data_A1I9E
# 
_chem_comp.id                                    A1I9E 
_chem_comp.name                                  "(2~{R})-2-ethyl-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-4-oxidanylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H41 F3 N6 O5" 
_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                        742.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9E 
_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        9QQ0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1I9E C1  C1  C 0 1 N N N N N N -20.057 1.768  21.786 3.043   -1.890 -1.769 C1  A1I9E 1  
A1I9E C2  C2  C 0 1 N N N N N N -19.076 2.293  22.253 4.196   -1.959 -1.553 C2  A1I9E 2  
A1I9E C3  C3  C 0 1 Y N N N N N -17.853 2.752  22.826 5.601   -2.042 -1.290 C3  A1I9E 3  
A1I9E C41 C4  C 0 1 N N S N N N -25.641 0.501  22.404 -2.740  -1.102 -1.454 C41 A1I9E 4  
A1I9E C42 C5  C 0 1 N N N N N N -24.856 0.976  23.662 -1.672  -2.197 -1.300 C42 A1I9E 5  
A1I9E C44 C6  C 0 1 N N N N N N -27.990 -0.195 22.538 -5.048  -1.825 -0.641 C44 A1I9E 6  
A1I9E C46 C7  C 0 1 N N N N N N -29.444 0.220  22.546 -5.965  -2.041 0.535  C46 A1I9E 7  
A1I9E C48 C8  C 0 1 N N N N N N -31.773 -0.228 23.289 -8.238  -2.763 1.215  C48 A1I9E 8  
A1I9E C50 C9  C 0 1 N N R N N N -30.409 -0.836 23.188 -7.321  -2.548 0.039  C50 A1I9E 9  
A1I9E C51 C10 C 0 1 N N N N N N -29.973 -1.064 24.640 -7.129  -3.870 -0.707 C51 A1I9E 10 
A1I9E C52 C11 C 0 1 N N N N N N -30.491 -2.139 22.327 -7.937  -1.514 -0.906 C52 A1I9E 11 
A1I9E C53 C12 C 0 1 Y N N N N N -17.687 2.982  24.208 6.113   -1.682 -0.022 C53 A1I9E 12 
A1I9E C12 C13 C 0 1 Y N N N N N -18.505 3.165  26.476 5.794   -0.889 2.238  C12 A1I9E 13 
A1I9E C13 C14 C 0 1 Y N N N N N -18.738 2.941  25.117 5.258   -1.234 1.009  C13 A1I9E 14 
A1I9E C14 C15 C 0 1 Y N N N N N -20.164 2.964  24.732 3.799   -1.133 0.777  C14 A1I9E 15 
A1I9E C16 C16 C 0 1 Y N N N N N -22.333 2.055  24.805 1.776   -2.234 0.481  C16 A1I9E 16 
A1I9E C17 C17 C 0 1 Y N N N N N -22.893 3.165  24.158 1.100   -1.018 0.350  C17 A1I9E 17 
A1I9E C18 C18 C 0 1 Y N N N N N -24.260 3.344  23.876 -0.296  -0.941 0.129  C18 A1I9E 18 
A1I9E C20 C19 C 0 1 Y N N N N N -23.806 5.501  23.107 -0.123  1.369  0.108  C20 A1I9E 19 
A1I9E C22 C20 C 0 1 Y N N N N N -22.033 4.229  23.887 1.833   0.195  0.433  C22 A1I9E 20 
A1I9E C23 C21 C 0 1 Y N N N N N -20.664 4.127  24.129 3.216   0.121  0.653  C23 A1I9E 21 
A1I9E C26 C22 C 0 1 N N N N N N -25.664 6.789  22.321 0.067   3.734  0.064  C26 A1I9E 22 
A1I9E C27 C23 C 0 1 N N S N N N -25.941 8.287  22.097 -0.808  4.978  -0.103 C27 A1I9E 23 
A1I9E C28 C24 C 0 1 N N N N N N -27.439 8.459  21.705 -1.869  5.056  1.014  C28 A1I9E 24 
A1I9E C29 C25 C 0 1 N N N N N N -28.145 8.811  23.036 -1.237  6.045  2.028  C29 A1I9E 25 
A1I9E C30 C26 C 0 1 N N N N N N -27.073 9.630  23.767 -0.517  7.041  1.085  C30 A1I9E 26 
A1I9E C4  C27 C 0 1 Y N N N N N -16.766 2.793  21.957 6.475   -2.483 -2.276 C4  A1I9E 27 
A1I9E F5  F1  F 0 1 N N N N N N -16.943 2.531  20.671 5.994   -2.834 -3.489 F5  A1I9E 28 
A1I9E C6  C28 C 0 1 Y N N N N N -15.486 3.037  22.427 7.841   -2.566 -2.025 C6  A1I9E 29 
A1I9E C7  C29 C 0 1 Y N N N N N -15.304 3.227  23.796 8.355   -2.219 -0.813 C7  A1I9E 30 
A1I9E C8  C30 C 0 1 Y N N N N N -16.383 3.223  24.678 7.505   -1.773 0.215  C8  A1I9E 31 
A1I9E C9  C31 C 0 1 Y N N N N N -16.124 3.400  26.051 8.018   -1.416 1.474  C9  A1I9E 32 
A1I9E C10 C32 C 0 1 Y N N N N N -17.191 3.349  26.951 7.167   -0.982 2.465  C10 A1I9E 33 
A1I9E O11 O1  O 0 1 N N N N N N -16.925 3.409  28.320 7.671   -0.638 3.679  O11 A1I9E 34 
A1I9E N15 N1  N 0 1 Y N N N N N -21.037 2.047  25.171 3.073   -2.249 0.686  N15 A1I9E 35 
A1I9E N19 N2  N 0 1 Y N N N N N -24.677 4.520  23.376 -0.848  0.259  0.017  N19 A1I9E 36 
A1I9E N21 N3  N 0 1 Y N N N N N -22.504 5.355  23.333 1.181   1.357  0.302  N21 A1I9E 37 
A1I9E F24 F2  F 0 1 N N N N N N -19.858 5.138  23.742 3.964   1.243  0.742  F24 A1I9E 38 
A1I9E O25 O2  O 0 1 N N N N N N -24.267 6.690  22.615 -0.748  2.563  -0.021 O25 A1I9E 39 
A1I9E N31 N4  N 0 1 N N N N N N -25.769 9.012  23.396 0.006   6.209  -0.020 N31 A1I9E 40 
A1I9E C32 C33 C 0 1 N N N N N N -24.588 9.895  23.307 -0.125  6.940  -1.299 C32 A1I9E 41 
A1I9E C33 C34 C 0 1 N N R N N N -24.522 10.234 21.817 -1.491  6.487  -1.872 C33 A1I9E 42 
A1I9E F34 F3  F 0 1 N N N N N N -25.485 11.154 21.480 -2.543  7.186  -1.271 F34 A1I9E 43 
A1I9E C35 C35 C 0 1 N N N N N N -24.860 8.884  21.146 -1.501  4.979  -1.480 C35 A1I9E 44 
A1I9E N36 N5  N 0 1 N N N N N N -25.197 2.379  23.915 -1.061  -2.083 0.032  N36 A1I9E 45 
A1I9E C37 C36 C 0 1 N N N N N N -26.667 2.682  23.930 -2.072  -2.132 1.097  C37 A1I9E 46 
A1I9E C38 C37 C 0 1 N N R N N N -27.379 2.193  22.632 -3.124  -1.040 0.838  C38 A1I9E 47 
A1I9E C39 C38 C 0 1 N N N N N N -26.577 2.632  21.376 -2.369  0.279  0.550  C39 A1I9E 48 
A1I9E C40 C39 C 0 1 N N N N N N -25.520 1.474  21.178 -2.114  0.234  -0.989 C40 A1I9E 49 
A1I9E N43 N6  N 0 1 N N N N N N -27.062 0.773  22.575 -3.792  -1.378 -0.443 N43 A1I9E 50 
A1I9E O45 O3  O 0 1 N N N N N N -27.656 -1.380 22.456 -5.440  -2.055 -1.766 O45 A1I9E 51 
A1I9E O47 O4  O 0 1 N N N N N N -32.857 -0.955 23.345 -7.847  -2.534 2.335  O47 A1I9E 52 
A1I9E O49 O5  O 0 1 N N N N N N -31.878 0.973  23.377 -9.488  -3.209 1.018  O49 A1I9E 53 
A1I9E C54 C40 C 0 1 N N N N N N -29.806 -2.579 24.824 -6.512  -4.903 0.237  C54 A1I9E 54 
A1I9E H1  H1  H 0 1 N N N N N N -20.919 1.307  21.376 2.013   -1.829 -1.961 H1  A1I9E 55 
A1I9E H2  H2  H 0 1 N N N N N N -25.412 -0.541 22.134 -3.140  -1.054 -2.467 H2  A1I9E 56 
A1I9E H3  H3  H 0 1 N N N N N N -25.138 0.362  24.530 -2.136  -3.177 -1.406 H3  A1I9E 57 
A1I9E H4  H4  H 0 1 N N N N N N -23.775 0.883  23.483 -0.906  -2.069 -2.065 H4  A1I9E 58 
A1I9E H5  H5  H 0 1 N N N N N N -29.532 1.158  23.114 -5.526  -2.777 1.208  H5  A1I9E 59 
A1I9E H6  H6  H 0 1 N N N N N N -29.760 0.389  21.506 -6.102  -1.099 1.066  H6  A1I9E 60 
A1I9E H7  H7  H 0 1 N N N N N N -29.019 -0.552 24.833 -8.094  -4.231 -1.061 H7  A1I9E 61 
A1I9E H8  H8  H 0 1 N N N N N N -30.740 -0.682 25.330 -6.465  -3.714 -1.558 H8  A1I9E 62 
A1I9E H9  H9  H 0 1 N N N N N N -31.175 -2.854 22.807 -7.274  -1.358 -1.757 H9  A1I9E 63 
A1I9E H10 H10 H 0 1 N N N N N N -30.865 -1.892 21.323 -8.903  -1.875 -1.260 H10 A1I9E 64 
A1I9E H11 H11 H 0 1 N N N N N N -29.490 -2.588 22.245 -8.074  -0.572 -0.375 H11 A1I9E 65 
A1I9E H12 H12 H 0 1 N N N N N N -19.335 3.197  27.166 5.142   -0.546 3.029  H12 A1I9E 66 
A1I9E H13 H13 H 0 1 N N N N N N -22.950 1.193  25.013 1.231   -3.163 0.415  H13 A1I9E 67 
A1I9E H14 H14 H 0 1 N N N N N N -26.261 6.411  23.164 0.820   3.711  -0.723 H14 A1I9E 68 
A1I9E H15 H15 H 0 1 N N N N N N -25.906 6.215  21.414 0.559   3.764  1.036  H15 A1I9E 69 
A1I9E H16 H16 H 0 1 N N N N N N -27.559 9.272  20.973 -2.809  5.449  0.626  H16 A1I9E 70 
A1I9E H17 H17 H 0 1 N N N N N N -27.842 7.525  21.286 -2.019  4.078  1.472  H17 A1I9E 71 
A1I9E H18 H18 H 0 1 N N N N N N -29.052 9.408  22.860 -2.006  6.549  2.613  H18 A1I9E 72 
A1I9E H19 H19 H 0 1 N N N N N N -28.407 7.904  23.600 -0.524  5.537  2.677  H19 A1I9E 73 
A1I9E H20 H20 H 0 1 N N N N N N -27.106 10.680 23.442 -1.222  7.779  0.703  H20 A1I9E 74 
A1I9E H21 H21 H 0 1 N N N N N N -27.226 9.578  24.855 0.301   7.536  1.610  H21 A1I9E 75 
A1I9E H22 H22 H 0 1 N N N N N N -14.647 3.079  21.748 8.504   -2.910 -2.805 H22 A1I9E 76 
A1I9E H23 H23 H 0 1 N N N N N N -14.307 3.380  24.181 9.419   -2.292 -0.638 H23 A1I9E 77 
A1I9E H24 H24 H 0 1 N N N N N N -15.117 3.572  26.402 9.079   -1.483 1.664  H24 A1I9E 78 
A1I9E H25 H25 H 0 1 N N N N N N -17.741 3.364  28.804 7.714   -1.371 4.309  H25 A1I9E 79 
A1I9E H27 H27 H 0 1 N N N N N N -23.678 9.371  23.634 -0.124  8.016  -1.124 H27 A1I9E 80 
A1I9E H28 H28 H 0 1 N N N N N N -24.727 10.803 23.913 0.683   6.665  -1.977 H28 A1I9E 81 
A1I9E H29 H29 H 0 1 N N N N N N -23.507 10.554 21.539 -1.517  6.603  -2.956 H29 A1I9E 82 
A1I9E H30 H30 H 0 1 N N N N N N -25.263 9.035  20.133 -0.948  4.388  -2.210 H30 A1I9E 83 
A1I9E H31 H31 H 0 1 N N N N N N -23.974 8.234  21.095 -2.524  4.614  -1.383 H31 A1I9E 84 
A1I9E H32 H32 H 0 1 N N N N N N -26.804 3.770  24.022 -2.554  -3.109 1.099  H32 A1I9E 85 
A1I9E H33 H33 H 0 1 N N N N N N -27.124 2.180  24.796 -1.595  -1.959 2.062  H33 A1I9E 86 
A1I9E H34 H34 H 0 1 N N N N N N -28.449 2.445  22.589 -3.830  -0.942 1.663  H34 A1I9E 87 
A1I9E H35 H35 H 0 1 N N N N N N -26.075 3.595  21.549 -2.989  1.137  0.811  H35 A1I9E 88 
A1I9E H36 H36 H 0 1 N N N N N N -27.236 2.714  20.499 -1.430  0.308  1.102  H36 A1I9E 89 
A1I9E H37 H37 H 0 1 N N N N N N -25.731 0.930  20.246 -1.044  0.243  -1.198 H37 A1I9E 90 
A1I9E H38 H38 H 0 1 N N N N N N -24.505 1.897  21.134 -2.605  1.074  -1.480 H38 A1I9E 91 
A1I9E H39 H39 H 0 1 N N N N N N -32.794 1.205  23.479 -10.040 -3.332 1.803  H39 A1I9E 92 
A1I9E H40 H40 H 0 1 N N N N N N -29.492 -2.791 25.857 -5.547  -4.542 0.591  H40 A1I9E 93 
A1I9E H41 H41 H 0 1 N N N N N N -30.764 -3.081 24.622 -7.176  -5.059 1.088  H41 A1I9E 94 
A1I9E H42 H42 H 0 1 N N N N N N -29.042 -2.951 24.125 -6.376  -5.845 -0.294 H42 A1I9E 95 
# 
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 
A1I9E F5  C4  SING N N 1   
A1I9E C35 C33 SING N N 2   
A1I9E C35 C27 SING N N 3   
A1I9E C40 C39 SING N N 4   
A1I9E C40 C41 SING N N 5   
A1I9E C39 C38 SING N N 6   
A1I9E F34 C33 SING N N 7   
A1I9E C28 C27 SING N N 8   
A1I9E C28 C29 SING N N 9   
A1I9E C1  C2  TRIP N N 10  
A1I9E C33 C32 SING N N 11  
A1I9E C4  C6  DOUB Y N 12  
A1I9E C4  C3  SING Y N 13  
A1I9E C27 C26 SING N N 14  
A1I9E C27 N31 SING N N 15  
A1I9E C2  C3  SING N N 16  
A1I9E C26 O25 SING N N 17  
A1I9E C52 C50 SING N N 18  
A1I9E C41 N43 SING N N 19  
A1I9E C41 C42 SING N N 20  
A1I9E C6  C7  SING Y N 21  
A1I9E O45 C44 DOUB N N 22  
A1I9E C44 C46 SING N N 23  
A1I9E C44 N43 SING N N 24  
A1I9E C46 C50 SING N N 25  
A1I9E N43 C38 SING N N 26  
A1I9E O25 C20 SING N N 27  
A1I9E C38 C37 SING N N 28  
A1I9E C3  C53 DOUB Y N 29  
A1I9E C29 C30 SING N N 30  
A1I9E C20 N21 DOUB Y N 31  
A1I9E C20 N19 SING Y N 32  
A1I9E C50 C48 SING N N 33  
A1I9E C50 C51 SING N N 34  
A1I9E C48 O47 DOUB N N 35  
A1I9E C48 O49 SING N N 36  
A1I9E C32 N31 SING N N 37  
A1I9E N21 C22 SING Y N 38  
A1I9E N19 C18 DOUB Y N 39  
A1I9E N31 C30 SING N N 40  
A1I9E C42 N36 SING N N 41  
A1I9E F24 C23 SING N N 42  
A1I9E C7  C8  DOUB Y N 43  
A1I9E C18 N36 SING N N 44  
A1I9E C18 C17 SING Y N 45  
A1I9E C22 C23 DOUB Y N 46  
A1I9E C22 C17 SING Y N 47  
A1I9E N36 C37 SING N N 48  
A1I9E C23 C14 SING Y N 49  
A1I9E C17 C16 DOUB Y N 50  
A1I9E C53 C8  SING Y N 51  
A1I9E C53 C13 SING Y N 52  
A1I9E C51 C54 SING N N 53  
A1I9E C8  C9  SING Y N 54  
A1I9E C14 C13 SING N N 55  
A1I9E C14 N15 DOUB Y N 56  
A1I9E C16 N15 SING Y N 57  
A1I9E C13 C12 DOUB Y N 58  
A1I9E C9  C10 DOUB Y N 59  
A1I9E C12 C10 SING Y N 60  
A1I9E C10 O11 SING N N 61  
A1I9E C1  H1  SING N N 62  
A1I9E C41 H2  SING N N 63  
A1I9E C42 H3  SING N N 64  
A1I9E C42 H4  SING N N 65  
A1I9E C46 H5  SING N N 66  
A1I9E C46 H6  SING N N 67  
A1I9E C51 H7  SING N N 68  
A1I9E C51 H8  SING N N 69  
A1I9E C52 H9  SING N N 70  
A1I9E C52 H10 SING N N 71  
A1I9E C52 H11 SING N N 72  
A1I9E C12 H12 SING N N 73  
A1I9E C16 H13 SING N N 74  
A1I9E C26 H14 SING N N 75  
A1I9E C26 H15 SING N N 76  
A1I9E C28 H16 SING N N 77  
A1I9E C28 H17 SING N N 78  
A1I9E C29 H18 SING N N 79  
A1I9E C29 H19 SING N N 80  
A1I9E C30 H20 SING N N 81  
A1I9E C30 H21 SING N N 82  
A1I9E C6  H22 SING N N 83  
A1I9E C7  H23 SING N N 84  
A1I9E C9  H24 SING N N 85  
A1I9E O11 H25 SING N N 86  
A1I9E C32 H27 SING N N 87  
A1I9E C32 H28 SING N N 88  
A1I9E C33 H29 SING N N 89  
A1I9E C35 H30 SING N N 90  
A1I9E C35 H31 SING N N 91  
A1I9E C37 H32 SING N N 92  
A1I9E C37 H33 SING N N 93  
A1I9E C38 H34 SING N N 94  
A1I9E C39 H35 SING N N 95  
A1I9E C39 H36 SING N N 96  
A1I9E C40 H37 SING N N 97  
A1I9E C40 H38 SING N N 98  
A1I9E O49 H39 SING N N 99  
A1I9E C54 H40 SING N N 100 
A1I9E C54 H41 SING N N 101 
A1I9E C54 H42 SING N N 102 
# 
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 
A1I9E InChI            InChI                1.06  "InChI=1S/C40H41F3N6O5/c1-4-27-30(42)10-7-22-13-26(50)14-28(32(22)27)34-33(43)35-29(17-44-34)36(46-38(45-35)54-21-40-11-6-12-48(40)18-23(41)15-40)47-19-24-8-9-25(20-47)49(24)31(51)16-39(3,5-2)37(52)53/h1,7,10,13-14,17,23-25,50H,5-6,8-9,11-12,15-16,18-21H2,2-3H3,(H,52,53)/t23-,24-,25+,39-,40+/m1/s1" 
A1I9E InChIKey         InChI                1.06  GINOIAWPJHXASS-SWJUONCMSA-N                                                                                                                                                                                                                                                                                 
A1I9E SMILES_CANONICAL CACTVS               3.385 "CC[C@](C)(CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78)C(O)=O"                                                                                                                                                                                     
A1I9E SMILES           CACTVS               3.385 "CC[C](C)(CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78)C(O)=O"                                                                                                                                                                                            
A1I9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@](C)(CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)O)C(=O)O"                                                                                                                                                                                    
A1I9E SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)(CC(=O)N1C2CCC1CN(C2)c3c4cnc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)O)C(=O)O"                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1I9E 
_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~{R})-2-ethyl-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-4-oxidanylidene-butanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I9E 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C46 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I9E "Create component" 2025-04-02 PDBE 
A1I9E "Modify PCM"       2025-04-03 PDBE 
A1I9E "Initial release"  2025-07-23 RCSB 
# 
