data_A1I9F
# 
_chem_comp.id                                    A1I9F 
_chem_comp.name                                  "(2~{S})-4-[(1~{R},5~{S})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-2-(oxan-4-ylmethyl)-4-oxidanylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H47 F3 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-02 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        812.876 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9F 
_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        9QQ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I9F C1  C1  C 0 1 N N N N N N -19.882 1.697  21.722 3.356   -2.868 -1.344 C1  A1I9F 1   
A1I9F C2  C2  C 0 1 N N N N N N -18.910 2.165  22.236 4.484   -3.135 -1.154 C2  A1I9F 2   
A1I9F C3  C3  C 0 1 Y N N N N N -17.670 2.588  22.811 5.859   -3.459 -0.922 C3  A1I9F 3   
A1I9F C41 C4  C 0 1 N N N N N N -24.562 0.906  23.424 -1.036  -1.526 -1.280 C41 A1I9F 4   
A1I9F C43 C5  C 0 1 N N N N N N -27.707 -0.369 22.554 -4.280  -0.512 -0.621 C43 A1I9F 5   
A1I9F C45 C6  C 0 1 N N N N N N -29.153 0.024  22.726 -5.212  -0.524 0.563  C45 A1I9F 6   
A1I9F C47 C7  C 0 1 N N N N N N -29.791 -1.437 24.451 -6.711  -2.105 -0.621 C47 A1I9F 7   
A1I9F C49 C8  C 0 1 N N S N N N -30.163 -1.101 23.094 -6.643  -0.775 0.085  C49 A1I9F 8   
A1I9F C50 C9  C 0 1 N N N N N N -30.150 -2.347 22.171 -7.060  0.337  -0.880 C50 A1I9F 9   
A1I9F C51 C10 C 0 1 N N N N N N -31.580 -0.438 23.084 -7.588  -0.787 1.288  C51 A1I9F 10  
A1I9F C52 C11 C 0 1 N N N N N N -32.738 -1.369 23.582 -8.998  -1.159 0.825  C52 A1I9F 11  
A1I9F C53 C12 C 0 1 Y N N N N N -17.482 2.859  24.189 6.588   -2.799 0.094  C53 A1I9F 12  
A1I9F C55 C13 C 0 1 N N N N N N -35.305 -1.456 23.457 -11.334 -1.629 1.569  C55 A1I9F 13  
A1I9F C57 C14 C 0 1 N N N N N N -34.300 -1.842 25.572 -10.403 -2.946 -0.206 C57 A1I9F 14  
A1I9F C58 C15 C 0 1 N N N N N N -32.964 -1.201 25.111 -8.977  -2.549 0.182  C58 A1I9F 15  
A1I9F C11 C16 C 0 1 Y N N N N N -18.290 2.974  26.488 6.726   -1.181 1.884  C11 A1I9F 16  
A1I9F C12 C17 C 0 1 Y N N N N N -18.557 2.843  25.121 5.982   -1.808 0.899  C12 A1I9F 17  
A1I9F C13 C18 C 0 1 Y N N N N N -19.978 2.951  24.755 4.563   -1.443 0.691  C13 A1I9F 18  
A1I9F C15 C19 C 0 1 Y N N N N N -22.172 2.087  24.833 2.366   -2.157 0.450  C15 A1I9F 19  
A1I9F C16 C20 C 0 1 Y N N N N N -22.658 3.133  24.076 1.922   -0.839 0.308  C16 A1I9F 20  
A1I9F C17 C21 C 0 1 Y N N N N N -24.029 3.293  23.776 0.560   -0.510 0.109  C17 A1I9F 21  
A1I9F C19 C22 C 0 1 Y N N N N N -23.586 5.447  23.096 1.155   1.728  0.043  C19 A1I9F 22  
A1I9F C21 C23 C 0 1 Y N N N N N -21.797 4.199  23.803 2.867   0.219  0.357  C21 A1I9F 23  
A1I9F C22 C24 C 0 1 Y N N N N N -20.453 4.061  24.101 4.218   -0.106 0.554  C22 A1I9F 24  
A1I9F C25 C25 C 0 1 N N N N N N -25.373 6.720  22.200 1.774   4.018  -0.029 C25 A1I9F 25  
A1I9F C26 C26 C 0 1 N N S N N N -25.613 8.211  21.912 1.139   5.400  -0.199 C26 A1I9F 26  
A1I9F C27 C27 C 0 1 N N N N N N -27.090 8.347  21.494 0.126   5.680  0.930  C27 A1I9F 27  
A1I9F C28 C28 C 0 1 N N N N N N -27.854 8.733  22.793 0.942   6.545  1.925  C28 A1I9F 28  
A1I9F C29 C29 C 0 1 N N N N N N -26.805 9.615  23.486 1.819   7.385  0.963  C29 A1I9F 29  
A1I9F C4  C30 C 0 1 Y N N N N N -16.583 2.662  21.957 6.490   -4.431 -1.689 C4  A1I9F 30  
A1I9F C5  C31 C 0 1 Y N N N N N -15.290 2.797  22.429 7.826   -4.750 -1.468 C5  A1I9F 31  
A1I9F C6  C32 C 0 1 Y N N N N N -15.078 3.028  23.781 8.547   -4.122 -0.498 C6  A1I9F 32  
A1I9F C7  C33 C 0 1 Y N N N N N -16.175 2.988  24.671 7.945   -3.136 0.304  C7  A1I9F 33  
A1I9F C8  C34 C 0 1 Y N N N N N -15.916 3.124  26.056 8.673   -2.481 1.313  C8  A1I9F 34  
A1I9F C9  C35 C 0 1 Y N N N N N -16.990 3.067  26.940 8.063   -1.520 2.087  C9  A1I9F 35  
A1I9F O10 O1  O 0 1 N N N N N N -16.733 3.175  28.334 8.775   -0.891 3.059  O10 A1I9F 36  
A1I9F N14 N1  N 0 1 Y N N N N N -20.873 2.018  25.166 3.642   -2.408 0.633  N14 A1I9F 37  
A1I9F N18 N2  N 0 1 Y N N N N N -24.480 4.462  23.298 0.236   0.770  -0.015 N18 A1I9F 38  
A1I9F N20 N3  N 0 1 Y N N N N N -22.283 5.329  23.261 2.438   1.479  0.221  N20 A1I9F 39  
A1I9F F23 F1  F 0 1 N N N N N N -19.605 5.068  23.752 5.161   0.860  0.610  F23 A1I9F 40  
A1I9F O24 O2  O 0 1 N N N N N N -24.031 6.610  22.585 0.757   3.016  -0.091 O24 A1I9F 41  
A1I9F N30 N4  N 0 1 N N N N N N -25.484 8.982  23.190 2.166   6.462  -0.139 N30 A1I9F 42  
A1I9F C31 C36 C 0 1 N N N N N N -24.276 9.812  23.080 2.153   7.193  -1.424 C31 A1I9F 43  
A1I9F C32 C37 C 0 1 N N R N N N -24.232 10.165 21.589 0.720   6.994  -1.976 C32 A1I9F 44  
A1I9F F33 F2  F 0 1 N N N N N N -25.206 11.083 21.248 -0.178  7.878  -1.369 F33 A1I9F 45  
A1I9F C34 C38 C 0 1 N N N N N N -24.565 8.808  20.911 0.439   5.516  -1.568 C34 A1I9F 46  
A1I9F N35 N5  N 0 1 N N N N N N -24.947 2.288  23.802 -0.404  -1.493 0.047  N35 A1I9F 47  
A1I9F C36 C39 C 0 1 N N N N N N -26.388 2.589  23.808 -1.398  -1.325 1.116  C36 A1I9F 48  
A1I9F C37 C40 C 0 1 N N R N N N -27.104 2.076  22.565 -2.231  -0.065 0.830  C37 A1I9F 49  
A1I9F C38 C41 C 0 1 N N N N N N -26.337 2.513  21.286 -1.247  1.084  0.503  C38 A1I9F 50  
A1I9F C39 C42 C 0 1 N N N N N N -25.236 1.441  21.081 -1.002  0.966  -1.016 C39 A1I9F 51  
A1I9F C40 C43 C 0 1 N N S N N N -25.400 0.411  22.221 -1.885  -0.257 -1.461 C40 A1I9F 52  
A1I9F N42 N6  N 0 1 N N N N N N -26.803 0.642  22.518 -2.961  -0.306 -0.439 N42 A1I9F 53  
A1I9F O44 O3  O 0 1 N N N N N N -27.306 -1.559 22.539 -4.719  -0.687 -1.739 O44 A1I9F 54  
A1I9F O46 O4  O 0 1 N N N N N N -29.618 -0.437 25.306 -6.292  -3.217 0.002  O46 A1I9F 55  
A1I9F O48 O5  O 0 1 N N N N N N -29.668 -2.605 24.771 -7.142  -2.169 -1.748 O48 A1I9F 56  
A1I9F C54 C44 C 0 1 N N N N N N -34.012 -0.823 22.868 -9.944  -1.179 2.029  C54 A1I9F 57  
A1I9F O56 O6  O 0 1 N N N N N N -35.379 -1.213 24.868 -11.238 -2.915 0.953  O56 A1I9F 58  
A1I9F F59 F3  F 0 1 N N N N N N -16.789 2.353  20.672 5.800   -5.071 -2.658 F59 A1I9F 59  
A1I9F H1  H1  H 0 1 N N N N N N -20.744 1.282  21.266 2.347   -2.631 -1.513 H1  A1I9F 60  
A1I9F H2  H2  H 0 1 N N N N N N -24.731 0.237  24.281 -0.266  -1.563 -2.050 H2  A1I9F 61  
A1I9F H3  H3  H 0 1 N N N N N N -23.496 0.890  23.152 -1.673  -2.408 -1.358 H3  A1I9F 62  
A1I9F H4  H4  H 0 1 N N N N N N -29.197 0.780  23.524 -4.914  -1.316 1.251  H4  A1I9F 63  
A1I9F H5  H5  H 0 1 N N N N N N -29.488 0.471  21.778 -5.163  0.438  1.074  H5  A1I9F 64  
A1I9F H6  H6  H 0 1 N N N N N N -30.898 -3.072 22.523 -6.443  0.289  -1.778 H6  A1I9F 65  
A1I9F H7  H7  H 0 1 N N N N N N -30.390 -2.043 21.141 -8.108  0.208  -1.152 H7  A1I9F 66  
A1I9F H8  H8  H 0 1 N N N N N N -29.152 -2.810 22.194 -6.926  1.305  -0.399 H8  A1I9F 67  
A1I9F H9  H9  H 0 1 N N N N N N -31.549 0.449  23.734 -7.240  -1.519 2.016  H9  A1I9F 68  
A1I9F H10 H10 H 0 1 N N N N N N -31.807 -0.129 22.053 -7.606  0.202  1.746  H10 A1I9F 69  
A1I9F H11 H11 H 0 1 N N N N N N -32.548 -2.419 23.316 -9.348  -0.426 0.097  H11 A1I9F 70  
A1I9F H12 H12 H 0 1 N N N N N N -36.183 -1.012 22.966 -12.001 -1.686 2.429  H12 A1I9F 71  
A1I9F H13 H13 H 0 1 N N N N N N -35.293 -2.541 23.276 -11.729 -0.910 0.850  H13 A1I9F 72  
A1I9F H14 H14 H 0 1 N N N N N N -34.428 -1.693 26.654 -10.786 -2.245 -0.948 H14 A1I9F 73  
A1I9F H15 H15 H 0 1 N N N N N N -34.290 -2.919 25.349 -10.400 -3.952 -0.625 H15 A1I9F 74  
A1I9F H16 H16 H 0 1 N N N N N N -32.134 -1.683 25.648 -8.349  -2.529 -0.708 H16 A1I9F 75  
A1I9F H17 H17 H 0 1 N N N N N N -32.983 -0.128 25.352 -8.579  -3.273 0.894  H17 A1I9F 76  
A1I9F H18 H18 H 0 1 N N N N N N -19.107 3.003  27.194 6.265   -0.424 2.502  H18 A1I9F 77  
A1I9F H19 H19 H 0 1 N N N N N N -22.847 1.311  25.163 1.658   -2.971 0.410  H19 A1I9F 78  
A1I9F H20 H20 H 0 1 N N N N N N -26.032 6.377  23.011 2.499   3.851  -0.825 H20 A1I9F 79  
A1I9F H21 H21 H 0 1 N N N N N N -25.561 6.122  21.296 2.277   3.966  0.937  H21 A1I9F 80  
A1I9F H22 H22 H 0 1 N N N N N N -27.204 9.133  20.733 -0.731  6.235  0.549  H22 A1I9F 81  
A1I9F H23 H23 H 0 1 N N N N N N -27.466 7.393  21.095 -0.194  4.750  1.400  H23 A1I9F 82  
A1I9F H24 H24 H 0 1 N N N N N N -28.774 9.294  22.571 0.287   7.186  2.515  H24 A1I9F 83  
A1I9F H25 H25 H 0 1 N N N N N N -28.102 7.847  23.396 1.559   5.921  2.571  H25 A1I9F 84  
A1I9F H26 H26 H 0 1 N N N N N N -26.838 10.638 23.084 1.256   8.236  0.582  H26 A1I9F 85  
A1I9F H27 H27 H 0 1 N N N N N N -26.983 9.641  24.571 2.721   7.725  1.472  H27 A1I9F 86  
A1I9F H28 H28 H 0 1 N N N N N N -14.452 2.723  21.751 8.299   -5.508 -2.075 H28 A1I9F 87  
A1I9F H29 H29 H 0 1 N N N N N N -14.084 3.236  24.149 9.583   -4.385 -0.342 H29 A1I9F 88  
A1I9F H30 H30 H 0 1 N N N N N N -14.909 3.269  26.418 9.710   -2.733 1.481  H30 A1I9F 89  
A1I9F H31 H31 H 0 1 N N N N N N -17.552 3.120  28.813 8.736   -1.328 3.921  H31 A1I9F 90  
A1I9F H33 H33 H 0 1 N N N N N N -23.380 9.248  23.379 2.354   8.252  -1.261 H33 A1I9F 91  
A1I9F H34 H34 H 0 1 N N N N N N -24.362 10.718 23.698 2.888   6.769  -2.109 H34 A1I9F 92  
A1I9F H35 H35 H 0 1 N N N N N N -23.221 10.492 21.303 0.700   7.103  -3.060 H35 A1I9F 93  
A1I9F H36 H36 H 0 1 N N N N N N -25.001 8.954  19.912 0.864   4.827  -2.298 H36 A1I9F 94  
A1I9F H37 H37 H 0 1 N N N N N N -23.674 8.168  20.832 -0.632  5.345  -1.454 H37 A1I9F 95  
A1I9F H38 H38 H 0 1 N N N N N N -26.519 3.680  23.864 -2.052  -2.196 1.146  H38 A1I9F 96  
A1I9F H39 H39 H 0 1 N N N N N N -26.841 2.120  24.693 -0.888  -1.218 2.074  H39 A1I9F 97  
A1I9F H40 H40 H 0 1 N N N N N N -28.175 2.324  22.536 -2.900  0.184  1.654  H40 A1I9F 98  
A1I9F H41 H41 H 0 1 N N N N N N -25.886 3.506  21.428 -1.696  2.048  0.742  H41 A1I9F 99  
A1I9F H42 H42 H 0 1 N N N N N N -27.015 2.539  20.420 -0.315  0.953  1.051  H42 A1I9F 100 
A1I9F H43 H43 H 0 1 N N N N N N -25.363 0.949  20.105 -1.330  1.873  -1.525 H43 A1I9F 101 
A1I9F H44 H44 H 0 1 N N N N N N -24.240 1.906  21.131 0.052   0.777  -1.218 H44 A1I9F 102 
A1I9F H45 H45 H 0 1 N N N N N N -25.156 -0.617 21.916 -2.269  -0.146 -2.475 H45 A1I9F 103 
A1I9F H46 H46 H 0 1 N N N N N N -29.394 -0.786 26.161 -6.355  -4.047 -0.491 H46 A1I9F 104 
A1I9F H47 H47 H 0 1 N N N N N N -33.952 -1.062 21.796 -9.566  -1.875 2.778  H47 A1I9F 105 
A1I9F H48 H48 H 0 1 N N N N N N -34.056 0.268  22.998 -10.009 -0.180 2.459  H48 A1I9F 106 
# 
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 
A1I9F F59 C4  SING N N 1   
A1I9F C34 C32 SING N N 2   
A1I9F C34 C26 SING N N 3   
A1I9F C39 C38 SING N N 4   
A1I9F C39 C40 SING N N 5   
A1I9F F33 C32 SING N N 6   
A1I9F C38 C37 SING N N 7   
A1I9F C27 C26 SING N N 8   
A1I9F C27 C28 SING N N 9   
A1I9F C32 C31 SING N N 10  
A1I9F C1  C2  TRIP N N 11  
A1I9F C26 C25 SING N N 12  
A1I9F C26 N30 SING N N 13  
A1I9F C4  C5  DOUB Y N 14  
A1I9F C4  C3  SING Y N 15  
A1I9F C50 C49 SING N N 16  
A1I9F C25 O24 SING N N 17  
A1I9F C40 N42 SING N N 18  
A1I9F C40 C41 SING N N 19  
A1I9F C2  C3  SING N N 20  
A1I9F C5  C6  SING Y N 21  
A1I9F N42 C43 SING N N 22  
A1I9F N42 C37 SING N N 23  
A1I9F O44 C43 DOUB N N 24  
A1I9F C43 C45 SING N N 25  
A1I9F C37 C36 SING N N 26  
A1I9F O24 C19 SING N N 27  
A1I9F C45 C49 SING N N 28  
A1I9F C28 C29 SING N N 29  
A1I9F C3  C53 DOUB Y N 30  
A1I9F C54 C55 SING N N 31  
A1I9F C54 C52 SING N N 32  
A1I9F C31 N30 SING N N 33  
A1I9F C51 C49 SING N N 34  
A1I9F C51 C52 SING N N 35  
A1I9F C49 C47 SING N N 36  
A1I9F C19 N20 DOUB Y N 37  
A1I9F C19 N18 SING Y N 38  
A1I9F N30 C29 SING N N 39  
A1I9F N20 C21 SING Y N 40  
A1I9F N18 C17 DOUB Y N 41  
A1I9F C41 N35 SING N N 42  
A1I9F C55 O56 SING N N 43  
A1I9F C52 C58 SING N N 44  
A1I9F F23 C22 SING N N 45  
A1I9F C17 N35 SING N N 46  
A1I9F C17 C16 SING Y N 47  
A1I9F C6  C7  DOUB Y N 48  
A1I9F N35 C36 SING N N 49  
A1I9F C21 C16 DOUB Y N 50  
A1I9F C21 C22 SING Y N 51  
A1I9F C16 C15 SING Y N 52  
A1I9F C22 C13 DOUB Y N 53  
A1I9F C53 C7  SING Y N 54  
A1I9F C53 C12 SING Y N 55  
A1I9F C47 O48 DOUB N N 56  
A1I9F C47 O46 SING N N 57  
A1I9F C7  C8  SING Y N 58  
A1I9F C13 C12 SING N N 59  
A1I9F C13 N14 SING Y N 60  
A1I9F C15 N14 DOUB Y N 61  
A1I9F O56 C57 SING N N 62  
A1I9F C58 C57 SING N N 63  
A1I9F C12 C11 DOUB Y N 64  
A1I9F C8  C9  DOUB Y N 65  
A1I9F C11 C9  SING Y N 66  
A1I9F C9  O10 SING N N 67  
A1I9F C1  H1  SING N N 68  
A1I9F C41 H2  SING N N 69  
A1I9F C41 H3  SING N N 70  
A1I9F C45 H4  SING N N 71  
A1I9F C45 H5  SING N N 72  
A1I9F C50 H6  SING N N 73  
A1I9F C50 H7  SING N N 74  
A1I9F C50 H8  SING N N 75  
A1I9F C51 H9  SING N N 76  
A1I9F C51 H10 SING N N 77  
A1I9F C52 H11 SING N N 78  
A1I9F C55 H12 SING N N 79  
A1I9F C55 H13 SING N N 80  
A1I9F C57 H14 SING N N 81  
A1I9F C57 H15 SING N N 82  
A1I9F C58 H16 SING N N 83  
A1I9F C58 H17 SING N N 84  
A1I9F C11 H18 SING N N 85  
A1I9F C15 H19 SING N N 86  
A1I9F C25 H20 SING N N 87  
A1I9F C25 H21 SING N N 88  
A1I9F C27 H22 SING N N 89  
A1I9F C27 H23 SING N N 90  
A1I9F C28 H24 SING N N 91  
A1I9F C28 H25 SING N N 92  
A1I9F C29 H26 SING N N 93  
A1I9F C29 H27 SING N N 94  
A1I9F C5  H28 SING N N 95  
A1I9F C6  H29 SING N N 96  
A1I9F C8  H30 SING N N 97  
A1I9F O10 H31 SING N N 98  
A1I9F C31 H33 SING N N 99  
A1I9F C31 H34 SING N N 100 
A1I9F C32 H35 SING N N 101 
A1I9F C34 H36 SING N N 102 
A1I9F C34 H37 SING N N 103 
A1I9F C36 H38 SING N N 104 
A1I9F C36 H39 SING N N 105 
A1I9F C37 H40 SING N N 106 
A1I9F C38 H41 SING N N 107 
A1I9F C38 H42 SING N N 108 
A1I9F C39 H43 SING N N 109 
A1I9F C39 H44 SING N N 110 
A1I9F C40 H45 SING N N 111 
A1I9F O46 H46 SING N N 112 
A1I9F C54 H47 SING N N 113 
A1I9F C54 H48 SING N N 114 
# 
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 
A1I9F InChI            InChI                1.06  "InChI=1S/C44H47F3N6O6/c1-3-31-34(46)8-5-26-15-30(54)16-32(36(26)31)38-37(47)39-33(20-48-38)40(50-42(49-39)59-24-44-11-4-12-52(44)21-27(45)18-44)51-22-28-6-7-29(23-51)53(28)35(55)19-43(2,41(56)57)17-25-9-13-58-14-10-25/h1,5,8,15-16,20,25,27-29,54H,4,6-7,9-14,17-19,21-24H2,2H3,(H,56,57)/t27-,28-,29+,43+,44+/m1/s1" 
A1I9F InChIKey         InChI                1.06  AVHFAHOTCCADCO-DSTFDACYSA-N                                                                                                                                                                                                                                                                                                
A1I9F SMILES_CANONICAL CACTVS               3.385 "C[C@](CC1CCOCC1)(CC(=O)N2[C@@H]3CC[C@H]2CN(C3)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)C(O)=O"                                                                                                                                                                                             
A1I9F SMILES           CACTVS               3.385 "C[C](CC1CCOCC1)(CC(=O)N2[CH]3CC[CH]2CN(C3)c4nc(OC[C]56CCCN5C[CH](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)C(O)=O"                                                                                                                                                                                                    
A1I9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](CC1CCOCC1)(CC(=O)N2[C@@H]3CC[C@H]2CN(C3)c4c5cnc(c(c5nc(n4)OC[C@@]67CCCN6C[C@@H](C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C(=O)O"                                                                                                                                                                                            
A1I9F SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC1CCOCC1)(CC(=O)N2C3CCC2CN(C3)c4c5cnc(c(c5nc(n4)OCC67CCCN6CC(C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C(=O)O"                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I9F 
_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-[(1~{R},5~{S})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-2-(oxan-4-ylmethyl)-4-oxidanylidene-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I9F "Create component" 2025-04-02 PDBE 
A1I9F "Initial release"  2025-07-23 RCSB 
# 
