data_A1AOL
# 
_chem_comp.id                                    A1AOL 
_chem_comp.name                                  "(3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-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                               "C51 H67 N7 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                    2024-09-27 
_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                        906.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOL 
_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        9BFY 
_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 
A1AOL C1   C1  C 0 1 N N N N N N 33.054 62.322 64.036 1.664  3.102  3.816  C1   A1AOL 1   
A1AOL C10  C2  C 0 1 N N S N N N 33.990 72.472 61.000 6.912  0.355  -0.930 C10  A1AOL 2   
A1AOL C11  C3  C 0 1 N N N N N N 34.646 73.642 60.285 7.488  -0.481 -2.103 C11  A1AOL 3   
A1AOL C12  C4  C 0 1 N N N N N N 33.868 73.761 58.997 8.892  0.129  -2.305 C12  A1AOL 4   
A1AOL C13  C5  C 0 1 N N N N N N 31.539 73.244 58.500 9.903  2.342  -1.701 C13  A1AOL 5   
A1AOL C14  C6  C 0 1 N N N N N N 30.169 72.804 58.968 11.237 1.934  -2.270 C14  A1AOL 6   
A1AOL C15  C7  C 0 1 N N N N N N 29.104 73.681 58.311 12.236 3.080  -2.101 C15  A1AOL 7   
A1AOL C16  C8  C 0 1 N N N N N N 32.511 72.672 60.704 7.509  1.754  -1.222 C16  A1AOL 8   
A1AOL C17  C9  C 0 1 N N N N N N 36.431 71.337 61.924 5.387  -1.994 -0.477 C17  A1AOL 9   
A1AOL C18  C10 C 0 1 N N N N N N 37.577 69.328 60.007 2.627  -1.520 -1.732 C18  A1AOL 10  
A1AOL C19  C11 C 0 1 N N N N N N 37.910 67.980 59.358 3.146  -1.044 -3.090 C19  A1AOL 11  
A1AOL C2   C12 C 0 1 N N S N N N 32.783 63.829 64.082 0.515  2.215  3.358  C2   A1AOL 12  
A1AOL C20  C13 C 0 1 N N N N N N 37.998 70.454 59.071 3.024  -2.981 -1.517 C20  A1AOL 13  
A1AOL C21  C14 C 0 1 N N N N N N 32.515 66.712 61.706 1.286  -3.243 2.278  C21  A1AOL 14  
A1AOL C22  C15 C 0 1 Y N N N N N 32.014 67.697 62.755 0.281  -3.917 1.380  C22  A1AOL 15  
A1AOL C23  C16 C 0 1 Y N N N N N 31.046 67.280 63.670 -0.763 -3.188 0.849  C23  A1AOL 16  
A1AOL C24  C17 C 0 1 Y N N N N N 30.576 68.168 64.647 -1.693 -3.807 0.015  C24  A1AOL 17  
A1AOL C25  C18 C 0 1 Y N N N N N 31.113 69.457 64.719 -1.568 -5.163 -0.275 C25  A1AOL 18  
A1AOL C26  C19 C 0 1 Y N N N N N 32.075 69.863 63.802 -0.518 -5.889 0.265  C26  A1AOL 19  
A1AOL C27  C20 C 0 1 Y N N N N N 32.523 68.979 62.831 0.405  -5.264 1.092  C27  A1AOL 20  
A1AOL C28  C21 C 0 1 Y N N N N N 29.567 67.747 65.663 -2.813 -3.023 -0.562 C28  A1AOL 21  
A1AOL C29  C22 C 0 1 Y N N N N N 29.399 66.404 66.005 -2.967 -1.685 -0.228 C29  A1AOL 22  
A1AOL C3   C23 C 0 1 N N N N N N 34.731 62.800 62.228 2.422  0.882  4.728  C3   A1AOL 23  
A1AOL C30  C24 C 0 1 Y N N N N N 28.474 66.045 66.991 -4.021 -0.957 -0.782 C30  A1AOL 24  
A1AOL C31  C25 C 0 1 Y N N N N N 27.717 67.023 67.635 -4.908 -1.579 -1.683 C31  A1AOL 25  
A1AOL C32  C26 C 0 1 Y N N N N N 27.881 68.360 67.309 -4.739 -2.925 -1.995 C32  A1AOL 26  
A1AOL C33  C27 C 0 1 Y N N N N N 28.821 68.722 66.339 -3.711 -3.635 -1.443 C33  A1AOL 27  
A1AOL C34  C28 C 0 1 N N N N N N 25.939 67.153 69.356 -6.905 -0.854 -3.044 C34  A1AOL 28  
A1AOL C35  C29 C 0 1 N N N N N N 24.656 67.203 68.512 -8.182 -1.227 -2.289 C35  A1AOL 29  
A1AOL C36  C30 C 0 1 Y N N N N N 27.095 65.101 68.509 -5.558 0.565  -1.454 C36  A1AOL 30  
A1AOL C37  C31 C 0 1 Y N N N N N 26.370 64.101 69.341 -6.333 1.812  -1.632 C37  A1AOL 31  
A1AOL C38  C32 C 0 1 Y N N N N N 26.578 63.968 70.722 -7.266 2.211  -0.674 C38  A1AOL 32  
A1AOL C39  C33 C 0 1 N N S N N N 27.482 64.821 71.523 -7.485 1.364  0.553  C39  A1AOL 33  
A1AOL C4   C34 C 0 1 N N N N N N 33.543 61.932 62.638 2.859  2.279  4.287  C4   A1AOL 34  
A1AOL C40  C35 C 0 1 N N N N N N 27.257 66.774 72.836 -6.741 1.384  2.831  C40  A1AOL 35  
A1AOL C41  C36 C 0 1 N N N N N N 28.399 63.994 72.420 -8.933 0.870  0.580  C41  A1AOL 36  
A1AOL C42  C37 C 0 1 Y N N N N N 25.014 62.227 70.795 -7.798 4.094  -1.890 C42  A1AOL 37  
A1AOL C43  C38 C 0 1 Y N N N N N 24.790 62.311 69.430 -6.890 3.770  -2.883 C43  A1AOL 38  
A1AOL C44  C39 C 0 1 Y N N N N N 25.483 63.256 68.684 -6.140 2.614  -2.763 C44  A1AOL 39  
A1AOL C45  C40 C 0 1 Y N N N N N 28.139 64.800 67.509 -4.481 0.424  -0.641 C45  A1AOL 40  
A1AOL C46  C41 C 0 1 N N N N N N 28.602 63.419 67.100 -3.884 1.486  0.245  C46  A1AOL 41  
A1AOL C47  C42 C 0 1 N N N N N N 29.852 62.840 67.710 -2.613 2.042  -0.394 C47  A1AOL 42  
A1AOL C48  C43 C 0 1 N N N N N N 30.057 61.452 67.099 -2.973 2.787  -1.681 C48  A1AOL 43  
A1AOL C49  C44 C 0 1 N N N N N N 29.705 62.688 69.216 -1.660 0.890  -0.721 C49  A1AOL 44  
A1AOL C5   C45 C 0 1 N N N N N N 34.412 65.138 61.445 1.757  -1.102 3.454  C5   A1AOL 45  
A1AOL C50  C46 C 0 1 N N N N N N 31.076 63.680 67.428 -1.931 3.007  0.580  C50  A1AOL 46  
A1AOL C51  C47 C 0 1 N N N N N N 32.476 64.172 65.491 -0.353 2.959  2.370  C51  A1AOL 47  
A1AOL C6   C48 C 0 1 N N S N N N 34.044 66.556 61.796 1.018  -1.737 2.303  C6   A1AOL 48  
A1AOL C7   C49 C 0 1 N N N N N N 35.655 68.318 61.298 2.781  -1.171 0.719  C7   A1AOL 49  
A1AOL C8   C50 C 0 1 N N S N N N 36.077 69.382 60.313 3.235  -0.658 -0.623 C8   A1AOL 50  
A1AOL C9   C51 C 0 1 N N N N N N 34.451 71.141 60.436 5.406  0.390  -0.980 C9   A1AOL 51  
A1AOL N1   N1  N 0 1 N N N N N N 33.944 64.612 63.643 1.048  1.010  2.702  N1   A1AOL 52  
A1AOL N2   N2  N 0 1 N N R N N N 34.356 64.208 62.409 1.731  0.235  3.604  N2   A1AOL 53  
A1AOL N3   N3  N 0 1 N N N N N N 34.694 67.489 60.889 1.474  -1.141 1.045  N3   A1AOL 54  
A1AOL N4   N4  N 0 1 N N N N N N 35.636 70.680 60.862 4.697  -0.722 -0.702 N4   A1AOL 55  
A1AOL N5   N5  N 0 1 N N N N N N 32.552 73.243 59.360 8.863  1.486  -1.739 N5   A1AOL 56  
A1AOL N6   N6  N 0 1 Y N N N N N 26.942 66.437 68.558 -5.819 -0.628 -2.086 N6   A1AOL 57  
A1AOL N7   N7  N 0 1 Y N N N N N 25.882 63.041 71.408 -7.956 3.321  -0.833 N7   A1AOL 58  
A1AOL O1   O1  O 0 1 N N N N N N 34.772 64.847 60.304 2.370  -1.792 4.240  O1   A1AOL 59  
A1AOL O2   O2  O 0 1 N N N N N N 31.700 73.563 57.332 9.765  3.442  -1.208 O2   A1AOL 60  
A1AOL O3   O3  O 0 1 N N N N N N 33.751 70.514 59.645 4.832  1.418  -1.271 O3   A1AOL 61  
A1AOL O4   O4  O 0 1 N N N N N N 36.139 68.279 62.438 3.592  -1.612 1.505  O4   A1AOL 62  
A1AOL O5   O5  O 0 1 N N N N N N 32.619 71.120 63.830 -0.393 -7.213 -0.015 O5   A1AOL 63  
A1AOL O6   O6  O 0 1 N N N N N N 26.614 65.608 72.352 -7.225 2.144  1.722  O6   A1AOL 64  
A1AOL O7   O7  O 0 1 N N N N N N 31.308 63.574 66.025 -1.135 2.257  1.532  O7   A1AOL 65  
A1AOL O8   O8  O 0 1 N N N N N N 33.149 64.904 66.201 -0.345 4.167  2.335  O8   A1AOL 66  
A1AOL H1   H1  H 0 1 N N N N N N 33.824 62.065 64.778 1.975  3.738  2.987  H1   A1AOL 67  
A1AOL H2   H2  H 0 1 N N N N N N 32.127 61.776 64.266 1.322  3.733  4.636  H2   A1AOL 68  
A1AOL H12  H3  H 0 1 N N N N N N 34.179 72.523 62.082 7.260  -0.026 0.030  H12  A1AOL 69  
A1AOL H13  H4  H 0 1 N N N N N N 34.560 74.563 60.881 7.561  -1.533 -1.827 H13  A1AOL 70  
A1AOL H14  H5  H 0 1 N N N N N N 35.707 73.433 60.084 6.881  -0.357 -3.000 H14  A1AOL 71  
A1AOL H15  H6  H 0 1 N N N N N N 33.804 74.809 58.669 9.636  -0.474 -1.785 H15  A1AOL 72  
A1AOL H16  H7  H 0 1 N N N N N N 34.326 73.155 58.201 9.126  0.176  -3.368 H16  A1AOL 73  
A1AOL H141 H8  H 0 0 N N N N N N 30.005 71.753 58.686 11.603 1.053  -1.743 H141 A1AOL 74  
A1AOL H17  H9  H 0 1 N N N N N N 30.104 72.905 60.061 11.125 1.704  -3.330 H17  A1AOL 75  
A1AOL H19  H10 H 0 1 N N N N N N 28.107 73.363 58.649 12.349 3.311  -1.041 H19  A1AOL 76  
A1AOL H18  H11 H 0 1 N N N N N N 29.269 74.731 58.593 13.201 2.785  -2.513 H18  A1AOL 77  
A1AOL H151 H12 H 0 0 N N N N N N 29.169 73.580 57.218 11.871 3.962  -2.628 H151 A1AOL 78  
A1AOL H21  H13 H 0 1 N N N N N N 31.967 71.716 60.717 6.912  2.273  -1.972 H21  A1AOL 79  
A1AOL H20  H14 H 0 1 N N N N N N 32.049 73.367 61.421 7.561  2.343  -0.306 H20  A1AOL 80  
A1AOL H22  H15 H 0 1 N N N N N N 35.953 72.287 62.206 5.557  -2.489 -1.434 H22  A1AOL 81  
A1AOL H23  H16 H 0 1 N N N N N N 36.484 70.678 62.803 6.344  -1.807 0.010  H23  A1AOL 82  
A1AOL H24  H17 H 0 1 N N N N N N 37.447 71.534 61.552 4.774  -2.633 0.159  H24  A1AOL 83  
A1AOL H25  H18 H 0 1 N N N N N N 38.137 69.417 60.950 1.541  -1.431 -1.706 H25  A1AOL 84  
A1AOL H26  H19 H 0 1 N N N N N N 38.986 67.935 59.136 2.712  -1.658 -3.880 H26  A1AOL 85  
A1AOL H27  H20 H 0 1 N N N N N N 37.644 67.165 60.048 2.863  -0.003 -3.243 H27  A1AOL 86  
A1AOL H28  H21 H 0 1 N N N N N N 37.338 67.871 58.425 4.232  -1.133 -3.116 H28  A1AOL 87  
A1AOL H3   H22 H 0 1 N N N N N N 31.915 64.057 63.447 -0.089 1.922  4.217  H3   A1AOL 88  
A1AOL H29  H23 H 0 1 N N N N N N 39.078 70.383 58.874 4.070  -3.118 -1.793 H29  A1AOL 89  
A1AOL H30  H24 H 0 1 N N N N N N 37.446 70.368 58.123 2.887  -3.245 -0.468 H30  A1AOL 90  
A1AOL H31  H25 H 0 1 N N N N N N 37.773 71.424 59.540 2.398  -3.623 -2.137 H31  A1AOL 91  
A1AOL H32  H26 H 0 1 N N N N N N 32.248 67.082 60.705 1.199  -3.644 3.288  H32  A1AOL 92  
A1AOL H33  H27 H 0 1 N N N N N N 32.041 65.733 61.873 2.292  -3.427 1.900  H33  A1AOL 93  
A1AOL H34  H28 H 0 1 N N N N N N 30.659 66.273 63.625 -0.860 -2.137 1.079  H34  A1AOL 94  
A1AOL H35  H29 H 0 1 N N N N N N 30.780 70.138 65.488 -2.287 -5.648 -0.919 H35  A1AOL 95  
A1AOL H37  H30 H 0 1 N N N N N N 33.278 69.297 62.127 1.224  -5.831 1.511  H37  A1AOL 96  
A1AOL H38  H31 H 0 1 N N N N N N 29.983 65.643 65.509 -2.277 -1.211 0.455  H38  A1AOL 97  
A1AOL H6   H32 H 0 1 N N N N N N 34.981 62.614 61.173 3.296  0.295  5.008  H6   A1AOL 98  
A1AOL H5   H33 H 0 1 N N N N N N 35.601 62.562 62.858 1.745  0.961  5.579  H5   A1AOL 99  
A1AOL H39  H34 H 0 1 N N N N N N 27.287 69.117 67.800 -5.423 -3.410 -2.675 H39  A1AOL 100 
A1AOL H40  H35 H 0 1 N N N N N N 28.974 69.766 66.108 -3.591 -4.679 -1.690 H40  A1AOL 101 
A1AOL H42  H36 H 0 1 N N N N N N 25.752 66.618 70.299 -6.631 -1.666 -3.718 H42  A1AOL 102 
A1AOL H41  H37 H 0 1 N N N N N N 26.288 68.173 69.576 -7.075 0.055  -3.620 H41  A1AOL 103 
A1AOL H44  H38 H 0 1 N N N N N N 23.870 67.733 69.070 -7.959 -2.008 -1.562 H44  A1AOL 104 
A1AOL H45  H39 H 0 1 N N N N N N 24.858 67.733 67.570 -8.568 -0.348 -1.772 H45  A1AOL 105 
A1AOL H43  H40 H 0 1 N N N N N N 24.322 66.178 68.292 -8.929 -1.590 -2.995 H43  A1AOL 106 
A1AOL H46  H41 H 0 1 N N N N N N 28.087 65.462 70.865 -6.810 0.508  0.529  H46  A1AOL 107 
A1AOL H7   H42 H 0 1 N N N N N N 33.850 60.876 62.643 3.575  2.189  3.470  H7   A1AOL 108 
A1AOL H8   H43 H 0 1 N N N N N N 32.725 62.072 61.916 3.335  2.787  5.125  H8   A1AOL 109 
A1AOL H49  H44 H 0 1 N N N N N N 26.558 67.345 73.464 -6.569 2.048  3.679  H49  A1AOL 110 
A1AOL H47  H45 H 0 1 N N N N N N 28.135 66.487 73.433 -7.478 0.630  3.105  H47  A1AOL 111 
A1AOL H48  H46 H 0 1 N N N N N N 27.578 67.395 71.987 -5.806 0.896  2.557  H48  A1AOL 112 
A1AOL H51  H47 H 0 1 N N N N N N 29.052 64.666 72.996 -9.141 0.408  1.545  H51  A1AOL 113 
A1AOL H52  H48 H 0 1 N N N N N N 27.790 63.393 73.111 -9.607 1.713  0.428  H52  A1AOL 114 
A1AOL H50  H49 H 0 1 N N N N N N 29.015 63.327 71.799 -9.082 0.138  -0.214 H50  A1AOL 115 
A1AOL H53  H50 H 0 1 N N N N N N 24.478 61.491 71.375 -8.385 4.996  -1.981 H53  A1AOL 116 
A1AOL H54  H51 H 0 1 N N N N N N 24.084 61.649 68.951 -6.769 4.413  -3.742 H54  A1AOL 117 
A1AOL H55  H52 H 0 1 N N N N N N 25.336 63.333 67.617 -5.424 2.338  -3.522 H55  A1AOL 118 
A1AOL H56  H53 H 0 1 N N N N N N 27.781 62.725 67.335 -4.604 2.293  0.379  H56  A1AOL 119 
A1AOL H57  H54 H 0 1 N N N N N N 28.761 63.445 66.012 -3.641 1.053  1.215  H57  A1AOL 120 
A1AOL H59  H55 H 0 1 N N N N N N 30.964 60.995 67.521 -3.596 3.648  -1.441 H59  A1AOL 121 
A1AOL H60  H56 H 0 1 N N N N N N 29.187 60.819 67.328 -2.060 3.125  -2.173 H60  A1AOL 122 
A1AOL H58  H57 H 0 1 N N N N N N 30.167 61.544 66.008 -3.518 2.119  -2.347 H58  A1AOL 123 
A1AOL H61  H58 H 0 1 N N N N N N 30.630 62.264 69.634 -2.110 0.251  -1.480 H61  A1AOL 124 
A1AOL H63  H59 H 0 1 N N N N N N 29.517 63.673 69.667 -0.719 1.293  -1.097 H63  A1AOL 125 
A1AOL H62  H60 H 0 1 N N N N N N 28.862 62.017 69.436 -1.472 0.308  0.181  H62  A1AOL 126 
A1AOL H64  H61 H 0 1 N N N N N N 30.893 64.728 67.708 -1.286 3.687  0.024  H64  A1AOL 127 
A1AOL H65  H62 H 0 1 N N N N N N 31.941 63.296 67.989 -2.689 3.581  1.112  H65  A1AOL 128 
A1AOL H9   H63 H 0 1 N N N N N N 34.358 66.763 62.830 -0.051 -1.563 2.420  H9   A1AOL 129 
A1AOL H11  H64 H 0 1 N N N N N N 35.538 69.204 59.371 2.910  0.375  -0.746 H11  A1AOL 130 
A1AOL H4   H65 H 0 1 N N N N N N 33.693 65.579 63.605 0.310  0.483  2.258  H4   A1AOL 131 
A1AOL H10  H66 H 0 1 N N N N N N 34.412 67.509 59.930 0.834  -0.724 0.446  H10  A1AOL 132 
A1AOL H36  H67 H 0 1 N N N N N N 33.254 71.207 63.128 0.140  -7.401 -0.799 H36  A1AOL 133 
# 
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 
A1AOL C1  C2   SING N N 1   
A1AOL C1  C4   SING N N 2   
A1AOL C2  N1   SING N N 3   
A1AOL C2  C51  SING N N 4   
A1AOL N1  N2   SING N N 5   
A1AOL N2  C3   SING N N 6   
A1AOL N2  C5   SING N N 7   
A1AOL C3  C4   SING N N 8   
A1AOL C5  O1   DOUB N N 9   
A1AOL C5  C6   SING N N 10  
A1AOL C6  N3   SING N N 11  
A1AOL C6  C21  SING N N 12  
A1AOL N3  C7   SING N N 13  
A1AOL C7  C8   SING N N 14  
A1AOL C7  O4   DOUB N N 15  
A1AOL C8  N4   SING N N 16  
A1AOL C8  C18  SING N N 17  
A1AOL N4  C9   SING N N 18  
A1AOL N4  C17  SING N N 19  
A1AOL C9  C10  SING N N 20  
A1AOL C9  O3   DOUB N N 21  
A1AOL C10 C11  SING N N 22  
A1AOL C10 C16  SING N N 23  
A1AOL C11 C12  SING N N 24  
A1AOL C12 N5   SING N N 25  
A1AOL N5  C13  SING N N 26  
A1AOL N5  C16  SING N N 27  
A1AOL C13 O2   DOUB N N 28  
A1AOL C13 C14  SING N N 29  
A1AOL C14 C15  SING N N 30  
A1AOL C18 C19  SING N N 31  
A1AOL C18 C20  SING N N 32  
A1AOL C21 C22  SING N N 33  
A1AOL C22 C23  DOUB Y N 34  
A1AOL C22 C27  SING Y N 35  
A1AOL C23 C24  SING Y N 36  
A1AOL C24 C25  DOUB Y N 37  
A1AOL C24 C28  SING N N 38  
A1AOL C25 C26  SING Y N 39  
A1AOL C26 O5   SING N N 40  
A1AOL C26 C27  DOUB Y N 41  
A1AOL C28 C29  DOUB Y N 42  
A1AOL C28 C33  SING Y N 43  
A1AOL C29 C30  SING Y N 44  
A1AOL C30 C31  DOUB Y N 45  
A1AOL C30 C45  SING Y N 46  
A1AOL C31 C32  SING Y N 47  
A1AOL C31 N6   SING Y N 48  
A1AOL C32 C33  DOUB Y N 49  
A1AOL N6  C34  SING N N 50  
A1AOL N6  C36  SING Y N 51  
A1AOL C34 C35  SING N N 52  
A1AOL C36 C37  SING N N 53  
A1AOL C36 C45  DOUB Y N 54  
A1AOL C37 C38  DOUB Y N 55  
A1AOL C37 C44  SING Y N 56  
A1AOL C38 C39  SING N N 57  
A1AOL C38 N7   SING Y N 58  
A1AOL C39 O6   SING N N 59  
A1AOL C39 C41  SING N N 60  
A1AOL O6  C40  SING N N 61  
A1AOL N7  C42  DOUB Y N 62  
A1AOL C42 C43  SING Y N 63  
A1AOL C43 C44  DOUB Y N 64  
A1AOL C45 C46  SING N N 65  
A1AOL C46 C47  SING N N 66  
A1AOL C47 C48  SING N N 67  
A1AOL C47 C49  SING N N 68  
A1AOL C47 C50  SING N N 69  
A1AOL C50 O7   SING N N 70  
A1AOL O7  C51  SING N N 71  
A1AOL C51 O8   DOUB N N 72  
A1AOL C1  H1   SING N N 73  
A1AOL C1  H2   SING N N 74  
A1AOL C10 H12  SING N N 75  
A1AOL C11 H13  SING N N 76  
A1AOL C11 H14  SING N N 77  
A1AOL C12 H15  SING N N 78  
A1AOL C12 H16  SING N N 79  
A1AOL C14 H141 SING N N 80  
A1AOL C14 H17  SING N N 81  
A1AOL C15 H19  SING N N 82  
A1AOL C15 H18  SING N N 83  
A1AOL C15 H151 SING N N 84  
A1AOL C16 H21  SING N N 85  
A1AOL C16 H20  SING N N 86  
A1AOL C17 H22  SING N N 87  
A1AOL C17 H23  SING N N 88  
A1AOL C17 H24  SING N N 89  
A1AOL C18 H25  SING N N 90  
A1AOL C19 H26  SING N N 91  
A1AOL C19 H27  SING N N 92  
A1AOL C19 H28  SING N N 93  
A1AOL C2  H3   SING N N 94  
A1AOL C20 H29  SING N N 95  
A1AOL C20 H30  SING N N 96  
A1AOL C20 H31  SING N N 97  
A1AOL C21 H32  SING N N 98  
A1AOL C21 H33  SING N N 99  
A1AOL C23 H34  SING N N 100 
A1AOL C25 H35  SING N N 101 
A1AOL C27 H37  SING N N 102 
A1AOL C29 H38  SING N N 103 
A1AOL C3  H6   SING N N 104 
A1AOL C3  H5   SING N N 105 
A1AOL C32 H39  SING N N 106 
A1AOL C33 H40  SING N N 107 
A1AOL C34 H42  SING N N 108 
A1AOL C34 H41  SING N N 109 
A1AOL C35 H44  SING N N 110 
A1AOL C35 H45  SING N N 111 
A1AOL C35 H43  SING N N 112 
A1AOL C39 H46  SING N N 113 
A1AOL C4  H7   SING N N 114 
A1AOL C4  H8   SING N N 115 
A1AOL C40 H49  SING N N 116 
A1AOL C40 H47  SING N N 117 
A1AOL C40 H48  SING N N 118 
A1AOL C41 H51  SING N N 119 
A1AOL C41 H52  SING N N 120 
A1AOL C41 H50  SING N N 121 
A1AOL C42 H53  SING N N 122 
A1AOL C43 H54  SING N N 123 
A1AOL C44 H55  SING N N 124 
A1AOL C46 H56  SING N N 125 
A1AOL C46 H57  SING N N 126 
A1AOL C48 H59  SING N N 127 
A1AOL C48 H60  SING N N 128 
A1AOL C48 H58  SING N N 129 
A1AOL C49 H61  SING N N 130 
A1AOL C49 H63  SING N N 131 
A1AOL C49 H62  SING N N 132 
A1AOL C50 H64  SING N N 133 
A1AOL C50 H65  SING N N 134 
A1AOL C6  H9   SING N N 135 
A1AOL C8  H11  SING N N 136 
A1AOL N1  H4   SING N N 137 
A1AOL N3  H10  SING N N 138 
A1AOL O5  H36  SING N N 139 
# 
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 
A1AOL 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)c1cccnc1C(C)OC"                                                                                                                                                                                                                     
A1AOL InChI            InChI                1.06  "InChI=1S/C51H67N7O8/c1-10-43(60)56-21-18-34(28-56)48(62)55(8)45(30(3)4)47(61)53-41-24-32-22-35(25-36(59)23-32)33-16-17-42-38(26-33)39(46(57(42)11-2)37-14-12-19-52-44(37)31(5)65-9)27-51(6,7)29-66-50(64)40-15-13-20-58(54-40)49(41)63/h12,14,16-17,19,22-23,25-26,30-31,34,40-41,45,54,59H,10-11,13,15,18,20-21,24,27-29H2,1-9H3,(H,53,61)" 
A1AOL InChIKey         InChI                1.06  IOEUVNYCYLOKMG-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                   
A1AOL 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)c1c7cccnc7[C@H](C)OC"                                                                                                                                                                                              
A1AOL 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)c1c7cccnc7[CH](C)OC"                                                                                                                                                                                                      
A1AOL 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)c6cccnc6[C@H](C)OC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(C)C"                                                                                                                                                                                             
A1AOL 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)c6cccnc6C(C)OC)CC(COC(=O)C7CCCN(C2=O)N7)(C)C"                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1AOL 
_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,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-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 
A1AOL "Create component" 2024-04-19 RCSB 
A1AOL "Initial release"  2024-06-12 RCSB 
A1AOL "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AOL 
_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      ? 
# 
