data_A1AOK
# 
_chem_comp.id                                    A1AOK 
_chem_comp.name                                  "(3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H68 N6 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                        905.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOK 
_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        9BFZ 
_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 
A1AOK C1  C1  C 0 1 N N N N N N 45.908 -37.284 5.817  -2.857  -1.351 -0.403 C1  A1AOK 1   
A1AOK C10 C2  C 0 1 N N N N N N 52.341 -31.358 11.236 3.325   1.815  -1.107 C10 A1AOK 2   
A1AOK C11 C3  C 0 1 N N N N N N 53.853 -31.155 11.362 4.640   2.544  -1.390 C11 A1AOK 3   
A1AOK C12 C4  C 0 1 N N N N N N 51.742 -31.552 12.631 3.422   0.373  -1.607 C12 A1AOK 4   
A1AOK C13 C5  C 0 1 N N N N N N 51.655 -30.127 10.624 3.055   1.816  0.399  C13 A1AOK 5   
A1AOK C14 C6  C 0 1 Y N N N N N 52.070 -29.639 9.268  3.977   0.842  1.083  C14 A1AOK 6   
A1AOK C15 C7  C 0 1 Y N N N N N 53.025 -28.675 8.984  5.177   1.126  1.647  C15 A1AOK 7   
A1AOK C16 C8  C 0 1 Y N N N N N 53.895 -27.932 9.916  5.812   2.461  1.672  C16 A1AOK 8   
A1AOK C17 C9  C 0 1 Y N N N N N 55.271 -28.222 10.003 7.049   2.661  1.058  C17 A1AOK 9   
A1AOK C18 C10 C 0 1 N N N N N N 55.933 -29.299 9.175  7.741   1.516  0.364  C18 A1AOK 10  
A1AOK C19 C11 C 0 1 N N N N N N 57.401 -29.108 8.816  7.312   1.474  -1.103 C19 A1AOK 11  
A1AOK C2  C12 C 0 1 N N S N N N 46.380 -35.686 7.589  -1.107  -2.348 -1.776 C2  A1AOK 12  
A1AOK C20 C13 C 0 1 N N N N N N 58.462 -30.337 10.626 7.815   0.420  -3.197 C20 A1AOK 13  
A1AOK C21 C14 C 0 1 Y N N N N N 56.033 -27.488 10.918 7.636   3.910  1.085  C21 A1AOK 14  
A1AOK C22 C15 C 0 1 Y N N N N N 55.477 -26.502 11.706 7.001   4.962  1.720  C22 A1AOK 15  
A1AOK C23 C16 C 0 1 Y N N N N N 54.136 -26.217 11.608 5.775   4.770  2.332  C23 A1AOK 16  
A1AOK C24 C17 C 0 1 Y N N N N N 53.350 -26.926 10.724 5.174   3.529  2.307  C24 A1AOK 17  
A1AOK C25 C18 C 0 1 N N N N N N 53.945 -27.555 6.865  7.002   -0.097 2.884  C25 A1AOK 18  
A1AOK C26 C19 C 0 1 N N N N N N 53.220 -26.257 6.609  6.809   0.249  4.362  C26 A1AOK 19  
A1AOK C27 C20 C 0 1 N N N N N N 46.356 -34.148 7.460  -1.410  -3.756 -1.264 C27 A1AOK 20  
A1AOK C28 C21 C 0 1 Y N N N N N 47.349 -33.634 6.448  -0.292  -4.212 -0.360 C28 A1AOK 21  
A1AOK C29 C22 C 0 1 Y N N N N N 48.267 -32.649 6.801  0.698   -3.326 0.012  C29 A1AOK 22  
A1AOK C3  C23 C 0 1 N N N N N N 46.039 -36.041 9.034  -1.819  -2.121 -3.084 C3  A1AOK 23  
A1AOK C30 C24 C 0 1 Y N N N N N 49.183 -32.142 5.880  1.735   -3.748 0.842  C30 A1AOK 24  
A1AOK C31 C25 C 0 1 Y N N N N N 50.185 -31.126 6.300  2.807   -2.802 1.242  C31 A1AOK 25  
A1AOK C32 C26 C 0 1 Y N N N N N 50.510 -30.960 7.644  2.730   -1.465 0.882  C32 A1AOK 26  
A1AOK C33 C27 C 0 1 Y N N N N N 51.509 -30.046 8.012  3.750   -0.591 1.266  C33 A1AOK 27  
A1AOK C34 C28 C 0 1 Y N N N N N 52.157 -29.306 7.000  4.857   -1.077 1.989  C34 A1AOK 28  
A1AOK C35 C29 C 0 1 Y N N N N N 51.852 -29.460 5.652  4.909   -2.422 2.345  C35 A1AOK 29  
A1AOK C36 C30 C 0 1 Y N N N N N 50.874 -30.370 5.325  3.902   -3.268 1.979  C36 A1AOK 30  
A1AOK C37 C31 C 0 1 Y N N N N N 49.218 -32.702 4.596  1.763   -5.064 1.300  C37 A1AOK 31  
A1AOK C38 C32 C 0 1 Y N N N N N 48.312 -33.692 4.236  0.761   -5.945 0.927  C38 A1AOK 32  
A1AOK C39 C33 C 0 1 Y N N N N N 47.379 -34.152 5.160  -0.265  -5.517 0.095  C39 A1AOK 33  
A1AOK C4  C34 C 0 1 N N N N N N 46.888 -36.261 11.391 -2.408  -0.660 -4.958 C4  A1AOK 34  
A1AOK C40 C35 C 0 1 N N S N N N 44.921 -37.752 4.716  -3.311  -0.397 0.671  C40 A1AOK 35  
A1AOK C41 C36 C 0 1 N N N N N N 44.651 -39.270 4.785  -2.625  -0.753 1.992  C41 A1AOK 36  
A1AOK C42 C37 C 0 1 N N N N N N 44.103 -39.574 6.170  -1.119  -0.516 1.864  C42 A1AOK 37  
A1AOK C43 C38 C 0 1 N N N N N N 43.667 -39.742 3.718  -3.186  0.126  3.111  C43 A1AOK 38  
A1AOK C44 C39 C 0 1 N N N N N N 46.443 -38.072 2.750  -5.374  -1.785 1.174  C44 A1AOK 39  
A1AOK C45 C40 C 0 1 N N N N N N 45.034 -36.045 3.024  -5.537  0.593  0.667  C45 A1AOK 40  
A1AOK C46 C41 C 0 1 N N S N N N 45.517 -35.566 1.676  -7.016  0.516  0.946  C46 A1AOK 41  
A1AOK C47 C42 C 0 1 N N N N N N 44.751 -36.172 0.483  -7.287  0.298  2.458  C47 A1AOK 42  
A1AOK C48 C43 C 0 1 N N N N N N 43.445 -35.388 0.559  -8.689  0.912  2.651  C48 A1AOK 43  
A1AOK C49 C44 C 0 1 N N N N N N 43.076 -32.986 1.030  -10.020 2.592  1.349  C49 A1AOK 44  
A1AOK C5  C45 C 0 1 N N N N N N 47.294 -35.058 12.219 -2.764  0.825  -5.036 C5  A1AOK 45  
A1AOK C50 C46 C 0 1 N N N N N N 43.643 -31.656 1.462  -11.183 2.468  2.300  C50 A1AOK 46  
A1AOK C51 C47 C 0 1 N N N N N N 43.126 -30.516 0.609  -12.312 3.396  1.848  C51 A1AOK 47  
A1AOK C52 C48 C 0 1 N N N N N N 45.285 -34.075 1.437  -7.699  1.886  0.703  C52 A1AOK 48  
A1AOK C6  C49 C 0 1 N N N N N N 48.694 -34.627 11.832 -1.528  1.699  -4.857 C6  A1AOK 49  
A1AOK C7  C50 C 0 1 N N S N N N 48.763 -34.304 10.340 -0.432  0.973  -4.086 C7  A1AOK 50  
A1AOK C8  C51 C 0 1 N N N N N N 50.203 -34.013 9.965  0.470   1.970  -3.402 C8  A1AOK 51  
A1AOK C9  C52 C 0 1 N N N N N N 52.055 -32.605 10.395 2.179   2.530  -1.829 C9  A1AOK 52  
A1AOK N1  N1  N 0 1 N N N N N N 45.481 -36.317 6.639  -1.567  -1.362 -0.794 N1  A1AOK 53  
A1AOK N2  N2  N 0 1 N N S N N N 47.048 -35.923 9.957  -1.746  -0.914 -3.675 N2  A1AOK 54  
A1AOK N3  N3  N 0 1 Y N N N N N 53.087 -28.481 7.604  5.714   -0.018 2.192  N3  A1AOK 55  
A1AOK N4  N4  N 0 1 N N N N N N 48.300 -35.451 9.573  -1.036  0.094  -3.072 N4  A1AOK 56  
A1AOK N5  N5  N 0 1 N N N N N N 45.454 -37.253 3.437  -4.763  -0.498 0.833  N5  A1AOK 57  
A1AOK N6  N6  N 0 1 N N N N N N 43.875 -34.054 1.008  -8.905  1.862  1.550  N6  A1AOK 58  
A1AOK O1  O1  O 0 1 N N N N N N 47.031 -37.797 5.901  -3.652  -2.112 -0.913 O1  A1AOK 59  
A1AOK O2  O2  O 0 1 N N N N N N 50.653 -32.942 10.609 1.309   1.545  -2.442 O2  A1AOK 60  
A1AOK O3  O3  O 0 1 N N N N N N 58.306 -29.119 9.917  8.059   0.467  -1.789 O3  A1AOK 61  
A1AOK O4  O4  O 0 1 N N N N N N 50.842 -34.683 9.205  0.439   3.137  -3.714 O4  A1AOK 62  
A1AOK O5  O5  O 0 1 N N N N N N 44.926 -36.416 9.360  -2.450  -3.018 -3.601 O5  A1AOK 63  
A1AOK O6  O6  O 0 1 N N N N N N 48.321 -34.237 2.960  0.782   -7.227 1.375  O6  A1AOK 64  
A1AOK O7  O7  O 0 1 N N N N N N 41.889 -33.114 0.725  -10.088 3.348  0.403  O7  A1AOK 65  
A1AOK O8  O8  O 0 1 N N N N N N 44.285 -35.372 3.734  -5.044  1.636  0.293  O8  A1AOK 66  
A1AOK H14 H1  H 0 1 N N N N N N 54.054 -30.258 11.967 5.030   2.227  -2.358 H14 A1AOK 67  
A1AOK H12 H2  H 0 1 N N N N N N 54.301 -32.034 11.849 4.464   3.619  -1.403 H12 A1AOK 68  
A1AOK H13 H3  H 0 1 N N N N N N 54.290 -31.027 10.361 5.364   2.303  -0.611 H13 A1AOK 69  
A1AOK H17 H4  H 0 1 N N N N N N 51.942 -30.661 13.244 4.292   -0.109 -1.161 H17 A1AOK 70  
A1AOK H15 H5  H 0 1 N N N N N N 50.656 -31.702 12.546 2.520   -0.171 -1.324 H15 A1AOK 71  
A1AOK H16 H6  H 0 1 N N N N N N 52.197 -32.433 13.106 3.522   0.371  -2.693 H16 A1AOK 72  
A1AOK H19 H7  H 0 1 N N N N N N 50.581 -30.358 10.564 3.225   2.817  0.797  H19 A1AOK 73  
A1AOK H18 H8  H 0 1 N N N N N N 51.813 -29.294 11.324 2.020   1.525  0.581  H18 A1AOK 74  
A1AOK H20 H9  H 0 1 N N N N N N 55.851 -30.242 9.735  8.821   1.656  0.423  H20 A1AOK 75  
A1AOK H21 H10 H 0 1 N N N N N N 55.372 -29.382 8.233  7.469   0.579  0.850  H21 A1AOK 76  
A1AOK H22 H11 H 0 1 N N N N N N 57.691 -29.918 8.130  6.248   1.241  -1.164 H22 A1AOK 77  
A1AOK H23 H12 H 0 1 N N N N N N 57.502 -28.140 8.303  7.498   2.443  -1.565 H23 A1AOK 78  
A1AOK H2  H13 H 0 1 N N N N N N 47.407 -36.025 7.389  -0.033  -2.238 -1.923 H2  A1AOK 79  
A1AOK H26 H14 H 0 1 N N N N N N 59.186 -30.196 11.443 8.162   1.345  -3.657 H26 A1AOK 80  
A1AOK H25 H15 H 0 1 N N N N N N 57.492 -30.644 11.044 8.351   -0.424 -3.630 H25 A1AOK 81  
A1AOK H24 H16 H 0 1 N N N N N N 58.829 -31.115 9.941  6.746   0.303  -3.376 H24 A1AOK 82  
A1AOK H27 H17 H 0 1 N N N N N N 57.088 -27.700 11.010 8.593   4.066  0.610  H27 A1AOK 83  
A1AOK H28 H18 H 0 1 N N N N N N 56.096 -25.953 12.401 7.465   5.937  1.739  H28 A1AOK 84  
A1AOK H29 H19 H 0 1 N N N N N N 53.700 -25.442 12.220 5.285   5.596  2.827  H29 A1AOK 85  
A1AOK H30 H20 H 0 1 N N N N N N 52.296 -26.702 10.654 4.215   3.381  2.780  H30 A1AOK 86  
A1AOK H31 H21 H 0 1 N N N N N N 54.852 -27.353 7.453  7.700   0.609  2.434  H31 A1AOK 87  
A1AOK H32 H22 H 0 1 N N N N N N 54.225 -28.010 5.903  7.400   -1.108 2.796  H32 A1AOK 88  
A1AOK H33 H23 H 0 1 N N N N N N 53.878 -25.572 6.053  7.779   0.276  4.858  H33 A1AOK 89  
A1AOK H35 H24 H 0 1 N N N N N N 52.313 -26.454 6.019  6.329   1.223  4.448  H35 A1AOK 90  
A1AOK H34 H25 H 0 1 N N N N N N 52.940 -25.798 7.569  6.182   -0.508 4.833  H34 A1AOK 91  
A1AOK H38 H26 H 0 1 N N N N N N 45.347 -33.836 7.153  -2.347  -3.747 -0.707 H38 A1AOK 92  
A1AOK H37 H27 H 0 1 N N N N N N 46.593 -33.709 8.440  -1.495  -4.439 -2.109 H37 A1AOK 93  
A1AOK H39 H28 H 0 1 N N N N N N 48.270 -32.269 7.812  0.670   -2.305 -0.339 H39 A1AOK 94  
A1AOK H40 H29 H 0 1 N N N N N N 49.995 -31.533 8.401  1.889   -1.102 0.310  H40 A1AOK 95  
A1AOK H41 H30 H 0 1 N N N N N N 52.363 -28.888 4.892  5.748   -2.796 2.911  H41 A1AOK 96  
A1AOK H42 H31 H 0 1 N N N N N N 50.623 -30.512 4.284  3.950   -4.309 2.263  H42 A1AOK 97  
A1AOK H43 H32 H 0 1 N N N N N N 49.954 -32.362 3.882  2.563   -5.397 1.944  H43 A1AOK 98  
A1AOK H45 H33 H 0 1 N N N N N N 46.673 -34.917 4.873  -1.044  -6.205 -0.197 H45 A1AOK 99  
A1AOK H4  H34 H 0 1 N N N N N N 45.838 -36.515 11.597 -3.316  -1.258 -5.027 H4  A1AOK 100 
A1AOK H3  H35 H 0 1 N N N N N N 47.529 -37.118 11.644 -1.736  -0.918 -5.777 H3  A1AOK 101 
A1AOK H46 H36 H 0 1 N N N N N N 43.964 -37.244 4.905  -3.047  0.622  0.388  H46 A1AOK 102 
A1AOK H47 H37 H 0 1 N N N N N N 45.604 -39.804 4.652  -2.809  -1.801 2.226  H47 A1AOK 103 
A1AOK H48 H38 H 0 1 N N N N N N 43.898 -40.651 6.256  -0.940  0.490  1.485  H48 A1AOK 104 
A1AOK H49 H39 H 0 1 N N N N N N 44.843 -39.280 6.929  -0.650  -0.624 2.842  H49 A1AOK 105 
A1AOK H50 H40 H 0 1 N N N N N N 43.172 -39.010 6.328  -0.693  -1.245 1.175  H50 A1AOK 106 
A1AOK H51 H41 H 0 1 N N N N N N 43.513 -40.827 3.815  -4.260  -0.042 3.202  H51 A1AOK 107 
A1AOK H53 H42 H 0 1 N N N N N N 42.706 -39.222 3.850  -2.698  -0.127 4.052  H53 A1AOK 108 
A1AOK H52 H43 H 0 1 N N N N N N 44.072 -39.517 2.720  -3.002  1.175  2.877  H52 A1AOK 109 
A1AOK H56 H44 H 0 1 N N N N N N 46.746 -37.575 1.817  -5.361  -1.918 2.256  H56 A1AOK 110 
A1AOK H55 H45 H 0 1 N N N N N N 47.322 -38.205 3.397  -6.405  -1.804 0.819  H55 A1AOK 111 
A1AOK H54 H46 H 0 1 N N N N N N 46.007 -39.055 2.517  -4.812  -2.591 0.702  H54 A1AOK 112 
A1AOK H57 H47 H 0 1 N N N N N N 46.589 -35.790 1.568  -7.485  -0.266 0.348  H57 A1AOK 113 
A1AOK H59 H48 H 0 1 N N N N N N 45.275 -35.995 -0.468 -7.294  -0.765 2.699  H59 A1AOK 114 
A1AOK H58 H49 H 0 1 N N N N N N 44.584 -37.251 0.614  -6.548  0.826  3.062  H58 A1AOK 115 
A1AOK H61 H50 H 0 1 N N N N N N 42.960 -35.334 -0.427 -9.445  0.127  2.616  H61 A1AOK 116 
A1AOK H60 H51 H 0 1 N N N N N N 42.754 -35.844 1.283  -8.737  1.434  3.606  H60 A1AOK 117 
A1AOK H6  H52 H 0 1 N N N N N N 46.592 -34.232 12.034 -3.212  1.034  -6.008 H6  A1AOK 118 
A1AOK H5  H53 H 0 1 N N N N N N 47.274 -35.324 13.286 -3.485  1.061  -4.253 H5  A1AOK 119 
A1AOK H63 H54 H 0 1 N N N N N N 43.361 -31.473 2.509  -11.540 1.438  2.305  H63 A1AOK 120 
A1AOK H62 H55 H 0 1 N N N N N N 44.739 -31.693 1.379  -10.863 2.747  3.304  H62 A1AOK 121 
A1AOK H66 H56 H 0 1 N N N N N N 43.563 -29.569 0.958  -13.153 3.307  2.536  H66 A1AOK 122 
A1AOK H65 H57 H 0 1 N N N N N N 43.409 -30.686 -0.440 -11.955 4.426  1.843  H65 A1AOK 123 
A1AOK H64 H58 H 0 1 N N N N N N 42.030 -30.465 0.690  -12.632 3.117  0.844  H64 A1AOK 124 
A1AOK H67 H59 H 0 1 N N N N N N 45.949 -33.687 0.650  -7.038  2.698  1.006  H67 A1AOK 125 
A1AOK H68 H60 H 0 1 N N N N N N 45.432 -33.494 2.359  -7.972  1.992  -0.347 H68 A1AOK 126 
A1AOK H8  H61 H 0 1 N N N N N N 48.969 -33.732 12.409 -1.147  1.980  -5.838 H8  A1AOK 127 
A1AOK H7  H62 H 0 1 N N N N N N 49.399 -35.441 12.059 -1.807  2.601  -4.313 H7  A1AOK 128 
A1AOK H9  H63 H 0 1 N N N N N N 48.141 -33.422 10.127 0.162   0.368  -4.775 H9  A1AOK 129 
A1AOK H10 H64 H 0 1 N N N N N N 52.698 -33.436 10.719 1.610   3.121  -1.111 H10 A1AOK 130 
A1AOK H11 H65 H 0 1 N N N N N N 52.236 -32.394 9.331  2.587   3.186  -2.598 H11 A1AOK 131 
A1AOK H1  H66 H 0 1 N N N N N N 44.526 -36.024 6.598  -0.943  -0.717 -0.425 H1  A1AOK 132 
A1AOK H36 H67 H 0 1 N N N N N N 48.254 -35.187 8.610  -0.333  -0.279 -2.452 H36 A1AOK 133 
A1AOK H44 H68 H 0 1 N N N N N N 47.639 -34.895 2.891  0.314   -7.360 2.211  H44 A1AOK 134 
# 
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 
A1AOK O1  C1  DOUB N N 1   
A1AOK C1  N1  SING N N 2   
A1AOK N1  C2  SING N N 3   
A1AOK C2  C3  SING N N 4   
A1AOK C3  N2  SING N N 5   
A1AOK N2  C4  SING N N 6   
A1AOK C4  C5  SING N N 7   
A1AOK C5  C6  SING N N 8   
A1AOK C6  C7  SING N N 9   
A1AOK C7  C8  SING N N 10  
A1AOK C8  O2  SING N N 11  
A1AOK O2  C9  SING N N 12  
A1AOK C9  C10 SING N N 13  
A1AOK C10 C11 SING N N 14  
A1AOK C10 C12 SING N N 15  
A1AOK C10 C13 SING N N 16  
A1AOK C13 C14 SING N N 17  
A1AOK C14 C15 DOUB Y N 18  
A1AOK C15 C16 SING N N 19  
A1AOK C16 C17 DOUB Y N 20  
A1AOK C17 C18 SING N N 21  
A1AOK C18 C19 SING N N 22  
A1AOK C19 O3  SING N N 23  
A1AOK O3  C20 SING N N 24  
A1AOK C17 C21 SING Y N 25  
A1AOK C21 C22 DOUB Y N 26  
A1AOK C22 C23 SING Y N 27  
A1AOK C23 C24 DOUB Y N 28  
A1AOK C15 N3  SING Y N 29  
A1AOK N3  C25 SING N N 30  
A1AOK C25 C26 SING N N 31  
A1AOK C8  O4  DOUB N N 32  
A1AOK C7  N4  SING N N 33  
A1AOK C3  O5  DOUB N N 34  
A1AOK C2  C27 SING N N 35  
A1AOK C27 C28 SING N N 36  
A1AOK C28 C29 SING Y N 37  
A1AOK C29 C30 DOUB Y N 38  
A1AOK C30 C31 SING N N 39  
A1AOK C31 C32 SING Y N 40  
A1AOK C32 C33 DOUB Y N 41  
A1AOK C33 C34 SING Y N 42  
A1AOK C34 C35 DOUB Y N 43  
A1AOK C35 C36 SING Y N 44  
A1AOK C30 C37 SING Y N 45  
A1AOK C37 C38 DOUB Y N 46  
A1AOK C38 O6  SING N N 47  
A1AOK C38 C39 SING Y N 48  
A1AOK C1  C40 SING N N 49  
A1AOK C40 C41 SING N N 50  
A1AOK C41 C42 SING N N 51  
A1AOK C41 C43 SING N N 52  
A1AOK C40 N5  SING N N 53  
A1AOK N5  C44 SING N N 54  
A1AOK N5  C45 SING N N 55  
A1AOK C45 C46 SING N N 56  
A1AOK C46 C47 SING N N 57  
A1AOK C47 C48 SING N N 58  
A1AOK C48 N6  SING N N 59  
A1AOK N6  C49 SING N N 60  
A1AOK C49 C50 SING N N 61  
A1AOK C50 C51 SING N N 62  
A1AOK C49 O7  DOUB N N 63  
A1AOK N6  C52 SING N N 64  
A1AOK C45 O8  DOUB N N 65  
A1AOK N2  N4  SING N N 66  
A1AOK C14 C33 SING Y N 67  
A1AOK C16 C24 SING Y N 68  
A1AOK N3  C34 SING Y N 69  
A1AOK C28 C39 DOUB Y N 70  
A1AOK C31 C36 DOUB Y N 71  
A1AOK C46 C52 SING N N 72  
A1AOK C11 H14 SING N N 73  
A1AOK C11 H12 SING N N 74  
A1AOK C11 H13 SING N N 75  
A1AOK C12 H17 SING N N 76  
A1AOK C12 H15 SING N N 77  
A1AOK C12 H16 SING N N 78  
A1AOK C13 H19 SING N N 79  
A1AOK C13 H18 SING N N 80  
A1AOK C18 H20 SING N N 81  
A1AOK C18 H21 SING N N 82  
A1AOK C19 H22 SING N N 83  
A1AOK C19 H23 SING N N 84  
A1AOK C2  H2  SING N N 85  
A1AOK C20 H26 SING N N 86  
A1AOK C20 H25 SING N N 87  
A1AOK C20 H24 SING N N 88  
A1AOK C21 H27 SING N N 89  
A1AOK C22 H28 SING N N 90  
A1AOK C23 H29 SING N N 91  
A1AOK C24 H30 SING N N 92  
A1AOK C25 H31 SING N N 93  
A1AOK C25 H32 SING N N 94  
A1AOK C26 H33 SING N N 95  
A1AOK C26 H35 SING N N 96  
A1AOK C26 H34 SING N N 97  
A1AOK C27 H38 SING N N 98  
A1AOK C27 H37 SING N N 99  
A1AOK C29 H39 SING N N 100 
A1AOK C32 H40 SING N N 101 
A1AOK C35 H41 SING N N 102 
A1AOK C36 H42 SING N N 103 
A1AOK C37 H43 SING N N 104 
A1AOK C39 H45 SING N N 105 
A1AOK C4  H4  SING N N 106 
A1AOK C4  H3  SING N N 107 
A1AOK C40 H46 SING N N 108 
A1AOK C41 H47 SING N N 109 
A1AOK C42 H48 SING N N 110 
A1AOK C42 H49 SING N N 111 
A1AOK C42 H50 SING N N 112 
A1AOK C43 H51 SING N N 113 
A1AOK C43 H53 SING N N 114 
A1AOK C43 H52 SING N N 115 
A1AOK C44 H56 SING N N 116 
A1AOK C44 H55 SING N N 117 
A1AOK C44 H54 SING N N 118 
A1AOK C46 H57 SING N N 119 
A1AOK C47 H59 SING N N 120 
A1AOK C47 H58 SING N N 121 
A1AOK C48 H61 SING N N 122 
A1AOK C48 H60 SING N N 123 
A1AOK C5  H6  SING N N 124 
A1AOK C5  H5  SING N N 125 
A1AOK C50 H63 SING N N 126 
A1AOK C50 H62 SING N N 127 
A1AOK C51 H66 SING N N 128 
A1AOK C51 H65 SING N N 129 
A1AOK C51 H64 SING N N 130 
A1AOK C52 H67 SING N N 131 
A1AOK C52 H68 SING N N 132 
A1AOK C6  H8  SING N N 133 
A1AOK C6  H7  SING N N 134 
A1AOK C7  H9  SING N N 135 
A1AOK C9  H10 SING N N 136 
A1AOK C9  H11 SING N N 137 
A1AOK N1  H1  SING N N 138 
A1AOK N4  H36 SING N N 139 
A1AOK O6  H44 SING N N 140 
# 
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 
A1AOK SMILES           ACDLabs              12.01 "CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1ccccc1CCOC"                                                                                                                                                                                                                   
A1AOK InChI            InChI                1.06  "InChI=1S/C52H68N6O8/c1-9-45(60)56-22-19-36(30-56)49(62)55(7)46(32(3)4)48(61)53-43-26-33-24-37(27-38(59)25-33)35-17-18-44-40(28-35)41(47(57(44)10-2)39-15-12-11-14-34(39)20-23-65-8)29-52(5,6)31-66-51(64)42-16-13-21-58(54-42)50(43)63/h11-12,14-15,17-18,24-25,27-28,32,36,42-43,46,54,59H,9-10,13,16,19-23,26,29-31H2,1-8H3,(H,53,61)" 
A1AOK InChIKey         InChI                1.06  WSKJWPKYVOMLEY-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                               
A1AOK SMILES_CANONICAL CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)CC)c1c7ccccc7CCOC"                                                                                                                                                                                                 
A1AOK SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)CC)c1c7ccccc7CCOC"                                                                                                                                                                                                       
A1AOK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC[C@@H](C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6ccccc6CCOC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(C)C"                                                                                                                                                                                               
A1AOK SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6ccccc6CCOC)CC(COC(=O)C7CCCN(C2=O)N7)(C)C"                                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1AOK 
_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        "(3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-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 
A1AOK "Create component" 2024-04-19 RCSB 
A1AOK "Modify PCM"       2024-09-27 PDBE 
A1AOK "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AOK 
_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               C51 
_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      ? 
# 
