data_A1IYM
# 
_chem_comp.id                                    A1IYM 
_chem_comp.name                                  "(2~{S},4~{R})-~{N}-[[2-[4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-6~{H}-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]butoxy]-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                               "C54 H65 Br F N8 O6 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                        1053.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYM 
_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        9HYP 
_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 
A1IYM C4   C1  C  0 1 Y N N N N N -25.295 6.406  6.128  -4.121  -4.835 -0.058 C4   A1IYM 1   
A1IYM C5   C2  C  0 1 Y N N N N N -26.071 6.263  4.983  -4.824  -3.730 0.393  C5   A1IYM 2   
A1IYM C6   C3  C  0 1 Y N N N N N -26.013 5.091  4.220  -6.210  -3.768 0.460  C6   A1IYM 3   
A1IYM C7   C4  C  0 1 Y N N N N N -23.702 5.489  7.801  -4.068  -7.166 -0.934 C7   A1IYM 4   
A1IYM C10  C5  C  0 1 N N N N N N -26.904 4.929  3.008  -6.971  -2.563 0.951  C10  A1IYM 5   
A1IYM C13  C6  C  0 1 N N S N N N -25.038 3.113  0.253  -7.847  0.590  -1.035 C13  A1IYM 6   
A1IYM C17  C7  C  0 1 N N N N N N -26.306 10.729 -1.748 3.320   -0.271 -0.096 C17  A1IYM 7   
A1IYM C20  C8  C  0 1 N N N N N N -27.006 8.428  -0.455 1.958   1.216  1.969  C20  A1IYM 8   
A1IYM C21  C9  C  0 1 Y N N N N N -24.099 5.822  9.076  -4.255  -8.443 -0.537 C21  A1IYM 9   
A1IYM C26  C10 C  0 1 N N R N N N -22.954 2.112  -0.346 -6.258  2.384  -0.688 C26  A1IYM 10  
A1IYM C1   C11 C  0 1 Y N N N N N -25.141 4.083  4.629  -6.895  -4.906 0.077  C1   A1IYM 11  
A1IYM C2   C12 C  0 1 Y N N N N N -24.389 4.212  5.777  -6.204  -6.013 -0.375 C2   A1IYM 12  
A1IYM C3   C13 C  0 1 Y N N N N N -24.467 5.367  6.545  -4.811  -5.984 -0.445 C3   A1IYM 13  
A1IYM O8   O1  O  0 1 N N N N N N -26.792 7.268  4.398  -4.155  -2.609 0.771  O8   A1IYM 14  
A1IYM C9   C14 C  0 1 N N N N N N -26.491 8.649  4.643  -2.730  -2.640 0.678  C9   A1IYM 15  
A1IYM N11  N1  N  0 1 N N N N N N -26.423 3.969  2.028  -7.084  -1.583 -0.132 N11  A1IYM 16  
A1IYM C12  C15 C  0 1 N N N N N N -25.624 4.299  1.012  -7.730  -0.419 0.079  C12  A1IYM 17  
A1IYM O14  O2  O  0 1 N N N N N N -25.348 5.457  0.698  -8.217  -0.183 1.164  O14  A1IYM 18  
A1IYM N15  N2  N  1 1 N N N N N N -26.657 9.584  0.439  1.405   -0.024 1.411  N15  A1IYM 19  
A1IYM C16  C16 C  0 1 N N N N N N -26.732 10.895 -0.294 1.798   -0.156 0.003  C16  A1IYM 20  
A1IYM C18  C17 C  0 1 N N N N N N -27.263 9.807  -2.513 3.962   0.985  0.500  C18  A1IYM 21  
A1IYM C19  C18 C  0 1 N N N N N N -27.980 8.878  -1.532 3.486   1.153  1.945  C19  A1IYM 22  
A1IYM N22  N3  N  0 1 Y N N N N N -23.104 5.762  10.029 -3.464  -9.312 -1.126 N22  A1IYM 23  
A1IYM C23  C19 C  0 1 Y N N N N N -21.989 5.388  9.490  -2.622  -8.854 -1.992 C23  A1IYM 24  
A1IYM S24  S1  S  0 1 Y N N N N N -22.031 5.099  7.799  -2.776  -7.158 -2.132 S24  A1IYM 25  
A1IYM C25  C20 C  0 1 N N N N N N -23.662 2.763  0.830  -6.441  1.056  -1.470 C25  A1IYM 26  
A1IYM C27  C21 C  0 1 N N N N N N -23.376 2.985  -1.518 -7.698  2.955  -0.703 C27  A1IYM 27  
A1IYM N28  N4  N  0 1 N N N N N N -24.762 3.333  -1.176 -8.573  1.777  -0.560 N28  A1IYM 28  
A1IYM C29  C22 C  0 1 N N N N N N -25.762 3.696  -2.004 -9.830  1.787  -0.075 C29  A1IYM 29  
A1IYM O30  O3  O  0 1 N N N N N N -26.913 3.773  -1.615 -10.431 0.744  0.074  O30  A1IYM 30  
A1IYM C31  C23 C  0 1 N N S N N N -25.451 3.952  -3.483 -10.490 3.094  0.283  C31  A1IYM 31  
A1IYM N32  N5  N  0 1 N N N N N N -26.500 3.319  -4.265 -11.899 3.055  -0.116 N32  A1IYM 32  
A1IYM C33  C24 C  0 1 N N N N N N -25.273 5.457  -3.846 -10.394 3.317  1.794  C33  A1IYM 33  
A1IYM C34  C25 C  0 1 N N N N N N -24.201 6.099  -2.961 -10.947 4.700  2.141  C34  A1IYM 34  
A1IYM C35  C26 C  0 1 N N N N N N -24.835 5.559  -5.306 -11.208 2.244  2.520  C35  A1IYM 35  
A1IYM C36  C27 C  0 1 N N N N N N -26.577 6.229  -3.669 -8.930  3.229  2.230  C36  A1IYM 36  
A1IYM C37  C28 C  0 1 N N N N N N -26.340 2.282  -5.094 -12.558 4.202  -0.374 C37  A1IYM 37  
A1IYM O38  O4  O  0 1 N N N N N N -25.277 1.703  -5.256 -11.984 5.266  -0.276 O38  A1IYM 38  
A1IYM C39  C29 C  0 1 N N N N N N -27.594 1.759  -5.845 -14.007 4.163  -0.785 C39  A1IYM 39  
A1IYM O40  O5  O  0 1 N N N N N N -23.473 0.794  -0.500 -5.353  3.257  -1.367 O40  A1IYM 40  
A1IYM C41  C30 C  0 1 Y N N N N N -28.148 10.538 -3.507 5.463   0.844  0.476  C41  A1IYM 41  
A1IYM C42  C31 C  0 1 Y N N N N N -27.541 11.231 -4.548 6.227   1.757  -0.221 C42  A1IYM 42  
A1IYM C43  C32 C  0 1 Y N N N N N -28.328 11.940 -5.440 7.610   1.631  -0.238 C43  A1IYM 43  
A1IYM C44  C33 C  0 1 Y N N N N N -29.717 11.959 -5.327 8.219   0.581  0.450  C44  A1IYM 44  
A1IYM C45  C34 C  0 1 Y N N N N N -30.336 11.255 -4.300 7.441   -0.332 1.149  C45  A1IYM 45  
A1IYM C46  C35 C  0 1 Y N N N N N -29.543 10.551 -3.402 6.067   -0.198 1.159  C46  A1IYM 46  
A1IYM C47  C36 C  0 1 N N N N N N -25.470 6.220  9.514  -5.283  -8.838 0.492  C47  A1IYM 47  
A1IYM F48  F1  F  0 1 N N N N N N -28.808 2.324  -5.391 -14.434 2.969  -1.378 F48  A1IYM 48  
A1IYM C49  C37 C  0 1 N N N N N N -27.692 0.342  -6.247 -14.635 5.464  -1.287 C49  A1IYM 49  
A1IYM C50  C38 C  0 1 N N N N N N -27.570 1.426  -7.284 -15.011 4.915  0.091  C50  A1IYM 50  
A1IYM N51  N6  N  0 1 N N N N N N -27.960 12.819 -6.455 8.623   2.372  -0.834 N51  A1IYM 51  
A1IYM C52  C39 C  0 1 N N N N N N -29.102 13.390 -6.969 9.825   1.794  -0.522 C52  A1IYM 52  
A1IYM N53  N7  N  0 1 N N N N N N -30.199 12.858 -6.299 9.594   0.704  0.258  N53  A1IYM 53  
A1IYM C54  C40 C  0 1 N N N N N N -26.575 13.158 -6.868 8.437   3.568  -1.658 C54  A1IYM 54  
A1IYM C55  C41 C  0 1 N N N N N N -25.697 11.942 -7.213 9.072   3.357  -3.048 C55  A1IYM 55  
A1IYM C56  C42 C  0 1 N N N N N N -24.386 12.149 -6.450 9.671   4.740  -3.407 C56  A1IYM 56  
A1IYM C57  C43 C  0 1 N N N N N N -24.347 13.579 -6.085 10.215  5.240  -2.045 C57  A1IYM 57  
A1IYM C58  C44 C  0 1 N N N N N N -25.786 13.945 -5.821 9.164   4.766  -1.020 C58  A1IYM 58  
A1IYM N59  N8  N  0 1 N N N N N N -29.144 14.330 -7.874 11.049  2.161  -0.873 N59  A1IYM 59  
A1IYM C60  C45 C  0 1 N N N N N N -30.357 14.839 -8.306 12.136  1.487  -0.485 C60  A1IYM 60  
A1IYM C61  C46 C  0 1 Y N N N N N -31.589 14.238 -7.762 11.957  0.294  0.364  C61  A1IYM 61  
A1IYM C62  C47 C  0 1 Y N N N N N -31.506 13.265 -6.733 10.648  -0.069 0.720  C62  A1IYM 62  
A1IYM C63  C48 C  0 1 Y N N N N N -32.871 14.577 -8.247 13.038  -0.463 0.811  C63  A1IYM 63  
A1IYM C64  C49 C  0 1 Y N N N N N -34.018 14.039 -7.682 12.808  -1.570 1.603  C64  A1IYM 64  
A1IYM C65  C50 C  0 1 Y N N N N N -33.909 13.118 -6.657 11.515  -1.928 1.953  C65  A1IYM 65  
A1IYM C66  C51 C  0 1 Y N N N N N -32.667 12.712 -6.200 10.437  -1.184 1.518  C66  A1IYM 66  
A1IYM BR67 BR1 BR 0 0 N N N N N N -33.123 15.656 -9.797 14.803  0.020  0.336  BR67 A1IYM 67  
A1IYM O68  O6  O  0 1 N N N N N N -30.382 15.846 -9.013 13.250  1.849  -0.825 O68  A1IYM 68  
A1IYM C69  C52 C  0 1 N N N N N N -25.340 9.382  1.137  -0.061  0.008  1.508  C69  A1IYM 69  
A1IYM C70  C53 C  0 1 N N N N N N -25.382 9.062  3.686  -2.158  -1.299 1.143  C70  A1IYM 70  
A1IYM C71  C54 C  0 1 N N N N N N -25.451 8.415  2.296  -0.632  -1.333 1.042  C71  A1IYM 71  
A1IYM H74  H1  H  0 1 N N N N N N -25.335 7.324  6.695  -3.043  -4.805 -0.114 H74  A1IYM 72  
A1IYM H77  H2  H  0 1 N N N N N N -26.993 5.908  2.514  -7.967  -2.869 1.270  H77  A1IYM 73  
A1IYM H78  H3  H  0 1 N N N N N N -27.896 4.600  3.352  -6.441  -2.117 1.792  H78  A1IYM 74  
A1IYM H80  H4  H  0 1 N N N N N N -25.705 2.247  0.373  -8.370  0.147  -1.883 H80  A1IYM 75  
A1IYM H84  H5  H  0 1 N N N N N N -25.295 10.297 -1.777 3.656   -1.148 0.457  H84  A1IYM 76  
A1IYM H85  H6  H  0 1 N N N N N N -26.297 11.716 -2.233 3.611   -0.368 -1.143 H85  A1IYM 77  
A1IYM H89  H7  H  0 1 N N N N N N -27.469 7.631  0.145  1.620   2.064  1.374  H89  A1IYM 78  
A1IYM H90  H8  H  0 1 N N N N N N -26.090 8.045  -0.929 1.616   1.335  2.997  H90  A1IYM 79  
A1IYM H94  H9  H  0 1 N N N N N N -21.862 2.126  -0.212 -5.924  2.194  0.331  H94  A1IYM 80  
A1IYM H72  H10 H  0 1 N N N N N N -25.053 3.185  4.036  -7.973  -4.930 0.131  H72  A1IYM 81  
A1IYM H73  H11 H  0 1 N N N N N N -23.734 3.409  6.082  -6.742  -6.900 -0.673 H73  A1IYM 82  
A1IYM H76  H12 H  0 1 N N N N N N -26.156 8.780  5.682  -2.342  -3.439 1.309  H76  A1IYM 83  
A1IYM H75  H13 H  0 1 N N N N N N -27.386 9.264  4.466  -2.438  -2.820 -0.357 H75  A1IYM 84  
A1IYM H79  H14 H  0 1 N N N N N N -26.705 3.014  2.120  -6.695  -1.771 -1.000 H79  A1IYM 85  
A1IYM H82  H16 H  0 1 N N N N N N -26.066 11.620 0.196  1.464   0.722  -0.550 H82  A1IYM 86  
A1IYM H83  H17 H  0 1 N N N N N N -27.767 11.267 -0.262 1.338   -1.048 -0.420 H83  A1IYM 87  
A1IYM H86  H18 H  0 1 N N N N N N -26.618 9.153  -3.118 3.668   1.857  -0.085 H86  A1IYM 88  
A1IYM H88  H19 H  0 1 N N N N N N -28.820 9.415  -1.066 3.895   2.075  2.358  H88  A1IYM 89  
A1IYM H87  H20 H  0 1 N N N N N N -28.361 7.999  -2.072 3.825   0.305  2.541  H87  A1IYM 90  
A1IYM H91  H21 H  0 1 N N N N N N -21.086 5.265  10.069 -1.917  -9.457 -2.545 H91  A1IYM 91  
A1IYM H92  H22 H  0 1 N N N N N N -23.753 2.063  1.673  -5.685  0.329  -1.176 H92  A1IYM 92  
A1IYM H93  H23 H  0 1 N N N N N N -23.130 3.667  1.160  -6.410  1.234  -2.545 H93  A1IYM 93  
A1IYM H95  H24 H  0 1 N N N N N N -23.329 2.428  -2.465 -7.844  3.640  0.132  H95  A1IYM 94  
A1IYM H96  H25 H  0 1 N N N N N N -22.747 3.885  -1.590 -7.896  3.461  -1.648 H96  A1IYM 95  
A1IYM H97  H26 H  0 1 N N N N N N -24.499 3.450  -3.710 -9.987  3.909  -0.237 H97  A1IYM 96  
A1IYM H98  H27 H  0 1 N N N N N N -27.423 3.692  -4.175 -12.357 2.204  -0.195 H98  A1IYM 97  
A1IYM H100 H28 H  0 0 N N N N N N -24.506 6.031  -1.906 -10.367 5.464  1.623  H100 A1IYM 98  
A1IYM H101 H29 H  0 0 N N N N N N -23.246 5.571  -3.101 -11.990 4.763  1.830  H101 A1IYM 99  
A1IYM H99  H30 H  0 1 N N N N N N -24.080 7.156  -3.240 -10.879 4.859  3.217  H99  A1IYM 100 
A1IYM H103 H31 H  0 0 N N N N N N -23.895 5.006  -5.447 -11.140 2.403  3.596  H103 A1IYM 101 
A1IYM H104 H32 H  0 0 N N N N N N -25.614 5.129  -5.953 -12.251 2.307  2.209  H104 A1IYM 102 
A1IYM H102 H33 H  0 0 N N N N N N -24.681 6.616  -5.570 -10.814 1.259  2.273  H102 A1IYM 103 
A1IYM H107 H34 H  0 0 N N N N N N -26.903 6.163  -2.621 -8.367  4.046  1.780  H107 A1IYM 104 
A1IYM H106 H35 H  0 0 N N N N N N -26.418 7.284  -3.938 -8.870  3.300  3.316  H106 A1IYM 105 
A1IYM H105 H36 H  0 0 N N N N N N -27.350 5.797  -4.321 -8.511  2.276  1.905  H105 A1IYM 106 
A1IYM H108 H37 H  0 0 N N N N N N -23.203 0.259  0.237  -5.207  4.100  -0.916 H108 A1IYM 107 
A1IYM H109 H38 H  0 0 N N N N N N -26.467 11.217 -4.660 5.751   2.568  -0.753 H109 A1IYM 108 
A1IYM H110 H39 H  0 0 N N N N N N -31.412 11.255 -4.202 7.910   -1.146 1.682  H110 A1IYM 109 
A1IYM H111 H40 H  0 0 N N N N N N -30.016 10.000 -2.603 5.462   -0.906 1.706  H111 A1IYM 110 
A1IYM H114 H41 H  0 0 N N N N N N -25.468 6.414  10.597 -6.202  -9.140 -0.010 H114 A1IYM 111 
A1IYM H113 H42 H  0 0 N N N N N N -25.776 7.131  8.979  -4.902  -9.670 1.084  H113 A1IYM 112 
A1IYM H112 H43 H  0 0 N N N N N N -26.177 5.408  9.289  -5.487  -7.990 1.146  H112 A1IYM 113 
A1IYM H115 H44 H  0 0 N N N N N N -28.641 -0.201 -6.126 -14.000 6.350  -1.320 H115 A1IYM 114 
A1IYM H116 H45 H  0 0 N N N N N N -26.851 -0.343 -6.063 -15.380 5.391  -2.079 H116 A1IYM 115 
A1IYM H118 H46 H  0 0 N N N N N N -26.640 1.536  -7.860 -16.003 4.480  0.206  H118 A1IYM 116 
A1IYM H117 H47 H  0 0 N N N N N N -28.429 1.678  -7.923 -14.623 5.438  0.965  H117 A1IYM 117 
A1IYM H119 H48 H  0 0 N N N N N N -26.635 13.783 -7.771 7.375   3.789  -1.762 H119 A1IYM 118 
A1IYM H120 H49 H  0 0 N N N N N N -26.186 11.011 -6.890 9.857   2.602  -2.998 H120 A1IYM 119 
A1IYM H121 H50 H  0 0 N N N N N N -25.508 11.900 -8.296 8.312   3.070  -3.775 H121 A1IYM 120 
A1IYM H122 H51 H  0 0 N N N N N N -24.368 11.523 -5.545 10.479  4.634  -4.130 H122 A1IYM 121 
A1IYM H123 H52 H  0 0 N N N N N N -23.528 11.894 -7.089 8.898   5.410  -3.783 H123 A1IYM 122 
A1IYM H124 H53 H  0 0 N N N N N N -23.736 13.733 -5.184 11.185  4.789  -1.833 H124 A1IYM 123 
A1IYM H125 H54 H  0 0 N N N N N N -23.939 14.180 -6.911 10.290  6.327  -2.040 H125 A1IYM 124 
A1IYM H126 H55 H  0 0 N N N N N N -25.942 15.026 -5.947 8.454   5.567  -0.816 H126 A1IYM 125 
A1IYM H127 H56 H  0 0 N N N N N N -26.083 13.648 -4.805 9.655   4.456  -0.098 H127 A1IYM 126 
A1IYM H128 H58 H  0 0 N N N N N N -34.992 14.338 -8.041 13.641  -2.161 1.953  H128 A1IYM 127 
A1IYM H129 H59 H  0 0 N N N N N N -34.803 12.711 -6.208 11.350  -2.797 2.573  H129 A1IYM 128 
A1IYM H130 H60 H  0 0 N N N N N N -32.598 11.962 -5.426 9.433   -1.470 1.796  H130 A1IYM 129 
A1IYM H132 H61 H  0 0 N N N N N N -24.612 8.986  0.413  -0.353  0.188  2.542  H132 A1IYM 130 
A1IYM H131 H62 H  0 0 N N N N N N -24.988 10.352 1.517  -0.449  0.807  0.876  H131 A1IYM 131 
A1IYM H134 H63 H  0 0 N N N N N N -24.419 8.789  4.142  -2.547  -0.500 0.512  H134 A1IYM 132 
A1IYM H133 H64 H  0 0 N N N N N N -25.431 10.153 3.557  -2.451  -1.119 2.178  H133 A1IYM 133 
A1IYM H136 H65 H  0 0 N N N N N N -26.413 7.889  2.211  -0.340  -1.513 0.008  H136 A1IYM 134 
A1IYM H135 H66 H  0 0 N N N N N N -24.628 7.689  2.216  -0.244  -2.132 1.674  H135 A1IYM 135 
A1IYM H81  H81 H  0 1 N N N N N N -27.357 9.615  1.153  1.758   -0.813 1.932  H81  A1IYM 136 
# 
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 
A1IYM BR67 C63  SING N N 1   
A1IYM O68  C60  DOUB N N 2   
A1IYM C60  N59  SING N N 3   
A1IYM C60  C61  SING N N 4   
A1IYM C63  C61  DOUB Y N 5   
A1IYM C63  C64  SING Y N 6   
A1IYM N59  C52  DOUB N N 7   
A1IYM C61  C62  SING Y N 8   
A1IYM C64  C65  DOUB Y N 9   
A1IYM C50  C49  SING N N 10  
A1IYM C50  C39  SING N N 11  
A1IYM C55  C54  SING N N 12  
A1IYM C55  C56  SING N N 13  
A1IYM C52  N51  SING N N 14  
A1IYM C52  N53  SING N N 15  
A1IYM C54  N51  SING N N 16  
A1IYM C54  C58  SING N N 17  
A1IYM C62  N53  SING N N 18  
A1IYM C62  C66  DOUB Y N 19  
A1IYM C65  C66  SING Y N 20  
A1IYM N51  C43  SING N N 21  
A1IYM C56  C57  SING N N 22  
A1IYM N53  C44  SING N N 23  
A1IYM C49  C39  SING N N 24  
A1IYM C57  C58  SING N N 25  
A1IYM C39  F48  SING N N 26  
A1IYM C39  C37  SING N N 27  
A1IYM C43  C44  DOUB Y N 28  
A1IYM C43  C42  SING Y N 29  
A1IYM C44  C45  SING Y N 30  
A1IYM C35  C33  SING N N 31  
A1IYM O38  C37  DOUB N N 32  
A1IYM C37  N32  SING N N 33  
A1IYM C42  C41  DOUB Y N 34  
A1IYM C45  C46  DOUB Y N 35  
A1IYM N32  C31  SING N N 36  
A1IYM C33  C36  SING N N 37  
A1IYM C33  C31  SING N N 38  
A1IYM C33  C34  SING N N 39  
A1IYM C41  C46  SING Y N 40  
A1IYM C41  C18  SING N N 41  
A1IYM C31  C29  SING N N 42  
A1IYM C18  C17  SING N N 43  
A1IYM C18  C19  SING N N 44  
A1IYM C29  O30  DOUB N N 45  
A1IYM C29  N28  SING N N 46  
A1IYM C17  C16  SING N N 47  
A1IYM C19  C20  SING N N 48  
A1IYM C27  N28  SING N N 49  
A1IYM C27  C26  SING N N 50  
A1IYM N28  C13  SING N N 51  
A1IYM O40  C26  SING N N 52  
A1IYM C20  N15  SING N N 53  
A1IYM C26  C25  SING N N 54  
A1IYM C16  N15  SING N N 55  
A1IYM C13  C25  SING N N 56  
A1IYM C13  C12  SING N N 57  
A1IYM N15  C69  SING N N 58  
A1IYM O14  C12  DOUB N N 59  
A1IYM C12  N11  SING N N 60  
A1IYM C69  C71  SING N N 61  
A1IYM N11  C10  SING N N 62  
A1IYM C71  C70  SING N N 63  
A1IYM C10  C6   SING N N 64  
A1IYM C70  C9   SING N N 65  
A1IYM C6   C1   DOUB Y N 66  
A1IYM C6   C5   SING Y N 67  
A1IYM O8   C9   SING N N 68  
A1IYM O8   C5   SING N N 69  
A1IYM C1   C2   SING Y N 70  
A1IYM C5   C4   DOUB Y N 71  
A1IYM C2   C3   DOUB Y N 72  
A1IYM C4   C3   SING Y N 73  
A1IYM C3   C7   SING N N 74  
A1IYM S24  C7   SING Y N 75  
A1IYM S24  C23  SING Y N 76  
A1IYM C7   C21  DOUB Y N 77  
A1IYM C21  C47  SING N N 78  
A1IYM C21  N22  SING Y N 79  
A1IYM C23  N22  DOUB Y N 80  
A1IYM C4   H74  SING N N 81  
A1IYM C10  H77  SING N N 82  
A1IYM C10  H78  SING N N 83  
A1IYM C13  H80  SING N N 84  
A1IYM C17  H84  SING N N 85  
A1IYM C17  H85  SING N N 86  
A1IYM C20  H89  SING N N 87  
A1IYM C20  H90  SING N N 88  
A1IYM C26  H94  SING N N 89  
A1IYM C1   H72  SING N N 90  
A1IYM C2   H73  SING N N 91  
A1IYM C9   H76  SING N N 92  
A1IYM C9   H75  SING N N 93  
A1IYM N11  H79  SING N N 94  
A1IYM C16  H82  SING N N 95  
A1IYM C16  H83  SING N N 96  
A1IYM C18  H86  SING N N 97  
A1IYM C19  H88  SING N N 98  
A1IYM C19  H87  SING N N 99  
A1IYM C23  H91  SING N N 100 
A1IYM C25  H92  SING N N 101 
A1IYM C25  H93  SING N N 102 
A1IYM C27  H95  SING N N 103 
A1IYM C27  H96  SING N N 104 
A1IYM C31  H97  SING N N 105 
A1IYM N32  H98  SING N N 106 
A1IYM C34  H100 SING N N 107 
A1IYM C34  H101 SING N N 108 
A1IYM C34  H99  SING N N 109 
A1IYM C35  H103 SING N N 110 
A1IYM C35  H104 SING N N 111 
A1IYM C35  H102 SING N N 112 
A1IYM C36  H107 SING N N 113 
A1IYM C36  H106 SING N N 114 
A1IYM C36  H105 SING N N 115 
A1IYM O40  H108 SING N N 116 
A1IYM C42  H109 SING N N 117 
A1IYM C45  H110 SING N N 118 
A1IYM C46  H111 SING N N 119 
A1IYM C47  H114 SING N N 120 
A1IYM C47  H113 SING N N 121 
A1IYM C47  H112 SING N N 122 
A1IYM C49  H115 SING N N 123 
A1IYM C49  H116 SING N N 124 
A1IYM C50  H118 SING N N 125 
A1IYM C50  H117 SING N N 126 
A1IYM C54  H119 SING N N 127 
A1IYM C55  H120 SING N N 128 
A1IYM C55  H121 SING N N 129 
A1IYM C56  H122 SING N N 130 
A1IYM C56  H123 SING N N 131 
A1IYM C57  H124 SING N N 132 
A1IYM C57  H125 SING N N 133 
A1IYM C58  H126 SING N N 134 
A1IYM C58  H127 SING N N 135 
A1IYM C64  H128 SING N N 136 
A1IYM C65  H129 SING N N 137 
A1IYM C66  H130 SING N N 138 
A1IYM C69  H132 SING N N 139 
A1IYM C69  H131 SING N N 140 
A1IYM C70  H134 SING N N 141 
A1IYM C70  H133 SING N N 142 
A1IYM C71  H136 SING N N 143 
A1IYM C71  H135 SING N N 144 
A1IYM N15  H81  SING N N 145 
# 
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 
A1IYM InChI            InChI                1.06  "InChI=1S/C54H64BrFN8O6S/c1-32-46(71-31-58-32)35-14-15-36(29-57-48(66)43-28-38(65)30-62(43)50(68)47(53(2,3)4)59-51(69)54(56)20-21-54)44(27-35)70-25-8-7-22-61-23-18-33(19-24-61)34-16-17-40-42(26-34)63(37-10-5-6-11-37)52-60-49(67)45-39(55)12-9-13-41(45)64(40)52/h9,12-17,26-27,31,33,37-38,43,47,65H,5-8,10-11,18-25,28-30H2,1-4H3,(H,57,66)(H,59,69)/p+1/t38-,43+,47-/m1/s1" 
A1IYM InChIKey         InChI                1.06  UUZDQZUUNLKFCW-MXPJCAPISA-O                                                                                                                                                                                                                                                                                                                                                       
A1IYM SMILES_CANONICAL CACTVS               3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2"                                                                                                                                                                                                                          
A1IYM SMILES           CACTVS               3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2"                                                                                                                                                                                                                                
A1IYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(c(c2)OCCCC[NH+]3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O"                                                                                                                                                                                                                              
A1IYM SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(c(c2)OCCCC[NH+]3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O"                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IYM 
_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-[4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-ium-1-yl]butoxy]-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 
A1IYM "Create component" 2025-01-14 PDBE 
A1IYM "Modify charge"    2025-01-16 PDBE 
A1IYM "Initial release"  2025-10-22 RCSB 
# 
