data_A1IYB
# 
_chem_comp.id                                    A1IYB 
_chem_comp.name                                  "(2~{S},4~{R})-~{N}-[(1~{R})-2-[2-[4-[4-bromanyl-7-cyclopentyl-5-oxidanylidene-10-[[(2~{S})-oxolan-2-yl]methoxy]-6~{H}-benzimidazolo[1,2-a]quinazolin-9-yl]piperidin-1-yl]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H77 Br N9 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-01-09 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        1164.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYB 
_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        9HYB 
_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 
A1IYB C4   C1  C  0 1 Y N N N N N 50.343 26.517 64.347 -5.484 3.524   -0.239 C4   A1IYB 1   
A1IYB C5   C2  C  0 1 Y N N N N N 50.641 25.770 63.211 -6.877 3.607   -0.266 C5   A1IYB 2   
A1IYB C6   C3  C  0 1 Y N N N N N 51.978 25.499 62.930 -7.636 2.773   0.556  C6   A1IYB 3   
A1IYB C7   C4  C  0 1 Y N N N N N 52.982 25.982 63.749 -7.006 1.873   1.390  C7   A1IYB 4   
A1IYB C8   C5  C  0 1 Y N N N N N 49.564 25.221 62.364 -7.546 4.575   -1.163 C8   A1IYB 5   
A1IYB C17  C6  C  0 1 N N N N N N 50.206 22.749 62.171 -6.240 3.964   -3.218 C17  A1IYB 6   
A1IYB C20  C7  C  0 1 Y N N N N N 68.311 31.381 65.980 8.943  0.240   -2.388 C20  A1IYB 7   
A1IYB C21  C8  C  0 1 Y N N N N N 67.717 30.826 67.098 7.976  1.222   -2.530 C21  A1IYB 8   
A1IYB C22  C9  C  0 1 Y N N N N N 66.374 30.490 67.095 6.932  1.317   -1.630 C22  A1IYB 9   
A1IYB C24  C10 C  0 1 Y N N N N N 66.186 31.274 64.801 7.820  -0.580  -0.435 C24  A1IYB 10  
A1IYB C1   C11 C  0 1 N N N N N N 55.210 25.755 68.783 -3.192 3.328   4.447  C1   A1IYB 11  
A1IYB C2   C12 C  0 1 Y N N N N N 52.689 26.763 64.859 -5.624 1.796   1.413  C2   A1IYB 12  
A1IYB C3   C13 C  0 1 Y N N N N N 51.354 26.991 65.165 -4.866 2.620   0.600  C3   A1IYB 13  
A1IYB C9   C14 C  0 1 N N R N N N 53.798 27.223 65.784 -4.943 0.811   2.327  C9   A1IYB 14  
A1IYB N10  N1  N  0 1 N N N N N N 53.394 28.321 66.657 -3.756 0.268   1.662  N10  A1IYB 15  
A1IYB C11  C15 C  0 1 N N N N N N 54.281 26.022 66.582 -4.526 1.517   3.618  C11  A1IYB 16  
A1IYB O12  O1  O  0 1 N N N N N N 55.188 26.491 67.568 -3.687 2.630   3.303  O12  A1IYB 17  
A1IYB S13  S1  S  0 1 Y N N N N N 48.297 26.262 61.814 -8.823 5.700   -0.708 S13  A1IYB 18  
A1IYB C14  C16 C  0 1 Y N N N N N 47.587 24.911 61.021 -8.883 6.294   -2.309 C14  A1IYB 19  
A1IYB N15  N2  N  0 1 Y N N N N N 48.215 23.785 61.142 -8.022 5.680   -3.049 N15  A1IYB 20  
A1IYB C16  C17 C  0 1 Y N N N N N 49.349 23.944 61.914 -7.282 4.757   -2.474 C16  A1IYB 21  
A1IYB C18  C18 C  0 1 N N N N N N 55.937 26.600 69.786 -2.230 4.429   3.997  C18  A1IYB 22  
A1IYB C19  C19 C  0 1 Y N N N N N 67.554 31.603 64.842 8.872  -0.663  -1.345 C19  A1IYB 23  
A1IYB C23  C20 C  0 1 Y N N N N N 65.596 30.702 65.958 6.847  0.423   -0.574 C23  A1IYB 24  
A1IYB C25  C21 C  0 1 N N N N N N 65.366 31.505 63.595 7.705  -1.521  0.693  C25  A1IYB 25  
A1IYB N26  N3  N  0 1 N N N N N N 64.029 31.145 63.642 6.667  -1.394  1.543  N26  A1IYB 26  
A1IYB C27  C22 C  0 1 Y N N N N N 63.527 30.627 64.732 5.718  -0.402  1.375  C27  A1IYB 27  
A1IYB N28  N4  N  0 1 Y N N N N N 64.199 30.371 65.908 5.804  0.492   0.344  N28  A1IYB 28  
A1IYB C29  C23 C  0 1 Y N N N N N 63.293 29.798 66.829 4.727  1.358   0.450  C29  A1IYB 29  
A1IYB C30  C24 C  0 1 Y N N N N N 63.434 29.368 68.145 4.292  2.446   -0.291 C30  A1IYB 30  
A1IYB C31  C25 C  0 1 Y N N N N N 62.313 28.850 68.785 3.144  3.120   0.085  C31  A1IYB 31  
A1IYB C32  C26 C  0 1 Y N N N N N 61.061 28.787 68.156 2.424  2.710   1.203  C32  A1IYB 32  
A1IYB C33  C27 C  0 1 Y N N N N N 60.945 29.210 66.830 2.844  1.632   1.948  C33  A1IYB 33  
A1IYB C34  C28 C  0 1 Y N N N N N 62.063 29.719 66.187 4.003  0.942   1.579  C34  A1IYB 34  
A1IYB N35  N5  N  1 1 Y N N N N N 62.212 30.251 64.900 4.653  -0.131  2.098  N35  A1IYB 35  
A1IYB C36  C29 C  0 1 N N N N N N 61.181 30.338 63.834 4.233  -0.875  3.288  C36  A1IYB 36  
A1IYB C37  C30 C  0 1 N N N N N N 60.677 28.981 63.338 2.693  -0.917  3.368  C37  A1IYB 37  
A1IYB C38  C31 C  0 1 N N N N N N 59.277 29.262 62.861 2.316  -2.272  2.719  C38  A1IYB 38  
A1IYB C39  C32 C  0 1 N N N N N N 58.745 30.234 63.843 3.441  -3.214  3.217  C39  A1IYB 39  
A1IYB C40  C33 C  0 1 N N N N N N 59.924 31.121 64.235 4.708  -2.335  3.192  C40  A1IYB 40  
A1IYB C41  C34 C  0 1 N N N N N N 59.868 28.196 68.888 1.174  3.453   1.602  C41  A1IYB 41  
A1IYB C42  C35 C  0 1 N N N N N N 59.440 26.845 68.317 1.379  4.097   2.976  C42  A1IYB 42  
A1IYB C43  C36 C  0 1 N N N N N N 58.309 26.260 69.151 0.087  4.799   3.402  C43  A1IYB 43  
A1IYB N44  N6  N  0 1 N N N N N N 57.152 27.208 69.147 -1.007 3.820   3.458  N44  A1IYB 44  
A1IYB C45  C37 C  0 1 N N N N N N 57.547 28.512 69.765 -1.253 3.223   2.140  C45  A1IYB 45  
A1IYB C46  C38 C  0 1 N N N N N N 58.663 29.136 68.934 -0.001 2.475   1.676  C46  A1IYB 46  
A1IYB O47  O2  O  0 1 N N N N N N 62.316 28.392 70.079 2.717  4.187   -0.641 O47  A1IYB 47  
A1IYB O48  O3  O  0 1 N N N N N N 65.838 31.992 62.571 8.532  -2.399  0.853  O48  A1IYB 48  
A1IYB BR49 BR1 BR 0 0 N N N N N N 68.450 32.370 63.356 10.185 -2.012  -1.163 BR49 A1IYB 49  
A1IYB C50  C39 C  0 1 N N N N N N 63.510 28.345 70.866 3.501  4.555   -1.778 C50  A1IYB 50  
A1IYB C51  C40 C  0 1 N N S N N N 63.192 27.487 72.062 2.869  5.767   -2.463 C51  A1IYB 51  
A1IYB C52  C41 C  0 1 N N N N N N 64.403 27.179 72.924 3.629  6.106   -3.765 C52  A1IYB 52  
A1IYB C53  C42 C  0 1 N N N N N N 64.210 25.740 73.341 3.620  7.650   -3.815 C53  A1IYB 53  
A1IYB C54  C43 C  0 1 N N N N N N 63.518 25.162 72.154 2.856  8.062   -2.537 C54  A1IYB 54  
A1IYB O55  O4  O  0 1 N N N N N N 62.713 26.209 71.608 3.011  6.943   -1.637 O55  A1IYB 55  
A1IYB C56  C44 C  0 1 N N N N N N 59.525 34.045 71.402 -5.243 -9.205  0.191  C56  A1IYB 56  
A1IYB C57  C45 C  0 1 N N N N N N 58.665 32.006 72.352 -3.236 -9.576  1.494  C57  A1IYB 57  
A1IYB C58  C46 C  0 1 N N N N N N 56.354 33.709 72.992 -1.668 -8.954  -0.626 C58  A1IYB 58  
A1IYB C59  C47 C  0 1 N N N N N N 57.052 34.970 72.608 -2.728 -9.632  -1.497 C59  A1IYB 59  
A1IYB N60  N7  N  0 1 N N N N N N 58.385 33.130 71.458 -3.924 -8.674  0.560  N60  A1IYB 60  
A1IYB O61  O5  O  0 1 N N N N N N 55.174 34.590 70.501 -3.271 -7.052  -2.545 O61  A1IYB 61  
A1IYB C62  C48 C  0 1 N N N N N N 57.071 33.791 71.670 -3.104 -8.425  -0.633 C62  A1IYB 62  
A1IYB C63  C49 C  0 1 N N N N N N 56.176 33.896 70.417 -3.361 -7.118  -1.337 C63  A1IYB 63  
A1IYB C64  C50 C  0 1 N N N N N N 57.889 32.769 66.732 -6.277 -4.827  -0.725 C64  A1IYB 64  
A1IYB C65  C51 C  0 1 N N N N N N 55.891 33.643 65.548 -5.479 -5.679  -2.935 C65  A1IYB 65  
A1IYB C66  C52 C  0 1 N N N N N N 57.169 35.120 67.080 -5.466 -3.225  -2.463 C66  A1IYB 66  
A1IYB C67  C53 C  0 1 N N N N N N 56.672 33.689 66.863 -5.267 -4.615  -1.855 C67  A1IYB 67  
A1IYB N68  N8  N  0 1 N N N N N N 56.498 33.211 69.312 -3.690 -6.022  -0.625 N68  A1IYB 68  
A1IYB C69  C54 C  0 1 N N S N N N 55.761 33.281 68.059 -3.847 -4.730  -1.298 C69  A1IYB 69  
A1IYB O70  O6  O  0 1 N N N N N N 55.668 30.902 68.104 -3.917 -3.756  0.850  O70  A1IYB 70  
A1IYB C71  C55 C  0 1 N N N N N N 55.050 31.930 67.885 -3.602 -3.617  -0.313 C71  A1IYB 71  
A1IYB O72  O7  O  0 1 N N N N N N 54.394 29.989 65.499 -4.960 -1.281  0.627  O72  A1IYB 72  
A1IYB C73  C56 C  0 1 N N N N N N 53.685 29.609 66.428 -3.872 -0.784  0.827  C73  A1IYB 73  
A1IYB O74  O8  O  0 1 N N N N N N 51.100 32.379 68.827 -0.298 -1.700  -1.771 O74  A1IYB 74  
A1IYB C75  C57 C  0 1 N N N N N N 51.656 30.994 66.924 -2.016 -0.263  -0.759 C75  A1IYB 75  
A1IYB C76  C58 C  0 1 N N S N N N 53.063 30.610 67.402 -2.651 -1.342  0.143  C76  A1IYB 76  
A1IYB N77  N9  N  0 1 N N N N N N 53.750 31.907 67.520 -3.033 -2.466  -0.724 N77  A1IYB 77  
A1IYB C78  C59 C  0 1 N N N N N N 52.840 33.032 67.263 -2.691 -2.127  -2.117 C78  A1IYB 78  
A1IYB C79  C60 C  0 1 N N R N N N 51.464 32.409 67.445 -1.561 -1.073  -2.002 C79  A1IYB 79  
A1IYB H83  H1  H  0 1 N N N N N N 49.313 26.729 64.593 -4.891 4.164   -0.876 H83  A1IYB 80  
A1IYB H84  H2  H  0 1 N N N N N N 52.233 24.906 62.064 -8.714 2.832   0.539  H84  A1IYB 81  
A1IYB H85  H3  H  0 1 N N N N N N 54.011 25.748 63.521 -7.592 1.227   2.027  H85  A1IYB 82  
A1IYB H91  H4  H  0 1 N N N N N N 49.771 21.871 61.672 -5.264 4.432   -3.087 H91  A1IYB 83  
A1IYB H92  H5  H  0 1 N N N N N N 51.217 22.931 61.777 -6.209 2.947   -2.827 H92  A1IYB 84  
A1IYB H93  H6  H  0 1 N N N N N N 50.263 22.565 63.254 -6.490 3.938   -4.279 H93  A1IYB 85  
A1IYB H96  H7  H  0 1 N N N N N N 69.359 31.640 65.994 9.753  0.176   -3.099 H96  A1IYB 86  
A1IYB H97  H8  H  0 1 N N N N N N 68.308 30.652 67.985 8.040  1.920   -3.351 H97  A1IYB 87  
A1IYB H98  H9  H  0 1 N N N N N N 65.926 30.061 67.979 6.184  2.087   -1.749 H98  A1IYB 88  
A1IYB H80  H10 H  0 1 N N N N N N 54.183 25.559 69.126 -4.026 3.774   4.990  H80  A1IYB 89  
A1IYB H81  H11 H  0 1 N N N N N N 55.737 24.800 68.638 -2.666 2.630   5.099  H81  A1IYB 90  
A1IYB H82  H12 H  0 1 N N N N N N 51.100 27.547 66.055 -3.789 2.552   0.619  H82  A1IYB 91  
A1IYB H86  H13 H  0 1 N N N N N N 54.635 27.566 65.158 -5.630 -0.002  2.563  H86  A1IYB 92  
A1IYB H87  H14 H  0 1 N N N N N N 52.867 28.098 67.477 -2.885 0.666   1.822  H87  A1IYB 93  
A1IYB H88  H15 H  0 1 N N N N N N 53.426 25.526 67.066 -5.414 1.869   4.143  H88  A1IYB 94  
A1IYB H89  H16 H  0 1 N N N N N N 54.789 25.310 65.915 -3.980 0.820   4.254  H89  A1IYB 95  
A1IYB H90  H17 H  0 1 N N N N N N 46.671 24.997 60.455 -9.551 7.070   -2.655 H90  A1IYB 96  
A1IYB H94  H18 H  0 1 N N N N N N 55.271 27.400 70.141 -2.706 5.034   3.224  H94  A1IYB 97  
A1IYB H95  H19 H  0 1 N N N N N N 56.245 25.974 70.637 -1.977 5.061   4.848  H95  A1IYB 98  
A1IYB H1   H20 H  0 1 N N N N N N 63.447 31.282 62.840 6.584  -2.010  2.287  H1   A1IYB 99  
A1IYB H99  H21 H  0 1 N N N N N N 64.384 29.434 68.654 4.848  2.767   -1.160 H99  A1IYB 100 
A1IYB H100 H22 H  0 0 N N N N N N 59.999 29.142 66.313 2.281  1.320   2.815  H100 A1IYB 101 
A1IYB H101 H23 H  0 0 N N N N N N 61.628 30.856 62.973 4.641  -0.407  4.184  H101 A1IYB 102 
A1IYB H103 H24 H  0 0 N N N N N N 60.671 28.244 64.155 2.363  -0.887  4.406  H103 A1IYB 103 
A1IYB H102 H25 H  0 0 N N N N N N 61.303 28.609 62.514 2.259  -0.090  2.807  H102 A1IYB 104 
A1IYB H104 H26 H  0 0 N N N N N N 59.289 29.696 61.850 1.343  -2.612  3.073  H104 A1IYB 105 
A1IYB H105 H27 H  0 0 N N N N N N 58.674 28.342 62.858 2.328  -2.197  1.632  H105 A1IYB 106 
A1IYB H106 H28 H  0 0 N N N N N N 57.946 30.838 63.389 3.232  -3.554  4.231  H106 A1IYB 107 
A1IYB H107 H29 H  0 0 N N N N N N 58.351 29.709 64.726 3.553  -4.064  2.543  H107 A1IYB 108 
A1IYB H108 H30 H  0 0 N N N N N N 59.919 31.310 65.319 5.252  -2.490  2.260  H108 A1IYB 109 
A1IYB H109 H31 H  0 0 N N N N N N 59.880 32.079 63.696 5.347  -2.576  4.042  H109 A1IYB 110 
A1IYB H110 H32 H  0 0 N N N N N N 60.180 28.022 69.928 0.959  4.226   0.864  H110 A1IYB 111 
A1IYB H111 H33 H  0 0 N N N N N N 59.096 26.980 67.281 1.633  3.328   3.705  H111 A1IYB 112 
A1IYB H112 H34 H  0 0 N N N N N N 60.297 26.156 68.332 2.187  4.827   2.919  H112 A1IYB 113 
A1IYB H113 H35 H  0 0 N N N N N N 57.996 25.296 68.722 0.225  5.246   4.387  H113 A1IYB 114 
A1IYB H114 H36 H  0 0 N N N N N N 58.655 26.107 70.184 -0.159 5.577   2.680  H114 A1IYB 115 
A1IYB H117 H38 H  0 0 N N N N N N 57.903 28.341 70.792 -2.089 2.526   2.207  H117 A1IYB 116 
A1IYB H116 H39 H  0 0 N N N N N N 56.680 29.188 69.785 -1.492 4.009   1.424  H116 A1IYB 117 
A1IYB H118 H40 H  0 0 N N N N N N 58.964 30.092 69.387 -0.179 2.045   0.690  H118 A1IYB 118 
A1IYB H119 H41 H  0 0 N N N N N N 58.300 29.313 67.911 0.231  1.680   2.384  H119 A1IYB 119 
A1IYB H120 H42 H  0 0 N N N N N N 64.332 27.900 70.286 4.512  4.805   -1.455 H120 A1IYB 120 
A1IYB H121 H43 H  0 0 N N N N N N 63.794 29.358 71.188 3.540  3.720   -2.478 H121 A1IYB 121 
A1IYB H122 H44 H  0 0 N N N N N N 62.428 27.986 72.676 1.818  5.576   -2.677 H122 A1IYB 122 
A1IYB H123 H45 H  0 0 N N N N N N 65.332 27.296 72.347 4.652  5.731   -3.719 H123 A1IYB 123 
A1IYB H124 H46 H  0 0 N N N N N N 64.433 27.839 73.804 3.109  5.693   -4.629 H124 A1IYB 124 
A1IYB H126 H47 H  0 0 N N N N N N 63.585 25.666 74.243 4.638  8.039   -3.793 H126 A1IYB 125 
A1IYB H125 H48 H  0 0 N N N N N N 65.175 25.244 73.522 3.098  8.000   -4.705 H125 A1IYB 126 
A1IYB H128 H49 H  0 0 N N N N N N 62.886 24.315 72.457 3.296  8.961   -2.105 H128 A1IYB 127 
A1IYB H127 H50 H  0 0 N N N N N N 64.255 24.822 71.412 1.802  8.226   -2.762 H127 A1IYB 128 
A1IYB H129 H51 H  0 0 N N N N N N 60.450 33.470 71.243 -5.123 -10.186 -0.270 H129 A1IYB 129 
A1IYB H130 H52 H  0 0 N N N N N N 59.386 34.753 70.572 -5.861 -9.296  1.084  H130 A1IYB 130 
A1IYB H131 H53 H  0 0 N N N N N N 59.596 34.600 72.349 -5.722 -8.528  -0.516 H131 A1IYB 131 
A1IYB H134 H54 H  0 0 N N N N N N 57.796 31.332 72.378 -3.101 -10.550 1.024  H134 A1IYB 132 
A1IYB H132 H55 H  0 0 N N N N N N 59.544 31.456 71.985 -2.262 -9.158  1.751  H132 A1IYB 133 
A1IYB H133 H56 H  0 0 N N N N N N 58.866 32.385 73.365 -3.833 -9.687  2.398  H133 A1IYB 134 
A1IYB H136 H57 H  0 0 N N N N N N 55.255 33.676 73.019 -1.332 -9.487  0.264  H136 A1IYB 135 
A1IYB H135 H58 H  0 0 N N N N N N 56.760 33.081 73.799 -0.909 -8.357  -1.131 H135 A1IYB 136 
A1IYB H138 H59 H  0 0 N N N N N N 57.972 35.270 73.132 -2.667 -9.479  -2.574 H138 A1IYB 137 
A1IYB H137 H60 H  0 0 N N N N N N 56.467 35.866 72.352 -3.090 -10.610 -1.180 H137 A1IYB 138 
A1IYB H140 H62 H  0 0 N N N N N N 58.466 32.787 67.669 -6.135 -5.818  -0.292 H140 A1IYB 139 
A1IYB H141 H63 H  0 0 N N N N N N 57.552 31.742 66.529 -6.126 -4.070  0.044  H141 A1IYB 140 
A1IYB H139 H64 H  0 0 N N N N N N 58.524 33.117 65.904 -7.289 -4.745  -1.122 H139 A1IYB 141 
A1IYB H144 H65 H  0 0 N N N N N N 55.011 34.298 65.621 -6.491 -5.597  -3.331 H144 A1IYB 142 
A1IYB H142 H66 H  0 0 N N N N N N 56.537 33.986 64.726 -4.760 -5.528  -3.740 H142 A1IYB 143 
A1IYB H143 H67 H  0 0 N N N N N N 55.564 32.611 65.352 -5.338 -6.669  -2.502 H143 A1IYB 144 
A1IYB H146 H68 H  0 0 N N N N N N 57.734 35.174 68.022 -5.406 -2.473  -1.676 H146 A1IYB 145 
A1IYB H147 H69 H  0 0 N N N N N N 57.822 35.412 66.244 -4.689 -3.038  -3.204 H147 A1IYB 146 
A1IYB H145 H70 H  0 0 N N N N N N 56.308 35.803 67.129 -6.444 -3.174  -2.940 H145 A1IYB 147 
A1IYB H148 H71 H  0 0 N N N N N N 57.298 32.612 69.350 -3.822 -6.088  0.334  H148 A1IYB 148 
A1IYB H149 H72 H  0 0 N N N N N N 54.984 34.053 68.155 -3.129 -4.657  -2.115 H149 A1IYB 149 
A1IYB H150 H73 H  0 0 N N N N N N 50.982 33.267 69.143 0.028  -2.218  -2.520 H150 A1IYB 150 
A1IYB H151 H74 H  0 0 N N N N N N 51.596 30.970 65.826 -2.753 0.489   -1.038 H151 A1IYB 151 
A1IYB H152 H75 H  0 0 N N N N N N 50.901 30.316 67.347 -1.160 0.198   -0.265 H152 A1IYB 152 
A1IYB H153 H76 H  0 0 N N N N N N 52.985 30.141 68.394 -1.928 -1.674  0.888  H153 A1IYB 153 
A1IYB H155 H77 H  0 0 N N N N N N 52.967 33.418 66.241 -2.333 -3.010  -2.645 H155 A1IYB 154 
A1IYB H154 H78 H  0 0 N N N N N N 53.004 33.846 67.985 -3.555 -1.702  -2.628 H154 A1IYB 155 
A1IYB H156 H79 H  0 0 N N N N N N 50.718 32.943 66.838 -1.525 -0.441  -2.889 H156 A1IYB 156 
# 
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 
A1IYB C14  N15  DOUB Y N 1   
A1IYB C14  S13  SING Y N 2   
A1IYB N15  C16  SING Y N 3   
A1IYB S13  C8   SING Y N 4   
A1IYB C16  C17  SING N N 5   
A1IYB C16  C8   DOUB Y N 6   
A1IYB C8   C5   SING N N 7   
A1IYB O48  C25  DOUB N N 8   
A1IYB C38  C37  SING N N 9   
A1IYB C38  C39  SING N N 10  
A1IYB C6   C5   DOUB Y N 11  
A1IYB C6   C7   SING Y N 12  
A1IYB C5   C4   SING Y N 13  
A1IYB C37  C36  SING N N 14  
A1IYB BR49 C19  SING N N 15  
A1IYB C25  N26  SING N N 16  
A1IYB C25  C24  SING N N 17  
A1IYB N26  C27  SING N N 18  
A1IYB C7   C2   DOUB Y N 19  
A1IYB C36  C40  SING N N 20  
A1IYB C36  N35  SING N N 21  
A1IYB C39  C40  SING N N 22  
A1IYB C4   C3   DOUB Y N 23  
A1IYB C27  N35  DOUB Y N 24  
A1IYB C27  N28  SING Y N 25  
A1IYB C24  C19  DOUB Y N 26  
A1IYB C24  C23  SING Y N 27  
A1IYB C19  C20  SING Y N 28  
A1IYB C2   C3   SING Y N 29  
A1IYB C2   C9   SING N N 30  
A1IYB N35  C34  SING Y N 31  
A1IYB O72  C73  DOUB N N 32  
A1IYB C65  C67  SING N N 33  
A1IYB C9   C11  SING N N 34  
A1IYB C9   N10  SING N N 35  
A1IYB N28  C23  SING N N 36  
A1IYB N28  C29  SING Y N 37  
A1IYB C23  C22  DOUB Y N 38  
A1IYB C20  C21  DOUB Y N 39  
A1IYB C34  C29  DOUB Y N 40  
A1IYB C34  C33  SING Y N 41  
A1IYB C73  N10  SING N N 42  
A1IYB C73  C76  SING N N 43  
A1IYB C11  O12  SING N N 44  
A1IYB C64  C67  SING N N 45  
A1IYB C29  C30  SING Y N 46  
A1IYB C33  C32  DOUB Y N 47  
A1IYB C67  C66  SING N N 48  
A1IYB C67  C69  SING N N 49  
A1IYB C75  C76  SING N N 50  
A1IYB C75  C79  SING N N 51  
A1IYB C22  C21  SING Y N 52  
A1IYB C78  C79  SING N N 53  
A1IYB C78  N77  SING N N 54  
A1IYB C76  N77  SING N N 55  
A1IYB C79  O74  SING N N 56  
A1IYB N77  C71  SING N N 57  
A1IYB O12  C1   SING N N 58  
A1IYB C71  C69  SING N N 59  
A1IYB C71  O70  DOUB N N 60  
A1IYB C69  N68  SING N N 61  
A1IYB C30  C31  DOUB Y N 62  
A1IYB C32  C31  SING Y N 63  
A1IYB C32  C41  SING N N 64  
A1IYB C42  C41  SING N N 65  
A1IYB C42  C43  SING N N 66  
A1IYB C1   C18  SING N N 67  
A1IYB C31  O47  SING N N 68  
A1IYB C41  C46  SING N N 69  
A1IYB C46  C45  SING N N 70  
A1IYB N44  C43  SING N N 71  
A1IYB N44  C45  SING N N 72  
A1IYB N44  C18  SING N N 73  
A1IYB N68  C63  SING N N 74  
A1IYB O47  C50  SING N N 75  
A1IYB C63  O61  DOUB N N 76  
A1IYB C63  C62  SING N N 77  
A1IYB C50  C51  SING N N 78  
A1IYB C56  N60  SING N N 79  
A1IYB N60  C62  SING N N 80  
A1IYB N60  C57  SING N N 81  
A1IYB O55  C51  SING N N 82  
A1IYB O55  C54  SING N N 83  
A1IYB C62  C59  SING N N 84  
A1IYB C62  C58  SING N N 85  
A1IYB C51  C52  SING N N 86  
A1IYB C54  C53  SING N N 87  
A1IYB C59  C58  SING N N 88  
A1IYB C52  C53  SING N N 89  
A1IYB C4   H83  SING N N 90  
A1IYB C6   H84  SING N N 91  
A1IYB C7   H85  SING N N 92  
A1IYB C17  H91  SING N N 93  
A1IYB C17  H92  SING N N 94  
A1IYB C17  H93  SING N N 95  
A1IYB C20  H96  SING N N 96  
A1IYB C21  H97  SING N N 97  
A1IYB C22  H98  SING N N 98  
A1IYB C1   H80  SING N N 99  
A1IYB C1   H81  SING N N 100 
A1IYB C3   H82  SING N N 101 
A1IYB C9   H86  SING N N 102 
A1IYB N10  H87  SING N N 103 
A1IYB C11  H88  SING N N 104 
A1IYB C11  H89  SING N N 105 
A1IYB C14  H90  SING N N 106 
A1IYB C18  H94  SING N N 107 
A1IYB C18  H95  SING N N 108 
A1IYB N26  H1   SING N N 109 
A1IYB C30  H99  SING N N 110 
A1IYB C33  H100 SING N N 111 
A1IYB C36  H101 SING N N 112 
A1IYB C37  H103 SING N N 113 
A1IYB C37  H102 SING N N 114 
A1IYB C38  H104 SING N N 115 
A1IYB C38  H105 SING N N 116 
A1IYB C39  H106 SING N N 117 
A1IYB C39  H107 SING N N 118 
A1IYB C40  H108 SING N N 119 
A1IYB C40  H109 SING N N 120 
A1IYB C41  H110 SING N N 121 
A1IYB C42  H111 SING N N 122 
A1IYB C42  H112 SING N N 123 
A1IYB C43  H113 SING N N 124 
A1IYB C43  H114 SING N N 125 
A1IYB C45  H117 SING N N 126 
A1IYB C45  H116 SING N N 127 
A1IYB C46  H118 SING N N 128 
A1IYB C46  H119 SING N N 129 
A1IYB C50  H120 SING N N 130 
A1IYB C50  H121 SING N N 131 
A1IYB C51  H122 SING N N 132 
A1IYB C52  H123 SING N N 133 
A1IYB C52  H124 SING N N 134 
A1IYB C53  H126 SING N N 135 
A1IYB C53  H125 SING N N 136 
A1IYB C54  H128 SING N N 137 
A1IYB C54  H127 SING N N 138 
A1IYB C56  H129 SING N N 139 
A1IYB C56  H130 SING N N 140 
A1IYB C56  H131 SING N N 141 
A1IYB C57  H134 SING N N 142 
A1IYB C57  H132 SING N N 143 
A1IYB C57  H133 SING N N 144 
A1IYB C58  H136 SING N N 145 
A1IYB C58  H135 SING N N 146 
A1IYB C59  H138 SING N N 147 
A1IYB C59  H137 SING N N 148 
A1IYB C64  H140 SING N N 149 
A1IYB C64  H141 SING N N 150 
A1IYB C64  H139 SING N N 151 
A1IYB C65  H144 SING N N 152 
A1IYB C65  H142 SING N N 153 
A1IYB C65  H143 SING N N 154 
A1IYB C66  H146 SING N N 155 
A1IYB C66  H147 SING N N 156 
A1IYB C66  H145 SING N N 157 
A1IYB N68  H148 SING N N 158 
A1IYB C69  H149 SING N N 159 
A1IYB O74  H150 SING N N 160 
A1IYB C75  H151 SING N N 161 
A1IYB C75  H152 SING N N 162 
A1IYB C76  H153 SING N N 163 
A1IYB C78  H155 SING N N 164 
A1IYB C78  H154 SING N N 165 
A1IYB C79  H156 SING N N 166 
# 
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 
A1IYB InChI            InChI                1.06  "InChI=1S/C60H76BrN9O8S/c1-36-52(79-35-62-36)39-18-16-38(17-19-39)45(63-54(72)49-29-41(71)32-68(49)56(74)53(59(2,3)4)64-57(75)60(22-23-60)66(5)6)34-76-28-26-67-24-20-37(21-25-67)43-30-47-48(31-50(43)78-33-42-13-10-27-77-42)70-46-15-9-14-44(61)51(46)55(73)65-58(70)69(47)40-11-7-8-12-40/h9,14-19,30-31,35,37,40-42,45,49,53,71H,7-8,10-13,20-29,32-34H2,1-6H3,(H2,63,64,72,75)/p+1/t41-,42+,45+,49+,53-/m1/s1" 
A1IYB InChIKey         InChI                1.06  JTSQNEGVKPBGFT-DJYVOOHTSA-O                                                                                                                                                                                                                                                                                                                                                                                          
A1IYB SMILES_CANONICAL CACTVS               3.385 "CN(C)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](COCCN3CCC(CC3)c4cc5c(cc4OC[C@@H]6CCCO6)n7c(NC(=O)c8c(Br)cccc78)[n+]5C9CCCC9)c%10ccc(cc%10)c%11scnc%11C)C(C)(C)C"                                                                                                                                                                                                                                        
A1IYB SMILES           CACTVS               3.385 "CN(C)C1(CC1)C(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](COCCN3CCC(CC3)c4cc5c(cc4OC[CH]6CCCO6)n7c(NC(=O)c8c(Br)cccc78)[n+]5C9CCCC9)c%10ccc(cc%10)c%11scnc%11C)C(C)(C)C"                                                                                                                                                                                                                                               
A1IYB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)[C@H](COCCN3CCC(CC3)c4cc5c(cc4OC[C@@H]6CCCO6)n-7c([n+]5C8CCCC8)NC(=O)c9c7cccc9Br)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O"                                                                                                                                                                                                                                               
A1IYB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)C(COCCN3CCC(CC3)c4cc5c(cc4OCC6CCCO6)n-7c([n+]5C8CCCC8)NC(=O)c9c7cccc9Br)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(C)C)O"                                                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IYB 
_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}-[(1~{R})-2-[2-[4-[4-bromanyl-7-cyclopentyl-5-oxidanylidene-10-[[(2~{S})-oxolan-2-yl]methoxy]-6~{H}-benzimidazolo[1,2-a]quinazolin-7-ium-9-yl]piperidin-1-yl]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]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 
A1IYB "Create component" 2025-01-09 PDBE 
A1IYB "Initial release"  2025-11-12 RCSB 
# 
