data_A1IYO
# 
_chem_comp.id                                    A1IYO 
_chem_comp.name                                  "(2~{S},4~{R})-~{N}-[[2-[2-[2-[4-[(6-bromanyl-3-methyl-5-oxidanylidene-4~{H}-imidazo[1,2-a]quinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H58 Br F N9 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        979.976 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYO 
_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        9HYN 
_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 
A1IYO C4   C1   C  0 1 Y N N N N N -39.048 -18.809 30.684 -10.164 -1.048  0.266  C4   A1IYO 1   
A1IYO C5   C2   C  0 1 Y N N N N N -38.295 -17.781 31.242 -9.966  0.272   -0.113 C5   A1IYO 2   
A1IYO C6   C3   C  0 1 Y N N N N N -38.898 -16.773 32.034 -10.890 1.255   0.279  C6   A1IYO 3   
A1IYO C8   C4   C  0 1 N N N N N N -36.207 -16.649 31.598 -8.703  1.954   -1.232 C8   A1IYO 4   
A1IYO C10  C5   C  0 1 N N N N N N -38.069 -15.686 32.601 -10.642 2.645   -0.144 C10  A1IYO 5   
A1IYO C17  C6   C  0 1 N N N N N N -33.562 -18.575 29.846 -5.756  0.379   -2.782 C17  A1IYO 6   
A1IYO C20  C7   C  0 1 N N N N N N -28.672 -15.820 32.636 6.474   3.851   -0.247 C20  A1IYO 7   
A1IYO C21  C8   C  0 1 N N N N N N -28.322 -15.635 30.189 8.050   3.339   -2.117 C21  A1IYO 8   
A1IYO C22  C9   C  0 1 N N N N N N -29.032 -15.010 31.390 7.942   3.855   -0.681 C22  A1IYO 9   
A1IYO C24  C10  C  0 1 N N N N N N -29.597 -10.728 35.719 13.468  4.687   0.246  C24  A1IYO 10  
A1IYO C28  C11  C  0 1 N N N N N N -28.890 -12.452 33.827 11.026  3.812   0.124  C28  A1IYO 11  
A1IYO C1   C12  C  0 1 Y N N N N N -40.288 -16.863 32.242 -12.000 0.903   1.044  C1   A1IYO 12  
A1IYO C2   C13  C  0 1 Y N N N N N -41.036 -17.889 31.686 -12.181 -0.415  1.411  C2   A1IYO 13  
A1IYO C3   C14  C  0 1 Y N N N N N -40.409 -18.872 30.935 -11.267 -1.383  1.024  C3   A1IYO 14  
A1IYO N7   N1   N  0 1 N N N N N N -36.901 -17.677 31.033 -8.873  0.654   -0.875 N7   A1IYO 15  
A1IYO N9   N2   N  0 1 N N N N N N -36.702 -15.703 32.344 -9.557  2.904   -0.877 N9   A1IYO 16  
A1IYO C11  C15  C  0 1 N N N N N N -36.051 -18.489 30.311 -7.819  -0.077  -1.397 C11  A1IYO 17  
A1IYO C12  C16  C  0 1 N N N N N N -34.796 -17.974 30.454 -7.022  0.757   -2.058 C12  A1IYO 18  
A1IYO N13  N3   N  0 1 N N N N N N -34.901 -16.821 31.224 -7.555  2.027   -1.968 N13  A1IYO 19  
A1IYO O14  O1   O  0 1 N N N N N N -38.550 -14.801 33.295 -11.413 3.539   0.168  O14  A1IYO 20  
A1IYO BR15 BR1  BR 0 0 N N N N N N -41.232 -15.598 33.296 -13.247 2.221   1.577  BR15 A1IYO 21  
A1IYO C16  C17  C  0 1 N N N N N N -33.820 -15.933 31.648 -6.988  3.242   -2.559 C16  A1IYO 22  
A1IYO O18  O2   O  0 1 N N N N N N -31.302 -11.882 23.031 2.084   -2.415  0.427  O18  A1IYO 23  
A1IYO C19  C18  C  0 1 N N N N N N -30.539 -15.115 31.164 8.491   5.281   -0.609 C19  A1IYO 24  
A1IYO C23  C19  C  0 1 N N N N N N -29.769 -12.109 36.290 12.983  4.903   -1.189 C23  A1IYO 25  
A1IYO F25  F1   F  0 1 N N N N N N -31.227 -11.909 34.357 12.892  2.445   -0.712 F25  A1IYO 26  
A1IYO O26  O3   O  0 1 N N N N N N -27.710 -12.470 34.142 10.686  4.730   0.840  O26  A1IYO 27  
A1IYO C27  C20  C  0 1 N N N N N N -29.901 -11.875 34.836 12.448  3.727   -0.369 C27  A1IYO 28  
A1IYO N29  N4   N  0 1 N N N N N N -29.364 -12.888 32.655 10.133  2.867   -0.230 N29  A1IYO 29  
A1IYO C30  C21  C  0 1 N N S N N N -28.597 -13.527 31.594 8.751   2.949   0.249  C30  A1IYO 30  
A1IYO O31  O4   O  0 1 N N N N N N -29.827 -12.097 30.142 8.461   0.758   -0.577 O31  A1IYO 31  
A1IYO O32  O5   O  0 1 N N N N N N -25.116 -10.832 29.773 7.348   0.873   4.214  O32  A1IYO 32  
A1IYO C33  C22  C  0 1 N N N N N N -28.755 -12.639 30.351 8.141   1.571   0.264  C33  A1IYO 33  
A1IYO N34  N5   N  0 1 N N N N N N -27.679 -12.399 29.571 7.241   1.242   1.211  N34  A1IYO 34  
A1IYO C35  C23  C  0 1 N N N N N N -26.316 -12.931 29.666 6.691   2.157   2.228  C35  A1IYO 35  
A1IYO C36  C24  C  0 1 N N R N N N -25.487 -11.908 28.912 6.240   1.236   3.388  C36  A1IYO 36  
A1IYO C37  C25  C  0 1 N N N N N N -26.425 -11.431 27.806 5.696   0.005   2.615  C37  A1IYO 37  
A1IYO O38  O6   O  0 1 N N N N N N -29.139 -13.090 27.225 5.811   0.266   -0.783 O38  A1IYO 38  
A1IYO C39  C26  C  0 1 N N S N N N -27.828 -11.480 28.432 6.641   -0.087  1.398  C39  A1IYO 39  
A1IYO C40  C27  C  0 1 N N N N N N -28.849 -11.905 27.376 5.859   -0.481  0.172  C40  A1IYO 40  
A1IYO N41  N6   N  0 1 N N N N N N -29.371 -10.920 26.643 5.215   -1.664  0.135  N41  A1IYO 41  
A1IYO C42  C28  C  0 1 N N N N N N -30.183 -11.156 25.458 4.455   -2.047  -1.058 C42  A1IYO 42  
A1IYO C43  C29  C  0 1 Y N N N N N -29.327 -11.291 21.744 2.095   -4.767  0.095  C43  A1IYO 43  
A1IYO C44  C30  C  0 1 Y N N N N N -30.010 -11.416 22.947 2.667   -3.522  -0.103 C44  A1IYO 44  
A1IYO C45  C31  C  0 1 Y N N N N N -29.417 -11.039 24.158 3.835   -3.404  -0.844 C45  A1IYO 45  
A1IYO C46  C32  C  0 1 Y N N N N N -28.114 -10.549 24.118 4.432   -4.528  -1.387 C46  A1IYO 46  
A1IYO C47  C33  C  0 1 Y N N N N N -27.419 -10.443 22.926 3.870   -5.773  -1.195 C47  A1IYO 47  
A1IYO C48  C34  C  0 1 Y N N N N N -28.025 -10.798 21.726 2.698   -5.902  -0.447 C48  A1IYO 48  
A1IYO C49  C35  C  0 1 N N N N N N -29.039 -9.636  18.868 1.792   -6.995  2.242  C49  A1IYO 49  
A1IYO C50  C36  C  0 1 Y N N N N N -27.702 -10.202 19.219 1.682   -7.747  0.941  C50  A1IYO 50  
A1IYO N51  N7   N  0 1 Y N N N N N -26.738 -10.248 18.234 1.172   -8.956  0.856  N51  A1IYO 51  
A1IYO C52  C37  C  0 1 Y N N N N N -25.638 -10.747 18.698 1.130   -9.500  -0.314 C52  A1IYO 52  
A1IYO S53  S1   S  0 1 Y N N N N N -25.654 -11.194 20.356 1.784   -8.441  -1.486 S53  A1IYO 53  
A1IYO C54  C38  C  0 1 Y N N N N N -27.297 -10.676 20.446 2.093   -7.235  -0.239 C54  A1IYO 54  
A1IYO C55  C39  C  0 1 N N N N N N -31.767 -12.844 22.062 0.884   -2.609  1.177  C55  A1IYO 55  
A1IYO C56  C40  C  0 1 N N N N N N -32.321 -13.993 22.803 0.379   -1.259  1.691  C56  A1IYO 56  
A1IYO C57  C41  C  0 1 N N N N N N -33.626 -17.737 27.598 -3.413  0.967   -2.967 C57  A1IYO 57  
A1IYO C58  C42  C  0 1 N N N N N N -33.071 -16.713 26.640 -2.255  1.666   -2.251 C58  A1IYO 58  
A1IYO O59  O7   O  0 1 N N N N N N -31.296 -14.526 23.636 0.003   -0.438  0.583  O59  A1IYO 59  
A1IYO C60  C43  C  0 1 N N N N N N -31.748 -14.887 24.929 -0.485  0.852   0.955  C60  A1IYO 60  
A1IYO C61  C44  C  0 1 N N N N N N -30.954 -16.076 25.408 -0.855  1.639   -0.304 C61  A1IYO 61  
A1IYO N62  N8   N  1 1 N N N N N N -31.599 -16.953 26.455 -1.978  0.979   -0.982 N62  A1IYO 62  
A1IYO C63  C45  C  0 1 N N N N N N -30.896 -16.894 27.777 -3.169  1.034   -0.124 C63  A1IYO 63  
A1IYO C64  C46  C  0 1 N N N N N N -31.527 -17.926 28.702 -4.334  0.330   -0.822 C64  A1IYO 64  
A1IYO N65  N9   N  0 1 N N N N N N -32.956 -17.650 28.893 -4.604  0.992   -2.106 N65  A1IYO 65  
A1IYO H68  H1   H  0 1 N N N N N N -38.575 -19.553 30.060 -9.461  -1.811  -0.035 H68  A1IYO 66  
A1IYO H74  H2   H  0 1 N N N N N N -33.832 -19.505 29.325 -5.644  -0.705  -2.779 H74  A1IYO 67  
A1IYO H73  H3   H  0 1 N N N N N N -32.838 -18.798 30.643 -5.805  0.736   -3.811 H73  A1IYO 68  
A1IYO H79  H4   H  0 1 N N N N N N -29.174 -15.386 33.514 6.102   2.827   -0.234 H79  A1IYO 69  
A1IYO H80  H5   H  0 1 N N N N N N -29.000 -16.861 32.504 6.390   4.281   0.752  H80  A1IYO 70  
A1IYO H78  H6   H  0 1 N N N N N N -27.583 -15.795 32.787 5.886   4.443   -0.948 H78  A1IYO 71  
A1IYO H82  H7   H  0 1 N N N N N N -27.233 -15.570 30.331 7.658   2.323   -2.168 H82  A1IYO 72  
A1IYO H83  H8   H  0 1 N N N N N N -28.617 -16.691 30.097 7.473   3.984   -2.780 H83  A1IYO 73  
A1IYO H81  H9   H  0 1 N N N N N N -28.605 -15.094 29.274 9.095   3.341   -2.426 H81  A1IYO 74  
A1IYO H87  H10  H  0 1 N N N N N N -28.601 -10.261 35.694 14.485  4.321   0.384  H87  A1IYO 75  
A1IYO H86  H11  H  0 1 N N N N N N -30.359 -9.956  35.903 13.111  5.380   1.008  H86  A1IYO 76  
A1IYO H66  H12  H  0 1 N N N N N N -42.105 -17.923 31.837 -13.039 -0.693  2.004  H66  A1IYO 77  
A1IYO H67  H13  H  0 1 N N N N N N -40.988 -19.695 30.542 -11.420 -2.411  1.319  H67  A1IYO 78  
A1IYO H69  H15  H  0 1 N N N N N N -36.326 -19.365 29.742 -7.670  -1.141  -1.285 H69  A1IYO 79  
A1IYO H70  H16  H  0 1 N N N N N N -34.235 -15.109 32.247 -7.451  3.425   -3.529 H70  A1IYO 80  
A1IYO H71  H17  H  0 1 N N N N N N -33.097 -16.499 32.254 -7.177  4.089   -1.900 H71  A1IYO 81  
A1IYO H72  H18  H  0 1 N N N N N N -33.314 -15.522 30.762 -5.913  3.115   -2.689 H72  A1IYO 82  
A1IYO H75  H19  H  0 1 N N N N N N -31.070 -14.670 32.018 7.914   5.926   -1.272 H75  A1IYO 83  
A1IYO H76  H20  H  0 1 N N N N N N -30.810 -14.577 30.244 8.414   5.649   0.414  H76  A1IYO 84  
A1IYO H77  H21  H  0 1 N N N N N N -30.822 -16.173 31.067 9.536   5.284   -0.918 H77  A1IYO 85  
A1IYO H85  H22  H  0 1 N N N N N N -30.657 -12.350 36.893 12.306  5.738   -1.371 H85  A1IYO 86  
A1IYO H84  H23  H  0 1 N N N N N N -28.899 -12.655 36.684 13.681  4.679   -1.995 H84  A1IYO 87  
A1IYO H88  H24  H  0 1 N N N N N N -30.342 -12.763 32.491 10.405  2.132   -0.803 H88  A1IYO 88  
A1IYO H89  H25  H  0 1 N N N N N N -27.533 -13.528 31.875 8.740   3.362   1.258  H89  A1IYO 89  
A1IYO H90  H26  H  0 1 N N N N N N -24.534 -11.155 30.451 7.782   1.624   4.642  H90  A1IYO 90  
A1IYO H92  H27  H  0 1 N N N N N N -26.246 -13.921 29.192 7.459   2.850   2.570  H92  A1IYO 91  
A1IYO H91  H28  H  0 1 N N N N N N -25.994 -13.003 30.715 5.839   2.705   1.824  H91  A1IYO 92  
A1IYO H93  H29  H  0 1 N N N N N N -24.603 -12.391 28.471 5.453   1.706   3.978  H93  A1IYO 93  
A1IYO H95  H30  H  0 1 N N N N N N -26.366 -12.099 26.934 5.761   -0.897  3.223  H95  A1IYO 94  
A1IYO H94  H31  H  0 1 N N N N N N -26.173 -10.405 27.500 4.669   0.181   2.294  H94  A1IYO 95  
A1IYO H96  H32  H  0 1 N N N N N N -28.089 -10.476 28.797 7.425   -0.818  1.592  H96  A1IYO 96  
A1IYO H97  H33  H  0 1 N N N N N N -29.196 -9.975  26.921 5.253   -2.262  0.898  H97  A1IYO 97  
A1IYO H99  H34  H  0 1 N N N N N N -31.001 -10.420 25.446 3.670   -1.314  -1.240 H99  A1IYO 98  
A1IYO H98  H35  H  0 1 N N N N N N -30.604 -12.170 25.522 5.124   -2.085  -1.918 H98  A1IYO 99  
A1IYO H100 H36  H  0 0 N N N N N N -29.807 -11.577 20.820 1.186   -4.860  0.671  H100 A1IYO 100 
A1IYO H101 H37  H  0 0 N N N N N N -27.635 -10.245 25.037 5.340   -4.430  -1.962 H101 A1IYO 101 
A1IYO H102 H38  H  0 0 N N N N N N -26.401 -10.083 22.928 4.338   -6.648  -1.621 H102 A1IYO 102 
A1IYO H105 H39  H  0 0 N N N N N N -29.041 -9.327  17.812 0.859   -6.465  2.436  H105 A1IYO 103 
A1IYO H103 H40  H  0 0 N N N N N N -29.814 -10.400 19.027 1.986   -7.697  3.053  H103 A1IYO 104 
A1IYO H104 H41  H  0 0 N N N N N N -29.247 -8.764  19.506 2.611   -6.278  2.179  H104 A1IYO 105 
A1IYO H106 H42  H  0 0 N N N N N N -24.762 -10.875 18.079 0.739   -10.484 -0.522 H106 A1IYO 106 
A1IYO H108 H43  H  0 0 N N N N N N -30.930 -13.174 21.430 0.125   -3.062  0.538  H108 A1IYO 107 
A1IYO H107 H44  H  0 0 N N N N N N -32.547 -12.393 21.431 1.087   -3.267  2.023  H107 A1IYO 108 
A1IYO H109 H45  H  0 0 N N N N N N -33.168 -13.663 23.422 -0.485  -1.416  2.336  H109 A1IYO 109 
A1IYO H110 H46  H  0 0 N N N N N N -32.662 -14.762 22.095 1.170   -0.767  2.256  H110 A1IYO 110 
A1IYO H111 H47  H  0 0 N N N N N N -34.702 -17.556 27.736 -3.629  1.485   -3.901 H111 A1IYO 111 
A1IYO H112 H48  H  0 0 N N N N N N -33.473 -18.743 27.180 -3.140  -0.067  -3.179 H112 A1IYO 112 
A1IYO H114 H49  H  0 0 N N N N N N -33.230 -15.704 27.048 -1.367  1.635   -2.882 H114 A1IYO 113 
A1IYO H113 H50  H  0 0 N N N N N N -33.583 -16.802 25.670 -2.524  2.703   -2.052 H113 A1IYO 114 
A1IYO H115 H51  H  0 0 N N N N N N -31.603 -14.043 25.620 -1.367  0.739   1.585  H115 A1IYO 115 
A1IYO H116 H52  H  0 0 N N N N N N -32.816 -15.148 24.888 0.288   1.388   1.505  H116 A1IYO 116 
A1IYO H117 H53  H  0 0 N N N N N N -30.740 -16.707 24.533 -1.143  2.653   -0.026 H117 A1IYO 117 
A1IYO H118 H54  H  0 0 N N N N N N -30.010 -15.698 25.827 0.004   1.676   -0.975 H118 A1IYO 118 
A1IYO H120 H56  H  0 0 N N N N N N -29.828 -17.121 27.641 -2.958  0.536   0.822  H120 A1IYO 119 
A1IYO H121 H57  H  0 0 N N N N N N -31.005 -15.889 28.212 -3.433  2.075   0.065  H121 A1IYO 120 
A1IYO H122 H58  H  0 0 N N N N N N -31.409 -18.926 28.260 -4.076  -0.714  -0.998 H122 A1IYO 121 
A1IYO H123 H59  H  0 0 N N N N N N -31.020 -17.894 29.678 -5.222  0.384   -0.191 H123 A1IYO 122 
A1IYO H119 H119 H  0 0 N N N N N N -31.506 -17.893 26.128 -1.741  0.016   -1.166 H119 A1IYO 123 
# 
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 
A1IYO N51 C52  DOUB Y N 1   
A1IYO N51 C50  SING Y N 2   
A1IYO C52 S53  SING Y N 3   
A1IYO C49 C50  SING N N 4   
A1IYO C50 C54  DOUB Y N 5   
A1IYO S53 C54  SING Y N 6   
A1IYO C54 C48  SING N N 7   
A1IYO C48 C43  DOUB Y N 8   
A1IYO C48 C47  SING Y N 9   
A1IYO C43 C44  SING Y N 10  
A1IYO C55 C56  SING N N 11  
A1IYO C55 O18  SING N N 12  
A1IYO C56 O59  SING N N 13  
A1IYO C47 C46  DOUB Y N 14  
A1IYO C44 O18  SING N N 15  
A1IYO C44 C45  DOUB Y N 16  
A1IYO O59 C60  SING N N 17  
A1IYO C46 C45  SING Y N 18  
A1IYO C45 C42  SING N N 19  
A1IYO C60 C61  SING N N 20  
A1IYO C61 N62  SING N N 21  
A1IYO C42 N41  SING N N 22  
A1IYO N62 C58  SING N N 23  
A1IYO N62 C63  SING N N 24  
A1IYO C58 C57  SING N N 25  
A1IYO N41 C40  SING N N 26  
A1IYO O38 C40  DOUB N N 27  
A1IYO C40 C39  SING N N 28  
A1IYO C57 N65  SING N N 29  
A1IYO C63 C64  SING N N 30  
A1IYO C37 C39  SING N N 31  
A1IYO C37 C36  SING N N 32  
A1IYO C39 N34  SING N N 33  
A1IYO C64 N65  SING N N 34  
A1IYO N65 C17  SING N N 35  
A1IYO C36 C35  SING N N 36  
A1IYO C36 O32  SING N N 37  
A1IYO N34 C35  SING N N 38  
A1IYO N34 C33  SING N N 39  
A1IYO C17 C12  SING N N 40  
A1IYO O31 C33  DOUB N N 41  
A1IYO C21 C22  SING N N 42  
A1IYO C11 C12  DOUB N N 43  
A1IYO C11 N7   SING N N 44  
A1IYO C33 C30  SING N N 45  
A1IYO C12 N13  SING N N 46  
A1IYO C4  C3   DOUB Y N 47  
A1IYO C4  C5   SING Y N 48  
A1IYO C3  C2   SING Y N 49  
A1IYO N7  C5   SING N N 50  
A1IYO N7  C8   SING N N 51  
A1IYO C19 C22  SING N N 52  
A1IYO N13 C8   SING N N 53  
A1IYO N13 C16  SING N N 54  
A1IYO C5  C6   DOUB Y N 55  
A1IYO C22 C30  SING N N 56  
A1IYO C22 C20  SING N N 57  
A1IYO C30 N29  SING N N 58  
A1IYO C8  N9   DOUB N N 59  
A1IYO C2  C1   DOUB Y N 60  
A1IYO C6  C1   SING Y N 61  
A1IYO C6  C10  SING N N 62  
A1IYO C1  BR15 SING N N 63  
A1IYO N9  C10  SING N N 64  
A1IYO C10 O14  DOUB N N 65  
A1IYO N29 C28  SING N N 66  
A1IYO C28 O26  DOUB N N 67  
A1IYO C28 C27  SING N N 68  
A1IYO F25 C27  SING N N 69  
A1IYO C27 C24  SING N N 70  
A1IYO C27 C23  SING N N 71  
A1IYO C24 C23  SING N N 72  
A1IYO C4  H68  SING N N 73  
A1IYO C17 H74  SING N N 74  
A1IYO C17 H73  SING N N 75  
A1IYO C20 H79  SING N N 76  
A1IYO C20 H80  SING N N 77  
A1IYO C20 H78  SING N N 78  
A1IYO C21 H82  SING N N 79  
A1IYO C21 H83  SING N N 80  
A1IYO C21 H81  SING N N 81  
A1IYO C24 H87  SING N N 82  
A1IYO C24 H86  SING N N 83  
A1IYO C2  H66  SING N N 84  
A1IYO C3  H67  SING N N 85  
A1IYO C11 H69  SING N N 86  
A1IYO C16 H70  SING N N 87  
A1IYO C16 H71  SING N N 88  
A1IYO C16 H72  SING N N 89  
A1IYO C19 H75  SING N N 90  
A1IYO C19 H76  SING N N 91  
A1IYO C19 H77  SING N N 92  
A1IYO C23 H85  SING N N 93  
A1IYO C23 H84  SING N N 94  
A1IYO N29 H88  SING N N 95  
A1IYO C30 H89  SING N N 96  
A1IYO O32 H90  SING N N 97  
A1IYO C35 H92  SING N N 98  
A1IYO C35 H91  SING N N 99  
A1IYO C36 H93  SING N N 100 
A1IYO C37 H95  SING N N 101 
A1IYO C37 H94  SING N N 102 
A1IYO C39 H96  SING N N 103 
A1IYO N41 H97  SING N N 104 
A1IYO C42 H99  SING N N 105 
A1IYO C42 H98  SING N N 106 
A1IYO C43 H100 SING N N 107 
A1IYO C46 H101 SING N N 108 
A1IYO C47 H102 SING N N 109 
A1IYO C49 H105 SING N N 110 
A1IYO C49 H103 SING N N 111 
A1IYO C49 H104 SING N N 112 
A1IYO C52 H106 SING N N 113 
A1IYO C55 H108 SING N N 114 
A1IYO C55 H107 SING N N 115 
A1IYO C56 H109 SING N N 116 
A1IYO C56 H110 SING N N 117 
A1IYO C57 H111 SING N N 118 
A1IYO C57 H112 SING N N 119 
A1IYO C58 H114 SING N N 120 
A1IYO C58 H113 SING N N 121 
A1IYO C60 H115 SING N N 122 
A1IYO C60 H116 SING N N 123 
A1IYO C61 H117 SING N N 124 
A1IYO C61 H118 SING N N 125 
A1IYO C63 H120 SING N N 126 
A1IYO C63 H121 SING N N 127 
A1IYO C64 H122 SING N N 128 
A1IYO C64 H123 SING N N 129 
A1IYO N62 H119 SING N N 130 
# 
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 
A1IYO InChI            InChI                1.06  "InChI=1S/C46H57BrFN9O7S/c1-28-38(65-27-50-28)29-9-10-30(23-49-40(59)35-22-32(58)26-56(35)42(61)39(45(2,3)4)51-43(62)46(48)11-12-46)36(21-29)64-20-19-63-18-17-54-13-15-55(16-14-54)24-31-25-57-34-8-6-7-33(47)37(34)41(60)52-44(57)53(31)5/h6-10,21,25,27,32,35,39,58H,11-20,22-24,26H2,1-5H3,(H,49,59)(H,51,62)/p+1/t32-,35+,39-/m1/s1" 
A1IYO InChIKey         InChI                1.06  AFAQQYLJIDYMCN-MNYREFGISA-O                                                                                                                                                                                                                                                                                                               
A1IYO SMILES_CANONICAL CACTVS               3.385 "CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4"                                                                                                                                                                                                   
A1IYO SMILES           CACTVS               3.385 "CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[CH]6C[CH](O)CN6C(=O)[CH](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4"                                                                                                                                                                                                         
A1IYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(c(c2)OCCOCC[NH+]3CCN(CC3)CC4=CN5c6cccc(c6C(=O)N=C5N4C)Br)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O"                                                                                                                                                                                                   
A1IYO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(c(c2)OCCOCC[NH+]3CCN(CC3)CC4=CN5c6cccc(c6C(=O)N=C5N4C)Br)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O"                                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IYO 
_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})-~{N}-[[2-[2-[2-[4-[(6-bromanyl-3-methyl-5-oxidanylidene-imidazo[1,2-a]quinazolin-2-yl)methyl]piperazin-1-ium-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-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 
A1IYO "Create component" 2025-01-14 PDBE 
A1IYO "Modify charge"    2025-01-16 PDBE 
A1IYO "Initial release"  2025-10-22 RCSB 
# 
