12.459  -0.699 -0.615 H37 A1A1I 100 
A1A1I H38 H38 H 0 1 N N N N N N 172.918 176.808 136.754 12.996  -3.161 -2.052 H38 A1A1I 101 
A1A1I H39 H39 H 0 1 N N N N N N 171.578 175.739 137.291 13.500  -1.502 -2.484 H39 A1A1I 102 
A1A1I H40 H40 H 0 1 N N N N N N 173.022 174.158 138.171 15.290  -3.500 -1.790 H40 A1A1I 103 
A1A1I H41 H41 H 0 1 N N N N N N 174.172 175.537 138.231 15.613  -1.760 -1.520 H41 A1A1I 104 
A1A1I H42 H42 H 0 1 N N N N N N 174.310 173.141 136.645 14.499  -3.819 0.466  H42 A1A1I 105 
A1A1I H43 H43 H 0 1 N N N N N N 175.471 174.510 136.720 15.839  -2.652 0.708  H43 A1A1I 106 
A1A1I H44 H44 H 0 1 N N N N N N 174.005 173.880 134.468 14.332  -0.771 0.781  H44 A1A1I 107 
A1A1I H45 H45 H 0 1 N N N N N N 174.569 175.543 134.848 13.383  -2.028 1.633  H45 A1A1I 108 
A1A1I H46 H46 H 0 1 N N N N N N 171.778 170.192 138.248 2.883   3.071  -0.668 H46 A1A1I 109 
A1A1I H47 H47 H 0 1 N N N N N N 169.823 170.450 139.706 2.410   0.800  0.123  H47 A1A1I 110 
A1A1I H48 H48 H 0 1 N N N N N N 169.273 168.776 139.356 2.010   1.393  1.793  H48 A1A1I 111 
A1A1I H49 H49 H 0 1 N N N N N N 172.017 167.316 139.335 0.858   3.833  1.558  H49 A1A1I 112 
A1A1I H50 H50 H 0 1 N N N N N N 173.102 168.706 139.681 0.782   4.247  -0.210 H50 A1A1I 113 
A1A1I H51 H51 H 0 1 N N N N N N 169.657 167.269 140.921 -0.382  1.924  2.126  H51 A1A1I 114 
A1A1I H52 H52 H 0 1 N N N N N N 171.228 167.009 141.751 -0.634  0.535  1.039  H52 A1A1I 115 
A1A1I H54 H54 H 0 1 N N N N N N 178.226 171.593 154.209 -14.356 -0.420 2.474  H54 A1A1I 116 
A1A1I H55 H55 H 0 1 N N N N N N 168.063 172.444 132.947 9.609   1.736  -0.183 H55 A1A1I 117 
# 
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 
A1A1I C38 N8  DOUB Y N 1   
A1A1I C38 C37 SING Y N 2   
A1A1I N8  C35 SING Y N 3   
A1A1I C39 C37 SING N N 4   
A1A1I C39 C40 DOUB N N 5   
A1A1I C37 C36 DOUB Y N 6   
A1A1I C40 C41 SING N N 7   
A1A1I C35 N6  SING N N 8   
A1A1I C35 N7  DOUB Y N 9   
A1A1I N6  C34 SING N N 10  
A1A1I C36 N7  SING Y N 11  
A1A1I C36 N9  SING N N 12  
A1A1I C41 N9  SING N N 13  
A1A1I C41 O6  DOUB N N 14  
A1A1I C34 C33 DOUB Y N 15  
A1A1I C34 C2  SING Y N 16  
A1A1I N9  C42 SING N N 17  
A1A1I C1  C2  SING N N 18  
A1A1I C33 C32 SING Y N 19  
A1A1I C2  C3  DOUB Y N 20  
A1A1I C46 C42 SING N N 21  
A1A1I C46 C45 SING N N 22  
A1A1I C42 C43 SING N N 23  
A1A1I C32 C4  DOUB Y N 24  
A1A1I C3  C4  SING Y N 25  
A1A1I C4  S1  SING N N 26  
A1A1I O5  S1  DOUB N N 27  
A1A1I C45 C44 SING N N 28  
A1A1I C43 C44 SING N N 29  
A1A1I S1  O1  DOUB N N 30  
A1A1I S1  C5  SING N N 31  
A1A1I C5  C8  SING N N 32  
A1A1I C5  C6  SING N N 33  
A1A1I C8  C7  SING N N 34  
A1A1I C6  C7  SING N N 35  
A1A1I C7  C9  SING N N 36  
A1A1I C7  C12 SING N N 37  
A1A1I C9  C10 SING N N 38  
A1A1I C12 C11 SING N N 39  
A1A1I C10 N1  SING N N 40  
A1A1I C11 N1  SING N N 41  
A1A1I N1  C13 SING N N 42  
A1A1I C13 C14 SING N N 43  
A1A1I C14 C18 SING N N 44  
A1A1I C14 C15 SING N N 45  
A1A1I C18 C17 SING N N 46  
A1A1I C15 C16 SING N N 47  
A1A1I C17 N2  SING N N 48  
A1A1I C16 N2  SING N N 49  
A1A1I N2  C19 SING N N 50  
A1A1I C19 C20 DOUB Y N 51  
A1A1I C19 C31 SING Y N 52  
A1A1I C20 C21 SING Y N 53  
A1A1I F1  C31 SING N N 54  
A1A1I C31 C23 DOUB Y N 55  
A1A1I C21 C22 DOUB Y N 56  
A1A1I C23 C22 SING Y N 57  
A1A1I C23 N3  SING N N 58  
A1A1I C22 N4  SING N N 59  
A1A1I N3  C30 SING N N 60  
A1A1I N3  C24 SING N N 61  
A1A1I N4  C24 SING N N 62  
A1A1I N4  C25 SING N N 63  
A1A1I C26 C25 SING N N 64  
A1A1I C26 C27 SING N N 65  
A1A1I O2  C29 DOUB N N 66  
A1A1I O3  C28 DOUB N N 67  
A1A1I C29 N5  SING N N 68  
A1A1I C29 C25 SING N N 69  
A1A1I C24 O4  DOUB N N 70  
A1A1I C28 N5  SING N N 71  
A1A1I C28 C27 SING N N 72  
A1A1I C1  H1  SING N N 73  
A1A1I C1  H2  SING N N 74  
A1A1I C1  H3  SING N N 75  
A1A1I C10 H4  SING N N 76  
A1A1I C10 H5  SING N N 77  
A1A1I C11 H6  SING N N 78  
A1A1I C11 H7  SING N N 79  
A1A1I C12 H8  SING N N 80  
A1A1I C12 H9  SING N N 81  
A1A1I C13 H10 SING N N 82  
A1A1I C13 H11 SING N N 83  
A1A1I C14 H12 SING N N 84  
A1A1I C15 H13 SING N N 85  
A1A1I C15 H14 SING N N 86  
A1A1I C16 H15 SING N N 87  
A1A1I C16 H16 SING N N 88  
A1A1I C17 H17 SING N N 89  
A1A1I C17 H18 SING N N 90  
A1A1I C18 H19 SING N N 91  
A1A1I C18 H20 SING N N 92  
A1A1I C20 H21 SING N N 93  
A1A1I C21 H22 SING N N 94  
A1A1I C25 H23 SING N N 95  
A1A1I C26 H24 SING N N 96  
A1A1I C26 H25 SING N N 97  
A1A1I C27 H26 SING N N 98  
A1A1I C27 H27 SING N N 99  
A1A1I C3  H28 SING N N 100 
A1A1I C30 H29 SING N N 101 
A1A1I C30 H30 SING N N 102 
A1A1I C30 H31 SING N N 103 
A1A1I C32 H32 SING N N 104 
A1A1I C33 H33 SING N N 105 
A1A1I C38 H34 SING N N 106 
A1A1I C39 H35 SING N N 107 
A1A1I C40 H36 SING N N 108 
A1A1I C42 H37 SING N N 109 
A1A1I C43 H38 SING N N 110 
A1A1I C43 H39 SING N N 111 
A1A1I C44 H40 SING N N 112 
A1A1I C44 H41 SING N N 113 
A1A1I C45 H42 SING N N 114 
A1A1I C45 H43 SING N N 115 
A1A1I C46 H44 SING N N 116 
A1A1I C46 H45 SING N N 117 
A1A1I C5  H46 SING N N 118 
A1A1I C6  H47 SING N N 119 
A1A1I C6  H48 SING N N 120 
A1A1I C8  H49 SING N N 121 
A1A1I C8  H50 SING N N 122 
A1A1I C9  H51 SING N N 123 
A1A1I C9  H52 SING N N 124 
A1A1I N5  H54 SING N N 125 
A1A1I N6  H55 SING N N 126 
# 
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 
A1A1I SMILES           ACDLabs              12.01 "O=C1C=Cc2cnc(nc2N1C1CCCC1)Nc1ccc(cc1C)S(=O)(=O)C1CC2(CCN(CC2)CC2CCN(CC2)c2ccc3N(C4CCC(=O)NC4=O)C(=O)N(C)c3c2F)C1"                                                                                                                                                                                                                          
A1A1I InChI            InChI                1.06  "InChI=1S/C46H54FN9O6S/c1-28-23-32(8-9-34(28)49-44-48-26-30-7-14-39(58)55(42(30)51-44)31-5-3-4-6-31)63(61,62)33-24-46(25-33)17-21-53(22-18-46)27-29-15-19-54(20-16-29)35-10-11-36-41(40(35)47)52(2)45(60)56(36)37-12-13-38(57)50-43(37)59/h7-11,14,23,26,29,31,33,37H,3-6,12-13,15-22,24-25,27H2,1-2H3,(H,48,49,51)(H,50,57,59)/t37-/m1/s1" 
A1A1I InChIKey         InChI                1.06  PEFFWGHBPAOARC-DIPNUNPCSA-N                                                                                                                                                                                                                                                                                                                 
A1A1I SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13"                                                                                                                                                                                                         
A1A1I SMILES           CACTVS               3.385 "CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13"                                                                                                                                                                                                           
A1A1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O)N9[C@@H]1CCC(=O)NC1=O)C"                                                                                                                                                                                                                 
A1A1I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O)N9C1CCC(=O)NC1=O)C"                                                                                                                                                                                                                      
# 
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 
A1A1I "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione" 
A1A1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl)amino]-3-methyl-phenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoranyl-3-methyl-2-oxidanylidene-benzimidazol-1-yl]piperidine-2,6-dione"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1I "Create component" 2024-08-08 RCSB 
A1A1I "Initial release"  2025-04-16 RCSB 
# 
