data_A1L66
# 
_chem_comp.id                                    A1L66 
_chem_comp.name                                  ASP3082 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H65 F N12 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide; KRAS G12D inhibitor 17; Setidegrasib" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-25 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        1117.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L66 
_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        9L6F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L66 O1  O1  O 0 1 N N N N N N 50.838 6.808  -3.466  -7.857  -1.918 -2.151 O1  A1L66 1   
A1L66 C1  C1  C 0 1 N N N N N N 50.030 5.806  -4.043  -8.338  -0.614 -2.481 C1  A1L66 2   
A1L66 C2  C2  C 0 1 N N R N N N 50.408 5.480  -5.485  -8.782  0.105  -1.206 C2  A1L66 3   
A1L66 N1  N1  N 0 1 N N N N N N 51.633 6.071  -5.989  -7.621  0.328  -0.341 N1  A1L66 4   
A1L66 C3  C3  C 0 1 N N N N N N 52.407 5.354  -6.885  -6.842  1.413  -0.526 C3  A1L66 5   
A1L66 C4  C4  C 0 1 N N S N N N 53.375 6.215  -7.630  -5.647  1.643  0.363  C4  A1L66 6   
A1L66 N2  N2  N 0 1 N N N N N N 54.577 5.419  -7.765  -4.965  2.885  -0.027 N2  A1L66 7   
A1L66 C5  C5  C 0 1 N N N N N N 55.381 5.117  -6.678  -4.400  3.128  -1.227 C5  A1L66 8   
A1L66 C6  C6  C 0 1 N N S N N N 56.599 4.321  -7.063  -3.833  4.491  -1.530 C6  A1L66 9   
A1L66 N3  N3  N 0 1 Y N N N N N 57.775 4.963  -6.481  -2.400  4.502  -1.225 N3  A1L66 10  
A1L66 N4  N4  N 0 1 Y N N N N N 58.703 5.573  -7.233  -1.740  5.498  -0.749 N4  A1L66 11  
A1L66 N5  N5  N 0 1 Y N N N N N 59.629 6.066  -6.416  -0.502  5.186  -0.594 N5  A1L66 12  
A1L66 C7  C7  C 0 1 Y N N N N N 59.256 5.754  -5.131  -0.324  3.912  -0.987 C7  A1L66 13  
A1L66 C8  C8  C 0 1 Y N N N N N 59.924 6.123  -3.914  0.947   3.146  -0.979 C8  A1L66 14  
A1L66 C9  C9  C 0 1 Y N N N N N 60.789 7.195  -3.883  2.122   3.746  -0.530 C9  A1L66 15  
A1L66 C10 C10 C 0 1 Y N N N N N 61.382 7.566  -2.694  3.301   3.029  -0.523 C10 A1L66 16  
A1L66 C11 C11 C 0 1 Y N N N N N 61.094 6.883  -1.536  3.318   1.717  -0.963 C11 A1L66 17  
A1L66 C12 C12 C 0 1 N N N N N N 61.737 7.298  -0.270  4.609   0.939  -0.954 C12 A1L66 18  
A1L66 O2  O2  O 0 1 N N N N N N 60.785 7.211  0.783   4.813   0.371  0.341  O2  A1L66 19  
A1L66 C13 C13 C 0 1 Y N N N N N 61.548 7.142  1.937   5.990   -0.275 0.553  C13 A1L66 20  
A1L66 C14 C14 C 0 1 Y N N N N N 61.584 5.947  2.629   7.059   0.389  1.145  C14 A1L66 21  
A1L66 C15 C15 C 0 1 Y N N N N N 60.816 4.788  2.208   6.912   1.806  1.548  C15 A1L66 22  
A1L66 C16 C16 C 0 1 Y N N N N N 59.658 4.379  2.852   6.459   2.128  2.818  C16 A1L66 23  
A1L66 C17 C17 C 0 1 N N N N N N 59.086 5.100  4.023   6.115   1.031  3.792  C17 A1L66 24  
A1L66 C18 C18 C 0 1 Y N N N N N 58.970 3.265  2.431   6.321   3.457  3.198  C18 A1L66 25  
A1L66 F1  F1  F 0 1 N N N N N N 57.864 2.893  3.086   5.879   3.755  4.439  F1  A1L66 26  
A1L66 C19 C19 C 0 1 Y N N N N N 59.371 2.503  1.365   6.631   4.476  2.321  C19 A1L66 27  
A1L66 C20 C20 C 0 1 Y N N N N N 60.509 2.924  0.736   7.088   4.180  1.039  C20 A1L66 28  
A1L66 C21 C21 C 0 1 Y N N N N N 61.235 4.032  1.131   7.239   2.839  0.643  C21 A1L66 29  
A1L66 C22 C22 C 0 1 Y N N N N N 62.308 4.074  0.209   7.711   2.853  -0.689 C22 A1L66 30  
A1L66 N6  N6  N 0 1 Y N N N N N 62.258 3.079  -0.682  7.838   4.090  -1.074 N6  A1L66 31  
A1L66 N7  N7  N 0 1 Y N N N N N 61.158 2.398  -0.336  7.475   4.949  -0.029 N7  A1L66 32  
A1L66 C23 C23 C 0 1 Y N N N N N 62.340 5.877  3.781   8.275   -0.276 1.365  C23 A1L66 33  
A1L66 C24 C24 C 0 1 N N N N N N 62.445 4.626  4.571   9.420   0.462  2.010  C24 A1L66 34  
A1L66 C25 C25 C 0 1 N N N N N N 61.772 4.532  5.908   10.781  -0.236 2.044  C25 A1L66 35  
A1L66 C26 C26 C 0 1 N N N N N N 63.262 4.538  5.823   9.963   -0.090 3.329  C26 A1L66 36  
A1L66 C27 C27 C 0 1 Y N N N N N 63.021 6.995  4.208   8.433   -1.578 1.005  C27 A1L66 37  
A1L66 C28 C28 C 0 1 Y N N N N N 62.968 8.185  3.519   7.374   -2.272 0.405  C28 A1L66 38  
A1L66 C29 C29 C 0 1 Y N N N N N 62.227 8.273  2.357   6.138   -1.620 0.180  C29 A1L66 39  
A1L66 N8  N8  N 0 1 Y N N N N N 62.145 9.419  1.669   5.137   -2.310 -0.390 N8  A1L66 40  
A1L66 C30 C30 C 0 1 Y N N N N N 62.820 10.464 2.148   5.305   -3.571 -0.729 C30 A1L66 41  
A1L66 N9  N9  N 0 1 Y N N N N N 63.566 10.485 3.247   6.445   -4.223 -0.531 N9  A1L66 42  
A1L66 C31 C31 C 0 1 Y N N N N N 63.626 9.333  3.917   7.497   -3.629 0.014  C31 A1L66 43  
A1L66 N10 N10 N 0 1 N N N N N N 64.428 9.416  5.067   8.675   -4.318 0.213  N10 A1L66 44  
A1L66 C32 C32 C 0 1 N N N N N N 64.700 8.341  6.002   8.445   -5.782 0.181  C32 A1L66 45  
A1L66 C33 C33 C 0 1 N N S N N N 65.796 9.040  6.769   9.379   -6.315 -0.950 C33 A1L66 46  
A1L66 N11 N11 N 0 1 N N N N N N 66.912 9.322  5.834   8.740   -5.825 -2.212 N11 A1L66 47  
A1L66 C34 C34 C 0 1 N N N N N N 66.534 10.516 5.042   8.870   -4.348 -2.190 C34 A1L66 48  
A1L66 C35 C35 C 0 1 N N S N N N 65.094 10.648 5.442   9.656   -4.029 -0.881 C35 A1L66 49  
A1L66 C36 C36 C 0 1 N N N N N N 65.212 10.420 6.925   10.572  -5.303 -0.805 C36 A1L66 50  
A1L66 O3  O3  O 0 1 N N N N N N 62.788 11.673 1.492   4.271   -4.232 -1.303 O3  A1L66 51  
A1L66 C37 C37 C 0 1 N N N N N N 61.928 11.589 0.366   3.094   -3.473 -1.587 C37 A1L66 52  
A1L66 C38 C38 C 0 1 N N N N N N 60.549 11.946 0.871   2.332   -4.124 -2.746 C38 A1L66 53  
A1L66 C39 C39 C 0 1 N N N N N N 59.765 12.773 -0.110  1.034   -3.350 -2.991 C39 A1L66 54  
A1L66 O4  O4  O 0 1 N N N N N N 60.513 13.917 -0.478  0.256   -3.335 -1.793 O4  A1L66 55  
A1L66 C40 C40 C 0 1 N N N N N N 61.607 13.554 -1.301  0.899   -2.697 -0.688 C40 A1L66 56  
A1L66 C41 C41 C 0 1 N N N N N N 62.532 12.567 -0.628  2.191   -3.444 -0.349 C41 A1L66 57  
A1L66 C42 C42 C 0 1 Y N N N N N 60.225 5.817  -1.563  2.155   1.117  -1.409 C42 A1L66 58  
A1L66 C43 C43 C 0 1 Y N N N N N 59.647 5.435  -2.751  0.969   1.823  -1.415 C43 A1L66 59  
A1L66 C44 C44 C 0 1 Y N N N N N 58.067 5.056  -5.154  -1.549  3.464  -1.390 C44 A1L66 60  
A1L66 C45 C45 C 0 1 N N N N N N 56.375 2.888  -6.582  -4.041  4.812  -3.011 C45 A1L66 61  
A1L66 C46 C46 C 0 1 N N N N N N 57.623 2.045  -6.688  -5.538  4.935  -3.301 C46 A1L66 62  
A1L66 C47 C47 C 0 1 N N N N N N 55.276 2.203  -7.369  -3.345  6.132  -3.350 C47 A1L66 63  
A1L66 O5  O5  O 0 1 N N N N N N 55.154 5.430  -5.512  -4.349  2.250  -2.062 O5  A1L66 64  
A1L66 C48 C48 C 0 1 N N N N N N 55.118 5.516  -9.094  -5.003  3.822  1.110  C48 A1L66 65  
A1L66 C49 C49 C 0 1 N N R N N N 54.187 6.472  -9.792  -5.163  2.922  2.361  C49 A1L66 66  
A1L66 O6  O6  O 0 1 N N N N N N 54.695 7.776  -9.576  -3.906  2.375  2.763  O6  A1L66 67  
A1L66 C50 C50 C 0 1 N N N N N N 52.883 6.362  -9.043  -6.107  1.808  1.827  C50 A1L66 68  
A1L66 O7  O7  O 0 1 N N N N N N 52.350 4.147  -7.075  -7.103  2.203  -1.408 O7  A1L66 69  
A1L66 C51 C51 C 0 1 Y N N N N N 49.235 5.694  -6.389  -9.794  -0.743 -0.479 C51 A1L66 70  
A1L66 C52 C52 C 0 1 Y N N N N N 48.016 5.177  -6.019  -11.143 -0.459 -0.597 C52 A1L66 71  
A1L66 C53 C53 C 0 1 Y N N N N N 46.913 5.341  -6.824  -12.074 -1.231 0.067  C53 A1L66 72  
A1L66 C54 C54 C 0 1 Y N N N N N 46.994 6.027  -8.019  -11.653 -2.300 0.858  C54 A1L66 73  
A1L66 C55 C55 C 0 1 Y N N N N N 45.811 6.155  -8.866  -12.646 -3.132 1.572  C55 A1L66 74  
A1L66 C56 C56 C 0 1 Y N N N N N 44.454 6.077  -8.590  -12.695 -4.481 1.581  C56 A1L66 75  
A1L66 C57 C57 C 0 1 N N N N N N 43.815 5.851  -7.284  -11.706 -5.340 0.836  C57 A1L66 76  
A1L66 N12 N12 N 0 1 Y N N N N N 43.614 6.234  -9.664  -13.679 -4.981 2.295  N12 A1L66 77  
A1L66 C58 C58 C 0 1 Y N N N N N 44.298 6.429  -10.764 -14.463 -4.145 2.888  C58 A1L66 78  
A1L66 S1  S1  S 0 1 Y N N N N N 45.999 6.434  -10.555 -13.972 -2.539 2.569  S1  A1L66 79  
A1L66 C59 C59 C 0 1 Y N N N N N 48.219 6.546  -8.387  -10.291 -2.581 0.973  C59 A1L66 80  
A1L66 C60 C60 C 0 1 Y N N N N N 49.328 6.382  -7.582  -9.370  -1.805 0.301  C60 A1L66 81  
A1L66 H1  H1  H 0 1 N N N N N N 50.557 6.967  -2.573  -7.557  -2.431 -2.913 H1  A1L66 82  
A1L66 H2  H2  H 0 1 N N N N N N 48.985 6.148  -4.025  -7.543  -0.043 -2.961 H2  A1L66 83  
A1L66 H3  H3  H 0 1 N N N N N N 50.127 4.890  -3.441  -9.184  -0.701 -3.163 H3  A1L66 84  
A1L66 H4  H4  H 0 1 N N N N N N 50.580 4.394  -5.491  -9.231  1.063  -1.466 H4  A1L66 85  
A1L66 H5  H5  H 0 1 N N N N N N 51.914 6.984  -5.693  -7.412  -0.304 0.364  H5  A1L66 86  
A1L66 H6  H6  H 0 1 N N N N N N 53.545 7.185  -7.140  -4.959  0.801  0.283  H6  A1L66 87  
A1L66 H7  H7  H 0 1 N N N N N N 56.689 4.314  -8.159  -4.339  5.239  -0.921 H7  A1L66 88  
A1L66 H8  H8  H 0 1 N N N N N N 61.002 7.744  -4.788  2.109   4.770  -0.187 H8  A1L66 89  
A1L66 H9  H9  H 0 1 N N N N N N 62.074 8.395  -2.673  4.212   3.492  -0.176 H9  A1L66 90  
A1L66 H10 H10 H 0 1 N N N N N N 62.588 6.635  -0.054  4.558   0.142  -1.696 H10 A1L66 91  
A1L66 H11 H11 H 0 1 N N N N N N 62.094 8.335  -0.360  5.437   1.606  -1.193 H11 A1L66 92  
A1L66 H12 H12 H 0 1 N N N N N N 58.381 5.868  3.673   7.001   0.769  4.371  H12 A1L66 93  
A1L66 H13 H13 H 0 1 N N N N N N 58.557 4.385  4.671   5.330   1.375  4.464  H13 A1L66 94  
A1L66 H14 H14 H 0 1 N N N N N N 59.897 5.579  4.591   5.767   0.155  3.244  H14 A1L66 95  
A1L66 H15 H15 H 0 1 N N N N N N 58.825 1.629  1.044   6.519   5.505  2.629  H15 A1L66 96  
A1L66 H16 H16 H 0 1 N N N N N N 63.082 4.827  0.224   7.930   1.982  -1.289 H16 A1L66 97  
A1L66 H18 H18 H 0 1 N N N N N N 62.415 3.700  3.978   9.413   1.545  1.882  H18 A1L66 98  
A1L66 H19 H19 H 0 1 N N N N N N 61.241 5.403  6.319   10.848  -1.230 1.601  H19 A1L66 99  
A1L66 H20 H20 H 0 1 N N N N N N 61.241 3.612  6.193   11.669  0.386  1.939  H20 A1L66 100 
A1L66 H21 H21 H 0 1 N N N N N N 63.829 3.622  6.046   10.314  0.630  4.069  H21 A1L66 101 
A1L66 H22 H22 H 0 1 N N N N N N 63.829 5.414  6.172   9.492   -0.986 3.731  H22 A1L66 102 
A1L66 H23 H23 H 0 1 N N N N N N 63.613 6.936  5.109   9.375   -2.077 1.180  H23 A1L66 103 
A1L66 H24 H24 H 0 1 N N N N N N 63.831 8.102  6.633   8.716   -6.229 1.138  H24 A1L66 104 
A1L66 H25 H25 H 0 1 N N N N N N 65.053 7.427  5.502   7.403   -5.997 -0.056 H25 A1L66 105 
A1L66 H26 H26 H 0 1 N N N N N N 66.085 8.551  7.711   9.632   -7.374 -0.906 H26 A1L66 106 
A1L66 H27 H27 H 0 1 N N N N N N 67.055 8.540  5.227   7.771   -6.102 -2.258 H27 A1L66 107 
A1L66 H29 H29 H 0 1 N N N N N N 66.643 10.341 3.962   9.430   -4.005 -3.060 H29 A1L66 108 
A1L66 H30 H30 H 0 1 N N N N N N 67.121 11.400 5.331   7.885   -3.882 -2.164 H30 A1L66 109 
A1L66 H31 H31 H 0 1 N N N N N N 64.601 11.585 5.144   10.149  -3.058 -0.839 H31 A1L66 110 
A1L66 H32 H32 H 0 1 N N N N N N 65.895 11.127 7.419   11.078  -5.393 0.156  H32 A1L66 111 
A1L66 H33 H33 H 0 1 N N N N N N 64.242 10.424 7.443   11.269  -5.362 -1.641 H33 A1L66 112 
A1L66 H34 H34 H 0 1 N N N N N N 61.923 10.575 -0.061  3.373   -2.456 -1.860 H34 A1L66 113 
A1L66 H35 H35 H 0 1 N N N N N N 60.654 12.516 1.806   2.947   -4.099 -3.645 H35 A1L66 114 
A1L66 H36 H36 H 0 1 N N N N N N 59.995 11.016 1.068   2.098   -5.158 -2.493 H36 A1L66 115 
A1L66 H37 H37 H 0 1 N N N N N N 58.818 13.089 0.353   1.270   -2.327 -3.284 H37 A1L66 116 
A1L66 H38 H38 H 0 1 N N N N N N 59.552 12.172 -1.006  0.467   -3.834 -3.786 H38 A1L66 117 
A1L66 H39 H39 H 0 1 N N N N N N 62.178 14.461 -1.549  1.133   -1.665 -0.950 H39 A1L66 118 
A1L66 H40 H40 H 0 1 N N N N N N 61.219 13.101 -2.225  0.235   -2.710 0.177  H40 A1L66 119 
A1L66 H41 H41 H 0 1 N N N N N N 63.011 11.974 -1.421  1.954   -4.464 -0.048 H41 A1L66 120 
A1L66 H42 H42 H 0 1 N N N N N N 63.297 13.148 -0.092  2.705   -2.933 0.464  H42 A1L66 121 
A1L66 H43 H43 H 0 1 N N N N N N 59.997 5.281  -0.653  2.174   0.093  -1.751 H43 A1L66 122 
A1L66 H44 H44 H 0 1 N N N N N N 58.973 4.592  -2.773  0.060   1.353  -1.761 H44 A1L66 123 
A1L66 H45 H45 H 0 1 N N N N N N 57.501 4.673  -4.317  -1.789  2.481  -1.768 H45 A1L66 124 
A1L66 H46 H46 H 0 1 N N N N N N 56.071 2.925  -5.526  -3.618  4.012  -3.619 H46 A1L66 125 
A1L66 H47 H47 H 0 1 N N N N N N 58.438 2.522  -6.123  -5.945  5.787  -2.756 H47 A1L66 126 
A1L66 H48 H48 H 0 1 N N N N N N 57.426 1.045  -6.273  -5.691  5.082  -4.370 H48 A1L66 127 
A1L66 H49 H49 H 0 1 N N N N N N 57.914 1.953  -7.745  -6.046  4.025  -2.983 H49 A1L66 128 
A1L66 H50 H50 H 0 1 N N N N N N 55.143 1.177  -6.997  -2.279  6.044  -3.144 H50 A1L66 129 
A1L66 H51 H51 H 0 1 N N N N N N 54.336 2.762  -7.248  -3.494  6.360  -4.405 H51 A1L66 130 
A1L66 H52 H52 H 0 1 N N N N N N 55.551 2.174  -8.434  -3.768  6.932  -2.742 H52 A1L66 131 
A1L66 H53 H53 H 0 1 N N N N N N 55.116 4.534  -9.590  -4.073  4.388  1.167  H53 A1L66 132 
A1L66 H54 H54 H 0 1 N N N N N N 56.143 5.914  -9.072  -5.852  4.499  1.017  H54 A1L66 133 
A1L66 H55 H55 H 0 1 N N N N N N 54.068 6.223  -10.857 -5.628  3.470  3.180  H55 A1L66 134 
A1L66 H56 H56 H 0 1 N N N N N N 54.132 8.411  -10.003 -3.249  3.040  3.012  H56 A1L66 135 
A1L66 H57 H57 H 0 1 N N N N N N 52.270 7.267  -9.165  -7.147  2.131  1.869  H57 A1L66 136 
A1L66 H58 H58 H 0 1 N N N N N N 52.306 5.482  -9.363  -5.966  0.883  2.386  H58 A1L66 137 
A1L66 H59 H59 H 0 1 N N N N N N 47.924 4.637  -5.088  -11.468 0.369  -1.210 H59 A1L66 138 
A1L66 H60 H60 H 0 1 N N N N N N 45.965 4.925  -6.515  -13.127 -1.008 -0.026 H60 A1L66 139 
A1L66 H61 H61 H 0 1 N N N N N N 42.722 5.848  -7.406  -10.817 -5.487 1.449  H61 A1L66 140 
A1L66 H62 H62 H 0 1 N N N N N N 44.142 4.882  -6.879  -12.158 -6.307 0.615  H62 A1L66 141 
A1L66 H63 H63 H 0 1 N N N N N N 44.104 6.654  -6.591  -11.427 -4.848 -0.096 H63 A1L66 142 
A1L66 H64 H64 H 0 1 N N N N N N 43.828 6.575  -11.725 -15.306 -4.421 3.504  H64 A1L66 143 
A1L66 H65 H65 H 0 1 N N N N N N 48.311 7.087  -9.317  -9.959  -3.407 1.585  H65 A1L66 144 
A1L66 H66 H66 H 0 1 N N N N N N 50.277 6.796  -7.888  -8.316  -2.022 0.388  H66 A1L66 145 
A1L66 H17 H17 H 0 1 N N N N N N 60.844 1.581  -0.820  7.481   5.919  -0.060 H17 A1L66 146 
# 
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 
A1L66 C58 S1  SING Y N 1   
A1L66 C58 N12 DOUB Y N 2   
A1L66 S1  C55 SING Y N 3   
A1L66 C49 O6  SING N N 4   
A1L66 C49 C48 SING N N 5   
A1L66 C49 C50 SING N N 6   
A1L66 N12 C56 SING Y N 7   
A1L66 C48 N2  SING N N 8   
A1L66 C50 C4  SING N N 9   
A1L66 C55 C56 DOUB Y N 10  
A1L66 C55 C54 SING N N 11  
A1L66 C56 C57 SING N N 12  
A1L66 C59 C54 DOUB Y N 13  
A1L66 C59 C60 SING Y N 14  
A1L66 C54 C53 SING Y N 15  
A1L66 N2  C4  SING N N 16  
A1L66 N2  C5  SING N N 17  
A1L66 C4  C3  SING N N 18  
A1L66 C60 C51 DOUB Y N 19  
A1L66 C47 C45 SING N N 20  
A1L66 N4  N3  SING Y N 21  
A1L66 N4  N5  DOUB Y N 22  
A1L66 O7  C3  DOUB N N 23  
A1L66 C6  C5  SING N N 24  
A1L66 C6  C45 SING N N 25  
A1L66 C6  N3  SING N N 26  
A1L66 C3  N1  SING N N 27  
A1L66 C53 C52 DOUB Y N 28  
A1L66 C46 C45 SING N N 29  
A1L66 C5  O5  DOUB N N 30  
A1L66 N3  C44 SING Y N 31  
A1L66 N5  C7  SING Y N 32  
A1L66 C51 C52 SING Y N 33  
A1L66 C51 C2  SING N N 34  
A1L66 N1  C2  SING N N 35  
A1L66 C2  C1  SING N N 36  
A1L66 C44 C7  DOUB Y N 37  
A1L66 C7  C8  SING N N 38  
A1L66 C1  O1  SING N N 39  
A1L66 C8  C9  DOUB Y N 40  
A1L66 C8  C43 SING Y N 41  
A1L66 C9  C10 SING Y N 42  
A1L66 C43 C42 DOUB Y N 43  
A1L66 C10 C11 DOUB Y N 44  
A1L66 C42 C11 SING Y N 45  
A1L66 C11 C12 SING N N 46  
A1L66 C40 C41 SING N N 47  
A1L66 C40 O4  SING N N 48  
A1L66 N6  N7  SING Y N 49  
A1L66 N6  C22 DOUB Y N 50  
A1L66 C41 C37 SING N N 51  
A1L66 O4  C39 SING N N 52  
A1L66 N7  C20 SING Y N 53  
A1L66 C12 O2  SING N N 54  
A1L66 C39 C38 SING N N 55  
A1L66 C22 C21 SING Y N 56  
A1L66 C37 C38 SING N N 57  
A1L66 C37 O3  SING N N 58  
A1L66 C20 C21 DOUB Y N 59  
A1L66 C20 C19 SING Y N 60  
A1L66 O2  C13 SING N N 61  
A1L66 C21 C15 SING Y N 62  
A1L66 C19 C18 DOUB Y N 63  
A1L66 O3  C30 SING N N 64  
A1L66 N8  C30 DOUB Y N 65  
A1L66 N8  C29 SING Y N 66  
A1L66 C13 C29 DOUB Y N 67  
A1L66 C13 C14 SING Y N 68  
A1L66 C30 N9  SING Y N 69  
A1L66 C15 C14 SING N N 70  
A1L66 C15 C16 DOUB Y N 71  
A1L66 C29 C28 SING Y N 72  
A1L66 C18 C16 SING Y N 73  
A1L66 C18 F1  SING N N 74  
A1L66 C14 C23 DOUB Y N 75  
A1L66 C16 C17 SING N N 76  
A1L66 N9  C31 DOUB Y N 77  
A1L66 C28 C31 SING Y N 78  
A1L66 C28 C27 DOUB Y N 79  
A1L66 C23 C27 SING Y N 80  
A1L66 C23 C24 SING N N 81  
A1L66 C31 N10 SING N N 82  
A1L66 C24 C26 SING N N 83  
A1L66 C24 C25 SING N N 84  
A1L66 C34 C35 SING N N 85  
A1L66 C34 N11 SING N N 86  
A1L66 N10 C35 SING N N 87  
A1L66 N10 C32 SING N N 88  
A1L66 C35 C36 SING N N 89  
A1L66 C26 C25 SING N N 90  
A1L66 N11 C33 SING N N 91  
A1L66 C32 C33 SING N N 92  
A1L66 C33 C36 SING N N 93  
A1L66 O1  H1  SING N N 94  
A1L66 C1  H2  SING N N 95  
A1L66 C1  H3  SING N N 96  
A1L66 C2  H4  SING N N 97  
A1L66 N1  H5  SING N N 98  
A1L66 C4  H6  SING N N 99  
A1L66 C6  H7  SING N N 100 
A1L66 C9  H8  SING N N 101 
A1L66 C10 H9  SING N N 102 
A1L66 C12 H10 SING N N 103 
A1L66 C12 H11 SING N N 104 
A1L66 C17 H12 SING N N 105 
A1L66 C17 H13 SING N N 106 
A1L66 C17 H14 SING N N 107 
A1L66 C19 H15 SING N N 108 
A1L66 C22 H16 SING N N 109 
A1L66 C24 H18 SING N N 110 
A1L66 C25 H19 SING N N 111 
A1L66 C25 H20 SING N N 112 
A1L66 C26 H21 SING N N 113 
A1L66 C26 H22 SING N N 114 
A1L66 C27 H23 SING N N 115 
A1L66 C32 H24 SING N N 116 
A1L66 C32 H25 SING N N 117 
A1L66 C33 H26 SING N N 118 
A1L66 N11 H27 SING N N 119 
A1L66 C34 H29 SING N N 120 
A1L66 C34 H30 SING N N 121 
A1L66 C35 H31 SING N N 122 
A1L66 C36 H32 SING N N 123 
A1L66 C36 H33 SING N N 124 
A1L66 C37 H34 SING N N 125 
A1L66 C38 H35 SING N N 126 
A1L66 C38 H36 SING N N 127 
A1L66 C39 H37 SING N N 128 
A1L66 C39 H38 SING N N 129 
A1L66 C40 H39 SING N N 130 
A1L66 C40 H40 SING N N 131 
A1L66 C41 H41 SING N N 132 
A1L66 C41 H42 SING N N 133 
A1L66 C42 H43 SING N N 134 
A1L66 C43 H44 SING N N 135 
A1L66 C44 H45 SING N N 136 
A1L66 C45 H46 SING N N 137 
A1L66 C46 H47 SING N N 138 
A1L66 C46 H48 SING N N 139 
A1L66 C46 H49 SING N N 140 
A1L66 C47 H50 SING N N 141 
A1L66 C47 H51 SING N N 142 
A1L66 C47 H52 SING N N 143 
A1L66 C48 H53 SING N N 144 
A1L66 C48 H54 SING N N 145 
A1L66 C49 H55 SING N N 146 
A1L66 O6  H56 SING N N 147 
A1L66 C50 H57 SING N N 148 
A1L66 C50 H58 SING N N 149 
A1L66 C52 H59 SING N N 150 
A1L66 C53 H60 SING N N 151 
A1L66 C57 H61 SING N N 152 
A1L66 C57 H62 SING N N 153 
A1L66 C57 H63 SING N N 154 
A1L66 C58 H64 SING N N 155 
A1L66 C59 H65 SING N N 156 
A1L66 C60 H66 SING N N 157 
A1L66 N7  H17 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 
A1L66 InChI            InChI                1.06  "InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1" 
A1L66 InChIKey         InChI                1.06  XXWMEQMGQNHRAF-WFJRNIGCSA-N                                                                                                                                                                                                                                                                                                                                                                                                                             
A1L66 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](n1cc(nn1)c2ccc(COc3c4nc(OC5CCOCC5)nc(N6C[C@@H]7C[C@H]6CN7)c4cc(C8CC8)c3c9c(C)c(F)cc%10[nH]ncc9%10)cc2)C(=O)N%11C[C@H](O)C[C@H]%11C(=O)N[C@@H](CO)c%12ccc(cc%12)c%13scnc%13C"                                                                                                                                                                                                                                                                
A1L66 SMILES           CACTVS               3.385 "CC(C)[CH](n1cc(nn1)c2ccc(COc3c4nc(OC5CCOCC5)nc(N6C[CH]7C[CH]6CN7)c4cc(C8CC8)c3c9c(C)c(F)cc%10[nH]ncc9%10)cc2)C(=O)N%11C[CH](O)C[CH]%11C(=O)N[CH](CO)c%12ccc(cc%12)c%13scnc%13C"                                                                                                                                                                                                                                                                        
A1L66 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccc(cc5)c6cn(nn6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8)c9c(ncs9)C)O)nc(nc4N1C[C@@H]3C[C@H]1CN3)OC1CCOCC1)C1CC1)cn[nH]2)F"                                                                                                                                                                                                                                                                            
A1L66 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccc(cc5)c6cn(nn6)C(C(C)C)C(=O)N7CC(CC7C(=O)NC(CO)c8ccc(cc8)c9c(ncs9)C)O)nc(nc4N1CC3CC1CN3)OC1CCOCC1)C1CC1)cn[nH]2)F"                                                                                                                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L66 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L66 "Create component" 2024-12-25 PDBJ 
A1L66 "Modify name"      2024-12-25 PDBJ 
A1L66 "Initial release"  2025-09-03 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1L66 "(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide" PDB     ? 
2 A1L66 "KRAS G12D inhibitor 17"                                                                                                                                                                                                                                                                                                                                  PUBCHEM ? 
3 A1L66 Setidegrasib                                                                                                                                                                                                                                                                                                                                              AUTHOR  ? 
# 
