data_A1AOD
# 
_chem_comp.id                                    A1AOD 
_chem_comp.name                                  "1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H80 F N9 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        1014.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOD 
_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        9BFX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AOD C1   C1  C 0 1 N N N N N N 15.952 32.860 61.712 -0.173  -1.810 -4.895 C1   A1AOD 1   
A1AOD C10  C2  C 0 1 N N N N N N 19.395 33.282 51.965 5.919   0.695  0.252  C10  A1AOD 2   
A1AOD C11  C3  C 0 1 N N N N N N 19.618 31.829 52.326 6.745   -0.549 -0.082 C11  A1AOD 3   
A1AOD C12  C4  C 0 1 N N N N N N 19.199 30.947 51.173 8.217   -0.154 -0.234 C12  A1AOD 4   
A1AOD C13  C5  C 0 1 N N N N N N 20.999 30.442 49.663 9.736   0.136  1.665  C13  A1AOD 5   
A1AOD C14  C6  C 0 1 N N N N N N 21.868 30.826 48.549 10.569  -0.952 1.131  C14  A1AOD 6   
A1AOD C15  C7  C 0 1 N N N N N N 22.081 30.041 47.483 11.577  -1.433 1.854  C15  A1AOD 7   
A1AOD C16  C8  C 0 1 N N N N N N 23.002 30.573 46.420 12.365  -2.616 1.354  C16  A1AOD 8   
A1AOD C17  C9  C 0 1 N N N N N N 24.920 29.317 47.164 12.392  -1.789 -0.922 C17  A1AOD 9   
A1AOD C18  C10 C 0 1 N N N N N N 24.702 29.932 44.848 12.582  -4.165 -0.495 C18  A1AOD 10  
A1AOD C19  C11 C 0 1 N N N N N N 22.161 30.953 45.204 13.861  -2.304 1.434  C19  A1AOD 11  
A1AOD C2   C12 C 0 1 N N S N N N 15.886 32.574 60.225 -1.269  -1.137 -4.079 C2   A1AOD 12  
A1AOD C20  C13 C 0 1 N N N N N N 23.772 31.772 46.955 12.052  -3.839 2.219  C20  A1AOD 13  
A1AOD C21  C14 C 0 1 N N N N N N 19.890 32.650 49.560 7.868   1.704  1.446  C21  A1AOD 14  
A1AOD C22  C15 C 0 1 N N N N N N 20.178 33.632 50.701 6.400   1.288  1.579  C22  A1AOD 15  
A1AOD C23  C16 C 0 1 N N N N N N 18.197 35.846 52.718 3.920   2.683  0.562  C23  A1AOD 16  
A1AOD C24  C17 C 0 1 N N N N N N 19.842 37.262 54.726 1.486   1.271  1.813  C24  A1AOD 17  
A1AOD C25  C18 C 0 1 N N N N N N 20.841 37.701 53.666 2.247   0.552  2.929  C25  A1AOD 18  
A1AOD C26  C19 C 0 1 N N N N N N 20.391 37.731 56.067 1.573   2.783  2.030  C26  A1AOD 19  
A1AOD C27  C20 C 0 1 N N N N N N 18.424 32.125 57.411 -0.558  3.734  -1.445 C27  A1AOD 20  
A1AOD C28  C21 C 0 1 N N S N N N 17.580 31.485 56.309 -1.922  4.198  -0.937 C28  A1AOD 21  
A1AOD C29  C22 C 0 1 N N N N N N 16.462 31.875 54.318 -3.019  5.978  0.245  C29  A1AOD 22  
A1AOD C3   C23 C 0 1 N N N N N N 17.791 34.468 61.211 0.523   0.600  -5.107 C3   A1AOD 23  
A1AOD C30  C24 C 0 1 N N N N N N 15.211 31.104 54.719 -3.585  4.982  1.257  C30  A1AOD 24  
A1AOD C31  C25 C 0 1 Y N N N N N 14.417 29.431 56.314 -4.550  2.747  1.209  C31  A1AOD 25  
A1AOD C32  C26 C 0 1 Y N N N N N 14.064 29.232 57.645 -4.694  1.522  0.577  C32  A1AOD 26  
A1AOD C33  C27 C 0 1 Y N N N N N 13.078 28.309 57.976 -5.582  0.579  1.098  C33  A1AOD 27  
A1AOD C34  C28 C 0 1 Y N N N N N 12.418 27.592 56.992 -6.321  0.863  2.261  C34  A1AOD 28  
A1AOD C35  C29 C 0 1 Y N N N N N 12.760 27.806 55.664 -6.165  2.098  2.880  C35  A1AOD 29  
A1AOD C36  C30 C 0 1 Y N N N N N 13.746 28.720 55.325 -5.291  3.026  2.358  C36  A1AOD 30  
A1AOD C37  C31 C 0 1 N N N N N N 10.655 25.863 56.812 -8.006  -0.373 3.678  C37  A1AOD 31  
A1AOD C38  C32 C 0 1 N N N N N N 11.346 24.518 56.749 -9.353  0.259  3.323  C38  A1AOD 32  
A1AOD C39  C33 C 0 1 Y N N N N N 11.529 26.915 58.880 -6.875  -1.216 1.588  C39  A1AOD 33  
A1AOD C4   C34 C 0 1 N N N N N N 17.354 33.303 62.088 0.979   -0.857 -5.180 C4   A1AOD 34  
A1AOD C40  C35 C 0 1 Y N N N N N 10.706 26.178 59.886 -7.529  -2.542 1.557  C40  A1AOD 35  
A1AOD C41  C36 C 0 1 Y N N N N N 9.343  26.359 60.086 -8.675  -2.750 0.789  C41  A1AOD 36  
A1AOD C42  C37 C 0 1 N N S N N N 8.536  27.297 59.285 -9.252  -1.614 -0.016 C42  A1AOD 37  
A1AOD C43  C38 C 0 1 N N N N N N 7.217  27.280 57.339 -9.066  -0.812 -2.267 C43  A1AOD 38  
A1AOD C44  C39 C 0 1 N N N N N N 7.651  28.144 60.192 -10.703 -1.376 0.405  C44  A1AOD 39  
A1AOD C45  C40 C 0 1 Y N N N N N 9.355  24.776 61.791 -8.789  -4.955 1.449  C45  A1AOD 40  
A1AOD C46  C41 C 0 1 Y N N N N N 10.705 24.554 61.640 -7.654  -4.831 2.231  C46  A1AOD 41  
A1AOD C47  C42 C 0 1 Y N N N N N 11.381 25.267 60.679 -7.005  -3.611 2.293  C47  A1AOD 42  
A1AOD C48  C43 C 0 1 Y N N N N N 12.551 27.938 59.205 -5.969  -0.768 0.682  C48  A1AOD 43  
A1AOD C49  C44 C 0 1 N N N N N N 12.953 28.391 60.593 -5.469  -1.513 -0.525 C49  A1AOD 44  
A1AOD C5   C45 C 0 1 N N N N N N 18.559 34.060 58.937 -0.011  2.058  -3.208 C5   A1AOD 45  
A1AOD C50  C46 C 0 1 N N N N N N 12.295 29.610 61.220 -4.098  -2.123 -0.229 C50  A1AOD 46  
A1AOD C51  C47 C 0 1 N N N N N N 12.944 29.810 62.579 -4.243  -3.203 0.845  C51  A1AOD 47  
A1AOD C52  C48 C 0 1 N N N N N N 10.809 29.415 61.414 -3.154  -1.030 0.275  C52  A1AOD 48  
A1AOD C53  C49 C 0 1 N N N N N N 12.525 30.854 60.394 -3.521  -2.747 -1.504 C53  A1AOD 49  
A1AOD C54  C50 C 0 1 N N N N N N 14.462 32.294 59.904 -2.062  -2.161 -3.306 C54  A1AOD 50  
A1AOD C55  C51 C 0 1 N N N N N N 16.413 30.741 56.958 -2.463  3.186  0.079  C55  A1AOD 51  
A1AOD C6   C52 C 0 1 N N S N N N 18.238 33.632 57.534 -0.634  2.260  -1.847 C6   A1AOD 52  
A1AOD C7   C53 C 0 1 N N N N N N 18.683 35.318 55.826 1.393   1.668  -0.633 C7   A1AOD 53  
A1AOD C8   C54 C 0 1 N N S N N N 19.686 35.739 54.780 2.105   0.913  0.461  C8   A1AOD 54  
A1AOD C9   C55 C 0 1 N N N N N N 19.860 34.071 53.157 4.465   0.316  0.369  C9   A1AOD 55  
A1AOD F1   F1  F 0 1 N N N N N N 18.113 33.475 51.781 6.073   1.644  -0.765 F1   A1AOD 56  
A1AOD N1   N1  N 0 1 N N N N N N 16.356 33.735 59.460 -0.667  -0.198 -3.119 N1   A1AOD 57  
A1AOD N2   N2  N 0 1 N N R N N N 17.584 34.073 59.833 -0.064  0.841  -3.782 N2   A1AOD 58  
A1AOD N3   N3  N 0 1 N N N N N N 19.085 34.313 56.582 0.083   1.449  -0.860 N3   A1AOD 59  
A1AOD N4   N4  N 0 1 N N N N N N 19.256 35.201 53.486 3.524   1.276  0.461  N4   A1AOD 60  
A1AOD N5   N5  N 0 1 N N N N N N 20.089 31.311 50.090 8.647   0.547  0.984  N5   A1AOD 61  
A1AOD N6   N6  N 0 1 N N N N N N 23.974 29.532 46.062 11.997  -2.896 -0.040 N6   A1AOD 62  
A1AOD N7   N7  N 0 1 N N S N N N 15.386 30.395 55.980 -3.680  3.669  0.684  N7   A1AOD 63  
A1AOD N8   N8  N 0 1 Y N N N N N 11.511 26.782 57.552 -7.092  -0.246 2.540  N8   A1AOD 64  
A1AOD N9   N9  N 0 1 Y N N N N N 8.705  25.642 61.023 -9.257  -3.931 0.761  N9   A1AOD 65  
A1AOD O1   O1  O 0 1 N N N N N N 19.690 34.382 59.227 0.530   2.982  -3.777 O1   A1AOD 66  
A1AOD O2   O2  O 0 1 N N N N N N 21.128 29.336 50.143 10.029  0.666  2.719  O2   A1AOD 67  
A1AOD O3   O3  O 0 1 N N N N N N 20.750 33.608 53.830 4.142   -0.853 0.380  O3   A1AOD 68  
A1AOD O4   O4  O 0 1 N N N N N N 17.595 35.837 55.929 2.000   2.472  -1.308 O4   A1AOD 69  
A1AOD O5   O5  O 0 1 N N N N N N 17.102 32.479 55.429 -1.807  5.478  -0.313 O5   A1AOD 70  
A1AOD O6   O6  O 0 1 N N N N N N 7.728  26.515 58.418 -9.207  -1.944 -1.405 O6   A1AOD 71  
A1AOD O7   O7  O 0 1 N N N N N N 13.915 31.101 60.465 -2.791  -1.746 -2.253 O7   A1AOD 72  
A1AOD O8   O8  O 0 1 N N N N N N 13.774 33.014 59.225 -2.045  -3.326 -3.625 O8   A1AOD 73  
A1AOD H1   H1  H 0 1 N N N N N N 15.237 33.658 61.963 0.205   -2.670 -4.342 H1   A1AOD 74  
A1AOD H2   H2  H 0 1 N N N N N N 15.695 31.948 62.271 -0.593  -2.154 -5.840 H2   A1AOD 75  
A1AOD H13  H3  H 0 1 N N N N N N 20.684 31.666 52.543 6.645   -1.278 0.722  H13  A1AOD 76  
A1AOD H12  H4  H 0 1 N N N N N N 19.021 31.577 53.215 6.387   -0.984 -1.015 H12  A1AOD 77  
A1AOD H14  H5  H 0 1 N N N N N N 19.319 29.885 51.433 8.824   -1.049 -0.374 H14  A1AOD 78  
A1AOD H15  H6  H 0 1 N N N N N N 18.152 31.141 50.897 8.332   0.506  -1.094 H15  A1AOD 79  
A1AOD H141 H7  H 0 0 N N N N N N 22.360 31.786 48.588 10.363  -1.361 0.153  H141 A1AOD 80  
A1AOD H151 H8  H 0 0 N N N N N N 21.613 29.072 47.392 11.831  -0.975 2.798  H151 A1AOD 81  
A1AOD H17  H9  H 0 1 N N N N N N 25.641 28.536 46.882 13.472  -1.649 -0.866 H17  A1AOD 82  
A1AOD H18  H10 H 0 1 N N N N N N 25.458 30.253 47.373 12.108  -2.022 -1.948 H18  A1AOD 83  
A1AOD H16  H11 H 0 1 N N N N N N 24.370 29.001 48.063 11.890  -0.875 -0.604 H16  A1AOD 84  
A1AOD H19  H12 H 0 1 N N N N N N 25.429 29.151 44.582 12.137  -4.990 0.062  H19  A1AOD 85  
A1AOD H20  H13 H 0 1 N N N N N N 23.989 30.066 44.021 12.383  -4.296 -1.558 H20  A1AOD 86  
A1AOD H21  H14 H 0 1 N N N N N N 25.232 30.878 45.033 13.658  -4.150 -0.325 H21  A1AOD 87  
A1AOD H22  H15 H 0 1 N N N N N N 22.816 31.345 44.412 14.134  -2.096 2.469  H22  A1AOD 88  
A1AOD H23  H16 H 0 1 N N N N N N 21.630 30.064 44.833 14.431  -3.160 1.073  H23  A1AOD 89  
A1AOD H24  H17 H 0 1 N N N N N N 21.430 31.724 45.490 14.083  -1.433 0.818  H24  A1AOD 90  
A1AOD H3   H18 H 0 1 N N N N N N 16.502 31.693 59.993 -1.940  -0.593 -4.747 H3   A1AOD 91  
A1AOD H27  H19 H 0 1 N N N N N N 24.443 32.156 46.173 10.987  -4.061 2.162  H27  A1AOD 92  
A1AOD H26  H20 H 0 1 N N N N N N 23.064 32.561 47.250 12.622  -4.695 1.858  H26  A1AOD 93  
A1AOD H25  H21 H 0 1 N N N N N N 24.365 31.466 47.829 12.325  -3.631 3.254  H25  A1AOD 94  
A1AOD H28  H22 H 0 1 N N N N N N 20.580 32.831 48.723 7.954   2.514  0.722  H28  A1AOD 95  
A1AOD H29  H23 H 0 1 N N N N N N 18.853 32.768 49.213 8.243   2.036  2.414  H29  A1AOD 96  
A1AOD H31  H24 H 0 1 N N N N N N 19.897 34.645 50.378 5.795   2.160  1.828  H31  A1AOD 97  
A1AOD H30  H25 H 0 1 N N N N N N 21.254 33.605 50.930 6.303   0.541  2.367  H30  A1AOD 98  
A1AOD H34  H26 H 0 1 N N N N N N 18.028 35.288 51.785 4.114   2.932  1.605  H34  A1AOD 99  
A1AOD H32  H27 H 0 1 N N N N N N 17.270 35.858 53.310 4.823   2.849  -0.025 H32  A1AOD 100 
A1AOD H33  H28 H 0 1 N N N N N N 18.494 36.878 52.480 3.117   3.315  0.181  H33  A1AOD 101 
A1AOD H35  H29 H 0 1 N N N N N N 18.865 37.730 54.537 0.441   0.961  1.828  H35  A1AOD 102 
A1AOD H37  H30 H 0 1 N N N N N N 20.918 38.798 53.666 3.292   0.861  2.914  H37  A1AOD 103 
A1AOD H38  H31 H 0 1 N N N N N N 21.826 37.265 53.888 1.806   0.807  3.892  H38  A1AOD 104 
A1AOD H36  H32 H 0 1 N N N N N N 20.502 37.357 52.678 2.185   -0.526 2.774  H36  A1AOD 105 
A1AOD H39  H33 H 0 1 N N N N N N 20.512 38.824 56.052 2.605   3.061  2.242  H39  A1AOD 106 
A1AOD H40  H34 H 0 1 N N N N N N 19.691 37.450 56.868 1.236   3.299  1.130  H40  A1AOD 107 
A1AOD H41  H35 H 0 1 N N N N N N 21.367 37.257 56.250 0.939   3.067  2.870  H41  A1AOD 108 
A1AOD H43  H36 H 0 1 N N N N N N 19.484 31.923 57.197 -0.271  4.332  -2.310 H43  A1AOD 109 
A1AOD H42  H37 H 0 1 N N N N N N 18.149 31.663 58.371 0.185   3.857  -0.657 H42  A1AOD 110 
A1AOD H44  H38 H 0 1 N N N N N N 18.202 30.759 55.764 -2.615  4.265  -1.778 H44  A1AOD 111 
A1AOD H45  H39 H 0 1 N N N N N N 16.179 32.661 53.603 -3.746  6.136  -0.553 H45  A1AOD 112 
A1AOD H46  H40 H 0 1 N N N N N N 17.167 31.180 53.839 -2.820  6.927  0.744  H46  A1AOD 113 
A1AOD H5   H41 H 0 1 N N N N N N 18.855 34.690 61.383 1.378   1.259  -5.254 H5   A1AOD 114 
A1AOD H6   H42 H 0 1 N N N N N N 17.189 35.359 61.441 -0.222  0.789  -5.880 H6   A1AOD 115 
A1AOD H47  H43 H 0 1 N N N N N N 14.376 31.812 54.823 -2.932  4.947  2.129  H47  A1AOD 116 
A1AOD H48  H44 H 0 1 N N N N N N 14.976 30.374 53.931 -4.578  5.310  1.566  H48  A1AOD 117 
A1AOD H49  H45 H 0 1 N N N N N N 14.557 29.796 58.423 -4.124  1.298  -0.313 H49  A1AOD 118 
A1AOD H50  H46 H 0 1 N N N N N N 12.253 27.255 54.886 -6.730  2.330  3.771  H50  A1AOD 119 
A1AOD H51  H47 H 0 1 N N N N N N 13.994 28.881 54.286 -5.178  3.983  2.845  H51  A1AOD 120 
A1AOD H52  H48 H 0 1 N N N N N N 9.687  25.761 57.325 -7.582  0.138  4.543  H52  A1AOD 121 
A1AOD H53  H49 H 0 1 N N N N N N 10.491 26.245 55.794 -8.150  -1.427 3.913  H53  A1AOD 122 
A1AOD H55  H50 H 0 1 N N N N N N 10.716 23.807 56.194 -9.198  1.288  2.999  H55  A1AOD 123 
A1AOD H54  H51 H 0 1 N N N N N N 12.314 24.627 56.238 -9.821  -0.309 2.519  H54  A1AOD 124 
A1AOD H56  H52 H 0 1 N N N N N N 11.510 24.142 57.770 -10.002 0.249  4.199  H56  A1AOD 125 
A1AOD H7   H53 H 0 1 N N N N N N 17.365 33.618 63.142 1.769   -1.021 -4.446 H7   A1AOD 126 
A1AOD H8   H54 H 0 1 N N N N N N 18.050 32.463 61.949 1.372   -1.059 -6.176 H8   A1AOD 127 
A1AOD H57  H55 H 0 1 N N N N N N 9.198  27.958 58.706 -8.669  -0.710 0.162  H57  A1AOD 128 
A1AOD H58  H56 H 0 1 N N N N N N 6.599  26.638 56.694 -9.040  -1.147 -3.304 H58  A1AOD 129 
A1AOD H59  H57 H 0 1 N N N N N N 6.603  28.104 57.732 -9.912  -0.140 -2.124 H59  A1AOD 130 
A1AOD H60  H58 H 0 1 N N N N N N 8.052  27.692 56.754 -8.141  -0.288 -2.031 H60  A1AOD 131 
A1AOD H62  H59 H 0 1 N N N N N N 7.056  28.838 59.580 -10.752 -1.249 1.487  H62  A1AOD 132 
A1AOD H61  H60 H 0 1 N N N N N N 6.977  27.488 60.763 -11.080 -0.477 -0.083 H61  A1AOD 133 
A1AOD H63  H61 H 0 1 N N N N N N 8.281  28.717 60.888 -11.311 -2.231 0.112  H63  A1AOD 134 
A1AOD H64  H62 H 0 1 N N N N N N 8.812  24.234 62.551 -9.298  -5.906 1.398  H64  A1AOD 135 
A1AOD H65  H63 H 0 1 N N N N N N 11.221 23.837 62.262 -7.280  -5.678 2.786  H65  A1AOD 136 
A1AOD H66  H64 H 0 1 N N N N N N 12.442 25.116 60.542 -6.117  -3.486 2.895  H66  A1AOD 137 
A1AOD H68  H65 H 0 1 N N N N N N 12.762 27.545 61.270 -6.172  -2.308 -0.777 H68  A1AOD 138 
A1AOD H67  H66 H 0 1 N N N N N N 14.033 28.597 60.558 -5.386  -0.825 -1.366 H67  A1AOD 139 
A1AOD H69  H67 H 0 1 N N N N N N 12.498 30.686 63.074 -4.990  -3.931 0.530  H69  A1AOD 140 
A1AOD H71  H68 H 0 1 N N N N N N 12.780 28.916 63.199 -3.285  -3.704 0.988  H71  A1AOD 141 
A1AOD H70  H69 H 0 1 N N N N N N 14.024 29.973 62.449 -4.556  -2.743 1.783  H70  A1AOD 142 
A1AOD H73  H70 H 0 1 N N N N N N 10.376 30.318 61.869 -3.560  -0.589 1.185  H73  A1AOD 143 
A1AOD H72  H71 H 0 1 N N N N N N 10.333 29.231 60.439 -2.176  -1.463 0.486  H72  A1AOD 144 
A1AOD H74  H72 H 0 1 N N N N N N 10.636 28.553 62.075 -3.052  -0.258 -0.488 H74  A1AOD 145 
A1AOD H76  H73 H 0 1 N N N N N N 12.217 30.686 59.351 -2.848  -3.561 -1.236 H76  A1AOD 146 
A1AOD H75  H74 H 0 1 N N N N N N 11.962 31.702 60.811 -4.334  -3.136 -2.116 H75  A1AOD 147 
A1AOD H78  H75 H 0 1 N N N N N N 16.791 29.817 57.420 -2.664  2.242  -0.427 H78  A1AOD 148 
A1AOD H77  H76 H 0 1 N N N N N N 15.967 31.383 57.732 -1.716  3.024  0.857  H77  A1AOD 149 
A1AOD H9   H77 H 0 1 N N N N N N 17.185 33.871 57.324 -1.679  1.949  -1.879 H9   A1AOD 150 
A1AOD H11  H78 H 0 1 N N N N N N 20.662 35.304 55.041 2.004   -0.159 0.287  H11  A1AOD 151 
A1AOD H4   H79 H 0 1 N N N N N N 16.359 33.508 58.486 -1.357  0.143  -2.465 H4   A1AOD 152 
A1AOD H10  H80 H 0 1 N N N N N N 20.032 34.005 56.490 -0.385  0.755  -0.370 H10  A1AOD 153 
# 
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 
A1AOD C1  C2   SING N N 1   
A1AOD C1  C4   SING N N 2   
A1AOD C2  N1   SING N N 3   
A1AOD C2  C54  SING N N 4   
A1AOD N1  N2   SING N N 5   
A1AOD N2  C3   SING N N 6   
A1AOD N2  C5   SING N N 7   
A1AOD C3  C4   SING N N 8   
A1AOD C5  O1   DOUB N N 9   
A1AOD C5  C6   SING N N 10  
A1AOD C6  N3   SING N N 11  
A1AOD C6  C27  SING N N 12  
A1AOD N3  C7   SING N N 13  
A1AOD C7  C8   SING N N 14  
A1AOD C7  O4   DOUB N N 15  
A1AOD C8  N4   SING N N 16  
A1AOD C8  C24  SING N N 17  
A1AOD N4  C9   SING N N 18  
A1AOD N4  C23  SING N N 19  
A1AOD C9  C10  SING N N 20  
A1AOD C9  O3   DOUB N N 21  
A1AOD C10 F1   SING N N 22  
A1AOD C10 C11  SING N N 23  
A1AOD C10 C22  SING N N 24  
A1AOD C11 C12  SING N N 25  
A1AOD C12 N5   SING N N 26  
A1AOD N5  C13  SING N N 27  
A1AOD N5  C21  SING N N 28  
A1AOD C13 C14  SING N N 29  
A1AOD C13 O2   DOUB N N 30  
A1AOD C14 C15  DOUB N E 31  
A1AOD C15 C16  SING N N 32  
A1AOD C16 N6   SING N N 33  
A1AOD C16 C19  SING N N 34  
A1AOD C16 C20  SING N N 35  
A1AOD N6  C17  SING N N 36  
A1AOD N6  C18  SING N N 37  
A1AOD C21 C22  SING N N 38  
A1AOD C24 C25  SING N N 39  
A1AOD C24 C26  SING N N 40  
A1AOD C27 C28  SING N N 41  
A1AOD C28 O5   SING N N 42  
A1AOD C28 C55  SING N N 43  
A1AOD O5  C29  SING N N 44  
A1AOD C29 C30  SING N N 45  
A1AOD C30 N7   SING N N 46  
A1AOD N7  C31  SING N N 47  
A1AOD N7  C55  SING N N 48  
A1AOD C31 C32  DOUB Y N 49  
A1AOD C31 C36  SING Y N 50  
A1AOD C32 C33  SING Y N 51  
A1AOD C33 C34  DOUB Y N 52  
A1AOD C33 C48  SING Y N 53  
A1AOD C34 C35  SING Y N 54  
A1AOD C34 N8   SING Y N 55  
A1AOD C35 C36  DOUB Y N 56  
A1AOD N8  C37  SING N N 57  
A1AOD N8  C39  SING Y N 58  
A1AOD C37 C38  SING N N 59  
A1AOD C39 C40  SING N N 60  
A1AOD C39 C48  DOUB Y N 61  
A1AOD C40 C41  DOUB Y N 62  
A1AOD C40 C47  SING Y N 63  
A1AOD C41 C42  SING N N 64  
A1AOD C41 N9   SING Y N 65  
A1AOD C42 O6   SING N N 66  
A1AOD C42 C44  SING N N 67  
A1AOD O6  C43  SING N N 68  
A1AOD N9  C45  DOUB Y N 69  
A1AOD C45 C46  SING Y N 70  
A1AOD C46 C47  DOUB Y N 71  
A1AOD C48 C49  SING N N 72  
A1AOD C49 C50  SING N N 73  
A1AOD C50 C51  SING N N 74  
A1AOD C50 C52  SING N N 75  
A1AOD C50 C53  SING N N 76  
A1AOD C53 O7   SING N N 77  
A1AOD O7  C54  SING N N 78  
A1AOD C54 O8   DOUB N N 79  
A1AOD C1  H1   SING N N 80  
A1AOD C1  H2   SING N N 81  
A1AOD C11 H13  SING N N 82  
A1AOD C11 H12  SING N N 83  
A1AOD C12 H14  SING N N 84  
A1AOD C12 H15  SING N N 85  
A1AOD C14 H141 SING N N 86  
A1AOD C15 H151 SING N N 87  
A1AOD C17 H17  SING N N 88  
A1AOD C17 H18  SING N N 89  
A1AOD C17 H16  SING N N 90  
A1AOD C18 H19  SING N N 91  
A1AOD C18 H20  SING N N 92  
A1AOD C18 H21  SING N N 93  
A1AOD C19 H22  SING N N 94  
A1AOD C19 H23  SING N N 95  
A1AOD C19 H24  SING N N 96  
A1AOD C2  H3   SING N N 97  
A1AOD C20 H27  SING N N 98  
A1AOD C20 H26  SING N N 99  
A1AOD C20 H25  SING N N 100 
A1AOD C21 H28  SING N N 101 
A1AOD C21 H29  SING N N 102 
A1AOD C22 H31  SING N N 103 
A1AOD C22 H30  SING N N 104 
A1AOD C23 H34  SING N N 105 
A1AOD C23 H32  SING N N 106 
A1AOD C23 H33  SING N N 107 
A1AOD C24 H35  SING N N 108 
A1AOD C25 H37  SING N N 109 
A1AOD C25 H38  SING N N 110 
A1AOD C25 H36  SING N N 111 
A1AOD C26 H39  SING N N 112 
A1AOD C26 H40  SING N N 113 
A1AOD C26 H41  SING N N 114 
A1AOD C27 H43  SING N N 115 
A1AOD C27 H42  SING N N 116 
A1AOD C28 H44  SING N N 117 
A1AOD C29 H45  SING N N 118 
A1AOD C29 H46  SING N N 119 
A1AOD C3  H5   SING N N 120 
A1AOD C3  H6   SING N N 121 
A1AOD C30 H47  SING N N 122 
A1AOD C30 H48  SING N N 123 
A1AOD C32 H49  SING N N 124 
A1AOD C35 H50  SING N N 125 
A1AOD C36 H51  SING N N 126 
A1AOD C37 H52  SING N N 127 
A1AOD C37 H53  SING N N 128 
A1AOD C38 H55  SING N N 129 
A1AOD C38 H54  SING N N 130 
A1AOD C38 H56  SING N N 131 
A1AOD C4  H7   SING N N 132 
A1AOD C4  H8   SING N N 133 
A1AOD C42 H57  SING N N 134 
A1AOD C43 H58  SING N N 135 
A1AOD C43 H59  SING N N 136 
A1AOD C43 H60  SING N N 137 
A1AOD C44 H62  SING N N 138 
A1AOD C44 H61  SING N N 139 
A1AOD C44 H63  SING N N 140 
A1AOD C45 H64  SING N N 141 
A1AOD C46 H65  SING N N 142 
A1AOD C47 H66  SING N N 143 
A1AOD C49 H68  SING N N 144 
A1AOD C49 H67  SING N N 145 
A1AOD C51 H69  SING N N 146 
A1AOD C51 H71  SING N N 147 
A1AOD C51 H70  SING N N 148 
A1AOD C52 H73  SING N N 149 
A1AOD C52 H72  SING N N 150 
A1AOD C52 H74  SING N N 151 
A1AOD C53 H76  SING N N 152 
A1AOD C53 H75  SING N N 153 
A1AOD C55 H78  SING N N 154 
A1AOD C55 H77  SING N N 155 
A1AOD C6  H9   SING N N 156 
A1AOD C8  H11  SING N N 157 
A1AOD N1  H4   SING N N 158 
A1AOD N3  H10  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 
A1AOD SMILES           ACDLabs              12.01 "CN(C)C(C)(C)/C=C/C(=O)N1CCC(F)(CC1)C(=O)N(C)C(C(C)C)C(=O)NC1CC2CN(CCO2)c2cc3c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c(c1cccnc1C(C)OC)n(CC)c3cc2"                                                                                                                                                                                                             
A1AOD InChI            InChI                1.06  "InChI=1S/C55H80FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-21,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67)" 
A1AOD InChIKey         InChI                1.06  FMVRFNQWQULZJI-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                           
A1AOD SMILES_CANONICAL CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C[C@H]5C[N@@]3CCO5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@]6(F)CCN(CC6)C(=O)\C=C\C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC"                                                                                                                                                                               
A1AOD SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](C[CH]5C[N]3CCO5)NC(=O)[CH](C(C)C)N(C)C(=O)[C]6(F)CCN(CC6)C(=O)C=CC(C)(C)N(C)C)c1c7cccnc7[CH](C)OC"                                                                                                                                                                                            
A1AOD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](C[C@H]6CN3CCO6)NC(=O)[C@H](C(C)C)N(C)C(=O)C7(CCN(CC7)C(=O)/C=C/C(C)(C)N(C)C)F)(C)C"                                                                                                                                                                                          
A1AOD SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(CC6CN3CCO6)NC(=O)C(C(C)C)N(C)C(=O)C7(CCN(CC7)C(=O)C=CC(C)(C)N(C)C)F)(C)C"                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1AOD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOD "Create component" 2024-04-19 RCSB 
A1AOD "Modify PCM"       2024-09-27 PDBE 
A1AOD "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AOD 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
