data_A1IYN
# 
_chem_comp.id                                    A1IYN 
_chem_comp.name                                  "(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[7-(5-bromanyl-4-oxidanylidene-2,3-dihydro-1,3-benzoxazin-2-yl)-4-[cyclopropyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethoxy]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                               "C56 H71 Br F N11 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        1173.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYN 
_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        9HYO 
_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 
A1IYN C6   C1  C  0 1 Y N N N N N 19.916 2.234   -16.490 12.755  1.635  0.109  C6   A1IYN 1   
A1IYN C7   C2  C  0 1 Y N N N N N 18.863 2.617   -15.632 13.540  1.011  1.092  C7   A1IYN 2   
A1IYN C8   C3  C  0 1 Y N N N N N 17.598 2.810   -16.246 14.804  1.510  1.398  C8   A1IYN 3   
A1IYN C10  C4  C  0 1 Y N N N N N 18.454 2.120   -18.383 14.498  3.236  -0.242 C10  A1IYN 4   
A1IYN C15  C5  C  0 1 N N N N N N 28.275 -7.536  -8.567  -2.426  -0.998 0.312  C15  A1IYN 5   
A1IYN C17  C6  C  0 1 N N N N N N 30.484 -8.378  -8.116  -3.013  1.178  1.129  C17  A1IYN 6   
A1IYN C20  C7  C  0 1 Y N N N N N 31.065 -8.955  -4.897  -5.372  3.593  -0.346 C20  A1IYN 7   
A1IYN C21  C8  C  0 1 Y N N N N N 29.981 -8.861  -4.038  -4.689  4.794  -0.253 C21  A1IYN 8   
A1IYN C22  C9  C  0 1 Y N N N N N 30.159 -8.368  -2.748  -5.282  5.967  -0.719 C22  A1IYN 9   
A1IYN C24  C10 C  0 1 Y N N N N N 32.475 -7.931  -3.246  -7.233  4.720  -1.365 C24  A1IYN 10  
A1IYN C26  C11 C  0 1 Y N N N N N 29.100 -8.580  -1.734  -4.559  7.253  -0.624 C26  A1IYN 11  
A1IYN C1   C12 C  0 1 N N N N N N 21.334 1.987   -14.659 11.072  0.048  0.485  C1   A1IYN 12  
A1IYN N2   N1  N  0 1 N N N N N N 20.503 2.505   -13.802 11.754  -0.584 1.414  N2   A1IYN 13  
A1IYN C3   C13 C  0 1 N N N N N N 19.195 2.768   -14.202 12.982  -0.174 1.775  C3   A1IYN 14  
A1IYN O4   O1  O  0 1 N N N N N N 21.193 2.036   -16.015 11.532  1.125  -0.164 O4   A1IYN 15  
A1IYN O5   O2  O  0 1 N N N N N N 18.335 3.051   -13.355 13.615  -0.760 2.636  O5   A1IYN 16  
A1IYN C9   C14 C  0 1 Y N N N N N 17.398 2.556   -17.600 15.275  2.621  0.728  C9   A1IYN 17  
A1IYN C11  C15 C  0 1 Y N N N N N 19.719 1.972   -17.838 13.242  2.752  -0.549 C11  A1IYN 18  
A1IYN BR12 BR1 BR 0 0 N N N N N N 16.106 3.534   -15.312 15.865  0.674  2.721  BR12 A1IYN 19  
A1IYN O13  O3  O  0 1 N N N N N N 26.982 -5.764  -7.488  -1.282  -1.267 -1.799 O13  A1IYN 20  
A1IYN C14  C16 C  0 1 N N N N N N 27.357 -7.144  -7.431  -2.308  -1.820 -0.973 C14  A1IYN 21  
A1IYN O16  O4  O  0 1 N N N N N N 29.644 -7.230  -8.258  -2.869  0.323  -0.007 O16  A1IYN 22  
A1IYN C18  C17 C  0 1 N N N N N N 29.960 -9.277  -7.032  -3.489  2.558  0.672  C18  A1IYN 23  
A1IYN O19  O5  O  0 1 N N N N N N 31.014 -9.596  -6.113  -4.799  2.449  0.112  O19  A1IYN 24  
A1IYN C23  C18 C  0 1 Y N N N N N 31.403 -7.860  -2.379  -6.561  5.922  -1.276 C23  A1IYN 25  
A1IYN C25  C19 C  0 1 Y N N N N N 32.337 -8.508  -4.509  -6.643  3.558  -0.902 C25  A1IYN 26  
A1IYN C27  C20 C  0 1 Y N N N N N 28.305 -9.672  -1.454  -4.418  8.162  -1.612 C27  A1IYN 27  
A1IYN N28  N2  N  0 1 Y N N N N N 27.501 -9.535  -0.337  -3.727  9.227  -1.271 N28  A1IYN 28  
A1IYN C29  C21 C  0 1 Y N N N N N 27.665 -8.370  0.210   -3.276  9.279  -0.063 C29  A1IYN 29  
A1IYN S30  S1  S  0 1 Y N N N N N 28.804 -7.331  -0.561  -3.734  7.877  0.803  S30  A1IYN 30  
A1IYN C31  C22 C  0 1 N N N N N N 33.528 -8.748  -5.410  -7.383  2.250  -1.002 C31  A1IYN 31  
A1IYN N32  N3  N  0 1 N N N N N N 34.577 -7.752  -5.255  -7.981  1.926  0.296  N32  A1IYN 32  
A1IYN C33  C23 C  0 1 N N N N N N 34.434 -6.474  -5.613  -8.695  0.793  0.445  C33  A1IYN 33  
A1IYN C34  C24 C  0 1 N N S N N N 35.393 -5.530  -4.903  -9.309  0.459  1.780  C34  A1IYN 34  
A1IYN O35  O6  O  0 1 N N N N N N 33.588 -6.060  -6.407  -8.844  0.041  -0.495 O35  A1IYN 35  
A1IYN C36  C25 C  0 1 N N N N N N 34.710 -4.920  -3.666  -8.201  0.303  2.843  C36  A1IYN 36  
A1IYN C37  C26 C  0 1 N N R N N N 35.247 -3.499  -3.603  -7.984  -1.232 2.895  C37  A1IYN 37  
A1IYN C38  C27 C  0 1 N N N N N N 35.362 -3.113  -5.069  -9.424  -1.758 2.671  C38  A1IYN 38  
A1IYN N39  N4  N  0 1 N N N N N N 35.799 -4.363  -5.696  -10.019 -0.826 1.697  N39  A1IYN 39  
A1IYN C40  C28 C  0 1 N N N N N N 36.537 -4.508  -6.820  -11.045 -1.104 0.868  C40  A1IYN 40  
A1IYN O41  O7  O  0 1 N N N N N N 36.939 -5.600  -7.198  -11.402 -0.285 0.049  O41  A1IYN 41  
A1IYN C42  C29 C  0 1 N N S N N N 36.951 -3.254  -7.603  -11.748 -2.434 0.961  C42  A1IYN 42  
A1IYN C43  C30 C  0 1 N N N N N N 36.046 -2.925  -8.829  -11.215 -3.369 -0.126 C43  A1IYN 43  
A1IYN N44  N5  N  0 1 N N N N N N 38.344 -3.432  -7.984  -13.188 -2.238 0.774  N44  A1IYN 44  
A1IYN C45  C31 C  0 1 N N N N N N 34.595 -3.361  -8.609  -9.693  -3.471 -0.010 C45  A1IYN 45  
A1IYN C46  C32 C  0 1 N N N N N N 36.068 -1.411  -9.050  -11.834 -4.758 0.047  C46  A1IYN 46  
A1IYN C47  C33 C  0 1 N N N N N N 36.575 -3.618  -10.087 -11.585 -2.814 -1.503 C47  A1IYN 47  
A1IYN C48  C34 C  0 1 N N N N N N 39.426 -2.767  -7.556  -14.061 -3.126 1.290  C48  A1IYN 48  
A1IYN O49  O8  O  0 1 N N N N N N 39.538 -2.218  -6.462  -13.655 -4.086 1.910  O49  A1IYN 49  
A1IYN C50  C35 C  0 1 N N N N N N 40.614 -2.664  -8.559  -15.542 -2.925 1.098  C50  A1IYN 50  
A1IYN C51  C36 C  0 1 N N N N N N 41.263 -3.900  -9.054  -16.374 -2.575 2.334  C51  A1IYN 51  
A1IYN C52  C37 C  0 1 N N N N N N 41.986 -2.986  -8.110  -16.482 -3.967 1.709  C52  A1IYN 52  
A1IYN F53  F1  F  0 1 N N N N N N 40.525 -1.614  -9.519  -15.920 -2.349 -0.120 F53  A1IYN 53  
A1IYN O54  O9  O  0 1 N N N N N N 36.516 -3.484  -2.940  -7.484  -1.636 4.172  O54  A1IYN 54  
A1IYN C55  C38 C  0 1 N N N N N N 28.212 -10.946 -2.230  -5.001  7.971  -2.989 C55  A1IYN 55  
A1IYN N56  N6  N  0 1 N N N N N N 27.885 -2.869  -8.291  1.297   -1.421 -3.106 N56  A1IYN 56  
A1IYN N57  N7  N  0 1 N N N N N N 25.707 -3.393  -10.217 4.049   -2.097 -2.822 N57  A1IYN 57  
A1IYN C58  C39 C  0 1 N N N N N N 25.581 -2.389  -9.146  3.624   -0.691 -2.890 C58  A1IYN 58  
A1IYN C59  C40 C  0 1 N N N N N N 26.426 -2.754  -7.933  2.342   -0.587 -3.718 C59  A1IYN 59  
A1IYN C60  C41 C  0 1 N N N N N N 28.102 -2.964  -9.781  1.722   -2.827 -3.039 C60  A1IYN 60  
A1IYN C61  C42 C  0 1 N N N N N N 27.071 -3.908  -10.408 3.004   -2.930 -2.211 C61  A1IYN 61  
A1IYN C62  C43 C  0 1 N N N N N N 29.027 -2.870  -14.716 7.139   -7.052 0.028  C62  A1IYN 62  
A1IYN C63  C44 C  0 1 N N N N N N 28.726 -2.092  -13.473 6.138   -6.997 -1.128 C63  A1IYN 63  
A1IYN C64  C45 C  0 1 N N N N N N 27.854 -1.948  -14.676 6.586   -5.705 -0.441 C64  A1IYN 64  
A1IYN C65  C46 C  0 1 N N N N N N 25.949 -3.137  -15.982 7.856   -5.409 -2.482 C65  A1IYN 65  
A1IYN N66  N8  N  0 1 N N N N N N 26.392 -2.465  -14.765 7.494   -4.821 -1.185 N66  A1IYN 66  
A1IYN C67  C47 C  0 1 N N N N N N 22.994 1.362   -12.980 9.024   0.241  -0.862 C67  A1IYN 67  
A1IYN C68  C48 C  0 1 N N N N N N 22.883 0.104   -12.125 7.560   0.067  -0.449 C68  A1IYN 68  
A1IYN C69  C49 C  0 1 Y N N N N N 23.886 -1.011  -12.410 6.989   -1.209 -0.999 C69  A1IYN 69  
A1IYN N70  N9  N  0 1 Y N N N N N 24.167 -1.816  -11.350 5.833   -1.139 -1.658 N70  A1IYN 70  
A1IYN C71  C50 C  0 1 Y N N N N N 25.138 -2.831  -11.441 5.246   -2.221 -2.140 C71  A1IYN 71  
A1IYN N72  N10 N  0 1 Y N N N N N 25.738 -3.069  -12.642 5.781   -3.422 -1.981 N72  A1IYN 72  
A1IYN C73  C51 C  0 1 Y N N N N N 25.509 -2.273  -13.699 6.938   -3.563 -1.349 C73  A1IYN 73  
A1IYN C74  C52 C  0 1 Y N N N N N 24.530 -1.191  -13.638 7.598   -2.428 -0.846 C74  A1IYN 74  
A1IYN C75  C53 C  0 1 N N N N N N 24.272 -0.318  -14.846 8.953   -2.644 -0.227 C75  A1IYN 75  
A1IYN C76  C54 C  0 1 N N N N N N 22.827 0.095   -15.137 9.270   -1.600 0.842  C76  A1IYN 76  
A1IYN N77  N11 N  0 1 N N N N N N 22.348 1.206   -14.293 9.831   -0.419 0.164  N77  A1IYN 77  
A1IYN C78  C55 C  0 1 N N N N N N 27.773 -4.893  -6.674  -1.089  -1.965 -3.031 C78  A1IYN 78  
A1IYN C79  C56 C  0 1 N N N N N N 28.601 -3.964  -7.538  0.026   -1.289 -3.831 C79  A1IYN 79  
A1IYN H1   H1  H  0 1 N N N N N N 18.290 1.894   -19.426 14.876  4.108  -0.756 H1   A1IYN 80  
A1IYN H2   H2  H  0 1 N N N N N N 27.980 -6.986  -9.473  -3.145  -1.470 0.981  H2   A1IYN 81  
A1IYN H3   H3  H  0 1 N N N N N N 28.181 -8.617  -8.748  -1.454  -0.947 0.802  H3   A1IYN 82  
A1IYN H4   H4  H  0 1 N N N N N N 30.507 -8.931  -9.067  -3.744  0.751  1.815  H4   A1IYN 83  
A1IYN H5   H5  H  0 1 N N N N N N 31.502 -8.053  -7.857  -2.053  1.274  1.636  H5   A1IYN 84  
A1IYN H6   H6  H  0 1 N N N N N N 29.000 -9.170  -4.369  -3.700  4.823  0.179  H6   A1IYN 85  
A1IYN H7   H7  H  0 1 N N N N N N 33.433 -7.535  -2.943  -8.223  4.687  -1.796 H7   A1IYN 86  
A1IYN H10  H10 H  0 1 N N N N N N 16.422 2.699   -18.039 16.255  3.011  0.957  H10  A1IYN 87  
A1IYN H11  H11 H  0 1 N N N N N N 20.545 1.655   -18.457 12.645  3.238  -1.306 H11  A1IYN 88  
A1IYN H12  H12 H  0 1 N N N N N N 26.447 -7.760  -7.482  -2.057  -2.851 -0.722 H12  A1IYN 89  
A1IYN H13  H13 H  0 1 N N N N N N 27.873 -7.331  -6.478  -3.257  -1.797 -1.507 H13  A1IYN 90  
A1IYN H14  H14 H  0 1 N N N N N N 29.149 -8.765  -6.494  -3.514  3.235  1.525  H14  A1IYN 91  
A1IYN H15  H15 H  0 1 N N N N N N 29.574 -10.204 -7.481  -2.803  2.948  -0.081 H15  A1IYN 92  
A1IYN H16  H16 H  0 1 N N N N N N 31.530 -7.407  -1.407  -7.025  6.828  -1.638 H16  A1IYN 93  
A1IYN H17  H17 H  0 1 N N N N N N 27.122 -8.070  1.094   -2.696  10.093 0.345  H17  A1IYN 94  
A1IYN H18  H18 H  0 1 N N N N N N 33.184 -8.733  -6.455  -8.169  2.333  -1.753 H18  A1IYN 95  
A1IYN H19  H19 H  0 1 N N N N N N 33.949 -9.737  -5.177  -6.689  1.460  -1.290 H19  A1IYN 96  
A1IYN H20  H20 H  0 1 N N N N N N 35.450 -8.039  -4.860  -7.862  2.526  1.048  H20  A1IYN 97  
A1IYN H21  H21 H  0 1 N N N N N N 36.282 -6.092  -4.580  -10.000 1.248  2.078  H21  A1IYN 98  
A1IYN H22  H22 H  0 1 N N N N N N 33.617 -4.918  -3.786  -7.290  0.811  2.528  H22  A1IYN 99  
A1IYN H23  H23 H  0 1 N N N N N N 34.979 -5.479  -2.757  -8.539  0.678  3.809  H23  A1IYN 100 
A1IYN H24  H24 H  0 1 N N N N N N 34.523 -2.844  -3.096  -7.319  -1.560 2.096  H24  A1IYN 101 
A1IYN H25  H25 H  0 1 N N N N N N 36.106 -2.316  -5.212  -9.400  -2.769 2.263  H25  A1IYN 102 
A1IYN H26  H26 H  0 1 N N N N N N 34.392 -2.786  -5.471  -9.984  -1.741 3.607  H26  A1IYN 103 
A1IYN H27  H27 H  0 1 N N N N N N 36.886 -2.399  -6.914  -11.566 -2.874 1.941  H27  A1IYN 104 
A1IYN H28  H28 H  0 1 N N N N N N 38.518 -4.150  -8.658  -13.513 -1.470 0.278  H28  A1IYN 105 
A1IYN H29  H29 H  0 1 N N N N N N 34.197 -2.872  -7.707  -9.432  -3.947 0.935  H29  A1IYN 106 
A1IYN H30  H30 H  0 1 N N N N N N 33.989 -3.072  -9.480  -9.304  -4.067 -0.836 H30  A1IYN 107 
A1IYN H31  H31 H  0 1 N N N N N N 34.556 -4.453  -8.481  -9.258  -2.472 -0.046 H31  A1IYN 108 
A1IYN H32  H32 H  0 1 N N N N N N 35.689 -0.903  -8.151  -11.570 -5.153 1.028  H32  A1IYN 109 
A1IYN H33  H33 H  0 1 N N N N N N 37.100 -1.084  -9.248  -12.918 -4.685 -0.036 H33  A1IYN 110 
A1IYN H34  H34 H  0 1 N N N N N N 35.431 -1.157  -9.910  -11.454 -5.424 -0.727 H34  A1IYN 111 
A1IYN H35  H35 H  0 1 N N N N N N 36.563 -4.708  -9.938  -11.205 -3.481 -2.277 H35  A1IYN 112 
A1IYN H36  H36 H  0 1 N N N N N N 35.937 -3.358  -10.944 -12.670 -2.742 -1.586 H36  A1IYN 113 
A1IYN H37  H37 H  0 1 N N N N N N 37.605 -3.286  -10.283 -11.144 -1.825 -1.627 H37  A1IYN 114 
A1IYN H38  H38 H  0 1 N N N N N N 40.912 -4.884  -8.709  -15.850 -2.489 3.286  H38  A1IYN 115 
A1IYN H39  H39 H  0 1 N N N N N N 41.582 -3.973  -10.104 -17.216 -1.895 2.198  H39  A1IYN 116 
A1IYN H40  H40 H  0 1 N N N N N N 42.167 -3.298  -7.071  -17.394 -4.204 1.162  H40  A1IYN 117 
A1IYN H41  H41 H  0 1 N N N N N N 42.837 -2.387  -8.466  -16.028 -4.798 2.250  H41  A1IYN 118 
A1IYN H42  H42 H  0 1 N N N N N N 36.401 -3.730  -2.030  -7.332  -2.588 4.252  H42  A1IYN 119 
A1IYN H43  H43 H  0 1 N N N N N N 27.473 -11.610 -1.758  -5.974  8.459  -3.042 H43  A1IYN 120 
A1IYN H44  H44 H  0 1 N N N N N N 27.900 -10.725 -3.261  -4.334  8.410  -3.730 H44  A1IYN 121 
A1IYN H45  H45 H  0 1 N N N N N N 29.195 -11.440 -2.242  -5.117  6.906  -3.190 H45  A1IYN 122 
A1IYN H47  H47 H  0 1 N N N N N N 25.912 -1.413  -9.531  3.437   -0.319 -1.882 H47  A1IYN 123 
A1IYN H48  H48 H  0 1 N N N N N N 24.526 -2.324  -8.840  4.409   -0.097 -3.358 H48  A1IYN 124 
A1IYN H49  H49 H  0 1 N N N N N N 26.306 -1.974  -7.166  2.535   -0.934 -4.733 H49  A1IYN 125 
A1IYN H50  H50 H  0 1 N N N N N N 26.079 -3.718  -7.533  2.009   0.450  -3.745 H50  A1IYN 126 
A1IYN H51  H51 H  0 1 N N N N N N 29.114 -3.349  -9.977  0.937   -3.421 -2.571 H51  A1IYN 127 
A1IYN H52  H52 H  0 1 N N N N N N 27.998 -1.964  -10.228 1.908   -3.199 -4.047 H52  A1IYN 128 
A1IYN H53  H53 H  0 1 N N N N N N 27.153 -4.897  -9.934  3.337   -3.968 -2.184 H53  A1IYN 129 
A1IYN H54  H54 H  0 1 N N N N N N 27.274 -4.000  -11.485 2.811   -2.584 -1.196 H54  A1IYN 130 
A1IYN H55  H55 H  0 1 N N N N N N 28.871 -3.959  -14.735 6.784   -7.436 0.984  H55  A1IYN 131 
A1IYN H56  H56 H  0 1 N N N N N N 29.907 -2.615  -15.325 8.177   -7.282 -0.215 H56  A1IYN 132 
A1IYN H57  H57 H  0 1 N N N N N N 28.348 -2.609  -12.578 6.517   -7.191 -2.131 H57  A1IYN 133 
A1IYN H58  H58 H  0 1 N N N N N N 29.384 -1.265  -13.168 5.124   -7.345 -0.932 H58  A1IYN 134 
A1IYN H59  H59 H  0 1 N N N N N N 28.009 -1.008  -15.227 5.867   -5.203 0.206  H59  A1IYN 135 
A1IYN H60  H60 H  0 1 N N N N N N 24.896 -3.435  -15.874 6.965   -5.495 -3.103 H60  A1IYN 136 
A1IYN H61  H61 H  0 1 N N N N N N 26.050 -2.452  -16.837 8.586   -4.771 -2.979 H61  A1IYN 137 
A1IYN H62  H62 H  0 1 N N N N N N 26.567 -4.031  -16.153 8.286   -6.399 -2.325 H62  A1IYN 138 
A1IYN H63  H63 H  0 1 N N N N N N 24.059 1.591   -13.135 9.196   -0.228 -1.831 H63  A1IYN 139 
A1IYN H64  H64 H  0 1 N N N N N N 22.513 2.195   -12.447 9.274   1.301  -0.911 H64  A1IYN 140 
A1IYN H65  H65 H  0 1 N N N N N N 23.008 0.404   -11.074 7.495   0.048  0.638  H65  A1IYN 141 
A1IYN H66  H66 H  0 1 N N N N N N 21.874 -0.310  -12.271 6.979   0.909  -0.827 H66  A1IYN 142 
A1IYN H67  H67 H  0 1 N N N N N N 24.641 -0.862  -15.728 8.981   -3.635 0.226  H67  A1IYN 143 
A1IYN H68  H68 H  0 1 N N N N N N 24.856 0.605   -14.714 9.711   -2.592 -1.009 H68  A1IYN 144 
A1IYN H69  H69 H  0 1 N N N N N N 22.759 0.405   -16.190 8.358   -1.324 1.371  H69  A1IYN 145 
A1IYN H70  H70 H  0 1 N N N N N N 22.176 -0.775  -14.968 9.999   -2.002 1.546  H70  A1IYN 146 
A1IYN H72  H72 H  0 1 N N N N N N 28.444 -5.496  -6.045  -0.812  -2.999 -2.824 H72  A1IYN 147 
A1IYN H73  H73 H  0 1 N N N N N N 27.109 -4.295  -6.033  -2.013  -1.945 -3.609 H73  A1IYN 148 
A1IYN H74  H74 H  0 1 N N N N N N 29.121 -4.586  -8.281  -0.209  -0.233 -3.962 H74  A1IYN 149 
A1IYN H75  H75 H  0 1 N N N N N N 29.340 -3.481  -6.883  0.114   -1.766 -4.807 H75  A1IYN 150 
# 
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 
A1IYN C10 C11  DOUB Y N 1   
A1IYN C10 C9   SING Y N 2   
A1IYN C11 C6   SING Y N 3   
A1IYN C9  C8   DOUB Y N 4   
A1IYN C6  O4   SING N N 5   
A1IYN C6  C7   DOUB Y N 6   
A1IYN C8  C7   SING Y N 7   
A1IYN C8  BR12 SING N N 8   
A1IYN O4  C1   SING N N 9   
A1IYN C65 N66  SING N N 10  
A1IYN C7  C3   SING N N 11  
A1IYN C76 C75  SING N N 12  
A1IYN C76 N77  SING N N 13  
A1IYN C75 C74  SING N N 14  
A1IYN N66 C64  SING N N 15  
A1IYN N66 C73  SING N N 16  
A1IYN C62 C64  SING N N 17  
A1IYN C62 C63  SING N N 18  
A1IYN C64 C63  SING N N 19  
A1IYN C1  N77  SING N N 20  
A1IYN C1  N2   DOUB N N 21  
A1IYN N77 C67  SING N N 22  
A1IYN C3  N2   SING N N 23  
A1IYN C3  O5   DOUB N N 24  
A1IYN C73 C74  DOUB Y N 25  
A1IYN C73 N72  SING Y N 26  
A1IYN C74 C69  SING Y N 27  
A1IYN C67 C68  SING N N 28  
A1IYN N72 C71  DOUB Y N 29  
A1IYN C69 C68  SING N N 30  
A1IYN C69 N70  DOUB Y N 31  
A1IYN C71 N70  SING Y N 32  
A1IYN C71 N57  SING N N 33  
A1IYN C61 N57  SING N N 34  
A1IYN C61 C60  SING N N 35  
A1IYN N57 C58  SING N N 36  
A1IYN C47 C43  SING N N 37  
A1IYN C60 N56  SING N N 38  
A1IYN F53 C50  SING N N 39  
A1IYN C58 C59  SING N N 40  
A1IYN C51 C50  SING N N 41  
A1IYN C51 C52  SING N N 42  
A1IYN C46 C43  SING N N 43  
A1IYN C43 C45  SING N N 44  
A1IYN C43 C42  SING N N 45  
A1IYN C15 O16  SING N N 46  
A1IYN C15 C14  SING N N 47  
A1IYN C50 C52  SING N N 48  
A1IYN C50 C48  SING N N 49  
A1IYN N56 C59  SING N N 50  
A1IYN N56 C79  SING N N 51  
A1IYN O16 C17  SING N N 52  
A1IYN C17 C18  SING N N 53  
A1IYN N44 C42  SING N N 54  
A1IYN N44 C48  SING N N 55  
A1IYN C42 C40  SING N N 56  
A1IYN C48 O49  DOUB N N 57  
A1IYN C79 C78  SING N N 58  
A1IYN O13 C14  SING N N 59  
A1IYN O13 C78  SING N N 60  
A1IYN O41 C40  DOUB N N 61  
A1IYN C18 O19  SING N N 62  
A1IYN C40 N39  SING N N 63  
A1IYN O35 C33  DOUB N N 64  
A1IYN O19 C20  SING N N 65  
A1IYN N39 C38  SING N N 66  
A1IYN N39 C34  SING N N 67  
A1IYN C33 N32  SING N N 68  
A1IYN C33 C34  SING N N 69  
A1IYN C31 N32  SING N N 70  
A1IYN C31 C25  SING N N 71  
A1IYN C38 C37  SING N N 72  
A1IYN C34 C36  SING N N 73  
A1IYN C20 C25  DOUB Y N 74  
A1IYN C20 C21  SING Y N 75  
A1IYN C25 C24  SING Y N 76  
A1IYN C21 C22  DOUB Y N 77  
A1IYN C36 C37  SING N N 78  
A1IYN C37 O54  SING N N 79  
A1IYN C24 C23  DOUB Y N 80  
A1IYN C22 C23  SING Y N 81  
A1IYN C22 C26  SING N N 82  
A1IYN C55 C27  SING N N 83  
A1IYN C26 C27  DOUB Y N 84  
A1IYN C26 S30  SING Y N 85  
A1IYN C27 N28  SING Y N 86  
A1IYN S30 C29  SING Y N 87  
A1IYN N28 C29  DOUB Y N 88  
A1IYN C10 H1   SING N N 89  
A1IYN C15 H2   SING N N 90  
A1IYN C15 H3   SING N N 91  
A1IYN C17 H4   SING N N 92  
A1IYN C17 H5   SING N N 93  
A1IYN C21 H6   SING N N 94  
A1IYN C24 H7   SING N N 95  
A1IYN C9  H10  SING N N 96  
A1IYN C11 H11  SING N N 97  
A1IYN C14 H12  SING N N 98  
A1IYN C14 H13  SING N N 99  
A1IYN C18 H14  SING N N 100 
A1IYN C18 H15  SING N N 101 
A1IYN C23 H16  SING N N 102 
A1IYN C29 H17  SING N N 103 
A1IYN C31 H18  SING N N 104 
A1IYN C31 H19  SING N N 105 
A1IYN N32 H20  SING N N 106 
A1IYN C34 H21  SING N N 107 
A1IYN C36 H22  SING N N 108 
A1IYN C36 H23  SING N N 109 
A1IYN C37 H24  SING N N 110 
A1IYN C38 H25  SING N N 111 
A1IYN C38 H26  SING N N 112 
A1IYN C42 H27  SING N N 113 
A1IYN N44 H28  SING N N 114 
A1IYN C45 H29  SING N N 115 
A1IYN C45 H30  SING N N 116 
A1IYN C45 H31  SING N N 117 
A1IYN C46 H32  SING N N 118 
A1IYN C46 H33  SING N N 119 
A1IYN C46 H34  SING N N 120 
A1IYN C47 H35  SING N N 121 
A1IYN C47 H36  SING N N 122 
A1IYN C47 H37  SING N N 123 
A1IYN C51 H38  SING N N 124 
A1IYN C51 H39  SING N N 125 
A1IYN C52 H40  SING N N 126 
A1IYN C52 H41  SING N N 127 
A1IYN O54 H42  SING N N 128 
A1IYN C55 H43  SING N N 129 
A1IYN C55 H44  SING N N 130 
A1IYN C55 H45  SING N N 131 
A1IYN C58 H47  SING N N 132 
A1IYN C58 H48  SING N N 133 
A1IYN C59 H49  SING N N 134 
A1IYN C59 H50  SING N N 135 
A1IYN C60 H51  SING N N 136 
A1IYN C60 H52  SING N N 137 
A1IYN C61 H53  SING N N 138 
A1IYN C61 H54  SING N N 139 
A1IYN C62 H55  SING N N 140 
A1IYN C62 H56  SING N N 141 
A1IYN C63 H57  SING N N 142 
A1IYN C63 H58  SING N N 143 
A1IYN C64 H59  SING N N 144 
A1IYN C65 H60  SING N N 145 
A1IYN C65 H61  SING N N 146 
A1IYN C65 H62  SING N N 147 
A1IYN C67 H63  SING N N 148 
A1IYN C67 H64  SING N N 149 
A1IYN C68 H65  SING N N 150 
A1IYN C68 H66  SING N N 151 
A1IYN C75 H67  SING N N 152 
A1IYN C75 H68  SING N N 153 
A1IYN C76 H69  SING N N 154 
A1IYN C76 H70  SING N N 155 
A1IYN C78 H72  SING N N 156 
A1IYN C78 H73  SING N N 157 
A1IYN C79 H74  SING N N 158 
A1IYN C79 H75  SING N N 159 
# 
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 
A1IYN InChI            InChI                1.06  "InChI=1S/C56H71BrFN11O9S/c1-34-46(79-33-60-34)35-9-10-36(31-59-49(71)42-30-38(70)32-69(42)51(73)47(55(2,3)4)62-52(74)56(58)15-16-56)44(29-35)77-28-27-76-26-25-75-24-23-66-19-21-67(22-20-66)53-61-41-14-18-68(17-13-39(41)48(63-53)65(5)37-11-12-37)54-64-50(72)45-40(57)7-6-8-43(45)78-54/h6-10,29,33,37-38,42,47,70H,11-28,30-32H2,1-5H3,(H,59,71)(H,62,74)/t38-,42+,47-/m1/s1" 
A1IYN InChIKey         InChI                1.06  KFTDDIDLPUPBCQ-VJXNDNPNSA-N                                                                                                                                                                                                                                                                                                                                                         
A1IYN SMILES_CANONICAL CACTVS               3.385 "CN(C1CC1)c2nc(nc3CCN(CCc23)C4=NC(=O)c5c(Br)cccc5O4)N6CCN(CCOCCOCCOc7cc(ccc7CNC(=O)[C@@H]8C[C@@H](O)CN8C(=O)[C@@H](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%10C)CC6"                                                                                                                                                                                                                        
A1IYN SMILES           CACTVS               3.385 "CN(C1CC1)c2nc(nc3CCN(CCc23)C4=NC(=O)c5c(Br)cccc5O4)N6CCN(CCOCCOCCOc7cc(ccc7CNC(=O)[CH]8C[CH](O)CN8C(=O)[CH](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%10C)CC6"                                                                                                                                                                                                                              
A1IYN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4nc5c(c(n4)N(C)C6CC6)CCN(CC5)C7=NC(=O)c8c(cccc8Br)O7)CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O"                                                                                                                                                                                                                        
A1IYN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4nc5c(c(n4)N(C)C6CC6)CCN(CC5)C7=NC(=O)c8c(cccc8Br)O7)CNC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O"                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IYN 
_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-[2-[4-[7-(5-bromanyl-4-oxidanylidene-1,3-benzoxazin-2-yl)-4-[cyclopropyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethoxy]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 
A1IYN "Create component"   2025-01-14 PDBE 
A1IYN "Modify coordinates" 2025-01-14 PDBE 
A1IYN "Initial release"    2025-10-22 RCSB 
# 
