data_A1AOI
# 
_chem_comp.id                                    A1AOI 
_chem_comp.name                                  "N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H60 N8 O7 S" 
_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                    2025-03-14 
_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                        857.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOI 
_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        9BG7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AOI C1  C1  C 0 1 N N N N N N -14.322 -39.485 -2.711  2.972  1.690  4.392  C1  A1AOI 1   
A1AOI C10 C2  C 0 1 N N N N N N -15.122 -28.819 -7.293  5.663  4.117  -1.196 C10 A1AOI 2   
A1AOI C11 C3  C 0 1 N N N N N N -14.352 -27.503 -7.578  4.326  4.222  -1.951 C11 A1AOI 3   
A1AOI C12 C4  C 0 1 N N N N N N -13.219 -26.136 -9.133  2.518  5.758  -2.297 C12 A1AOI 4   
A1AOI C13 C5  C 0 1 N N N N N N -13.255 -28.034 -6.628  4.094  2.756  -1.541 C13 A1AOI 5   
A1AOI C14 C6  C 0 1 N N N N N N -11.492 -30.264 -5.218  6.994  -0.702 -1.796 C14 A1AOI 6   
A1AOI C15 C7  C 0 1 N N N N N N -10.193 -32.364 -6.804  4.202  -0.401 -3.083 C15 A1AOI 7   
A1AOI C16 C8  C 0 1 N N N N N N -9.765  -33.770 -7.200  2.691  -0.634 -3.141 C16 A1AOI 8   
A1AOI C17 C9  C 0 1 N N N N N N -9.759  -31.376 -7.881  4.597  0.646  -4.127 C17 A1AOI 9   
A1AOI C18 C10 C 0 1 N N N N N N -15.193 -35.314 -5.355  2.937  -3.451 0.377  C18 A1AOI 10  
A1AOI C19 C11 C 0 1 Y N N N N N -15.900 -34.507 -4.273  1.650  -3.952 -0.228 C19 A1AOI 11  
A1AOI C2  C12 C 0 1 N N S N N N -14.723 -38.009 -2.663  1.889  0.744  3.884  C2  A1AOI 12  
A1AOI C20 C13 C 0 1 Y N N N N N -17.135 -33.943 -2.499  -0.514 -3.892 -0.759 C20 A1AOI 13  
A1AOI C21 C14 C 0 1 Y N N N N N -16.693 -32.699 -2.796  -0.248 -5.091 -1.310 C21 A1AOI 14  
A1AOI C22 C15 C 0 1 Y N N N N N -18.061 -34.285 -1.402  -1.858 -3.264 -0.769 C22 A1AOI 15  
A1AOI C23 C16 C 0 1 Y N N N N N -18.183 -35.618 -1.021  -2.012 -1.980 -0.262 C23 A1AOI 16  
A1AOI C24 C17 C 0 1 Y N N N N N -19.075 -35.943 0.008   -3.276 -1.389 -0.261 C24 A1AOI 17  
A1AOI C25 C18 C 0 1 Y N N N N N -19.797 -34.910 0.635   -4.385 -2.102 -0.760 C25 A1AOI 18  
A1AOI C26 C19 C 0 1 Y N N N N N -19.655 -33.573 0.265   -4.204 -3.384 -1.273 C26 A1AOI 19  
A1AOI C27 C20 C 0 1 Y N N N N N -18.783 -33.280 -0.763  -2.962 -3.953 -1.279 C27 A1AOI 20  
A1AOI C28 C21 C 0 1 N N N N N N -21.537 -34.728 2.428   -6.859 -1.666 -0.978 C28 A1AOI 21  
A1AOI C29 C22 C 0 1 N N N N N N -22.850 -34.563 1.702   -7.546 -2.331 0.217  C29 A1AOI 22  
A1AOI C3  C23 C 0 1 N N N N N N -12.684 -38.959 -4.510  4.317  -0.393 3.970  C3  A1AOI 23  
A1AOI C30 C24 C 0 1 Y N N N N N -20.399 -36.865 1.590   -5.120 -0.088 -0.062 C30 A1AOI 24  
A1AOI C31 C25 C 0 1 Y N N N N N -21.133 -37.799 2.476   -6.038 1.033  0.234  C31 A1AOI 25  
A1AOI C32 C26 C 0 1 Y N N N N N -20.925 -37.866 3.876   -6.293 2.013  -0.725 C32 A1AOI 26  
A1AOI C33 C27 C 0 1 N N S N N N -19.989 -36.954 4.644   -5.628 1.929  -2.075 C33 A1AOI 27  
A1AOI C34 C28 C 0 1 N N N N N N -20.103 -34.988 6.006   -6.324 1.521  -4.331 C34 A1AOI 28  
A1AOI C35 C29 C 0 1 N N N N N N -19.035 -37.713 5.546   -4.504 2.965  -2.154 C35 A1AOI 29  
A1AOI C36 C30 C 0 1 Y N N N N N -22.493 -39.548 4.065   -7.717 3.126  0.705  C36 A1AOI 30  
A1AOI C37 C31 C 0 1 Y N N N N N -22.743 -39.569 2.718   -7.520 2.192  1.707  C37 A1AOI 31  
A1AOI C38 C32 C 0 1 Y N N N N N -22.053 -38.691 1.912   -6.670 1.124  1.480  C38 A1AOI 32  
A1AOI C39 C33 C 0 1 Y N N N N N -19.459 -37.175 0.628   -3.782 -0.085 0.163  C39 A1AOI 33  
A1AOI C4  C34 C 0 1 N N N N N N -13.832 -39.863 -4.101  4.366  1.126  4.156  C4  A1AOI 34  
A1AOI C40 C35 C 0 1 N N N N N N -18.952 -38.533 0.247   -2.971 1.050  0.732  C40 A1AOI 35  
A1AOI C41 C36 C 0 1 N N N N N N -17.663 -39.041 0.902   -2.689 0.795  2.213  C41 A1AOI 36  
A1AOI C42 C37 C 0 1 N N N N N N -17.352 -40.417 0.305   -2.259 -0.661 2.407  C42 A1AOI 37  
A1AOI C43 C38 C 0 1 N N N N N N -17.795 -39.165 2.422   -3.955 1.066  3.028  C43 A1AOI 38  
A1AOI C44 C39 C 0 1 N N N N N N -16.499 -38.102 0.580   -1.568 1.725  2.687  C44 A1AOI 39  
A1AOI C45 C40 C 0 1 N N N N N N -15.073 -37.617 -1.244  0.615  1.509  3.632  C45 A1AOI 40  
A1AOI C5  C41 C 0 1 N N N N N N -13.100 -36.628 -5.383  3.638  -1.757 2.056  C5  A1AOI 41  
A1AOI C6  C42 C 0 1 N N S N N N -13.679 -35.246 -5.102  2.722  -2.025 0.890  C6  A1AOI 42  
A1AOI C7  C43 C 0 1 N N N N N N -12.199 -33.348 -5.532  4.265  -0.963 -0.669 C7  A1AOI 43  
A1AOI C8  C44 C 0 1 N N S N N N -11.729 -32.326 -6.594  4.589  0.097  -1.689 C8  A1AOI 44  
A1AOI C9  C45 C 0 1 N N N N N N -13.401 -30.634 -6.807  6.453  1.654  -1.493 C9  A1AOI 45  
A1AOI N1  N1  N 0 1 N N N N N N -13.589 -37.209 -3.093  2.331  0.116  2.628  N1  A1AOI 46  
A1AOI N2  N2  N 0 1 N N S N N N -13.125 -37.551 -4.361  3.413  -0.697 2.854  N2  A1AOI 47  
A1AOI N3  N3  N 0 1 N N N N N N -13.090 -34.243 -5.971  3.012  -1.072 -0.184 N3  A1AOI 48  
A1AOI N4  N4  N 0 1 N N N N N N -12.260 -31.013 -6.211  6.024  0.386  -1.655 N4  A1AOI 49  
A1AOI N5  N5  N 0 1 N N N N N N -13.847 -29.359 -6.834  5.562  2.663  -1.423 N5  A1AOI 50  
A1AOI N6  N6  N 0 1 Y N N N N N -16.674 -34.952 -3.319  0.533  -3.311 -0.191 N6  A1AOI 51  
A1AOI N7  N7  N 0 1 Y N N N N N -20.593 -35.482 1.608   -5.491 -1.295 -0.610 N7  A1AOI 52  
A1AOI N8  N8  N 0 1 Y N N N N N -21.626 -38.716 4.647   -7.112 3.011  -0.462 N8  A1AOI 53  
A1AOI O1  O1  O 0 1 N N N N N N -12.618 -36.912 -6.466  4.574  -2.496 2.276  O1  A1AOI 54  
A1AOI O2  O2  O 0 1 N N N N N N -14.071 -31.460 -7.437  7.643  1.887  -1.410 O2  A1AOI 55  
A1AOI O3  O3  O 0 1 N N N N N N -13.904 -27.366 -8.902  3.401  5.137  -1.361 O3  A1AOI 56  
A1AOI O4  O4  O 0 1 N N N N N N -11.762 -33.327 -4.385  5.132  -1.719 -0.284 O4  A1AOI 57  
A1AOI O5  O5  O 0 1 N N N N N N -20.815 -36.081 5.418   -6.590 2.191  -3.098 O5  A1AOI 58  
A1AOI O6  O6  O 0 1 N N N N N N -16.177 -38.238 -0.835  -0.357 0.953  2.888  O6  A1AOI 59  
A1AOI O7  O7  O 0 1 N N N N N N -14.396 -36.886 -0.573  0.467  2.614  4.097  O7  A1AOI 60  
A1AOI S1  S1  S 0 1 Y N N N N N -15.686 -32.793 -4.199  1.462  -5.436 -1.055 S1  A1AOI 61  
A1AOI H2  H1  H 0 1 N N N N N N -13.517 -39.665 -1.983  2.882  2.645  3.874  H2  A1AOI 62  
A1AOI H1  H2  H 0 1 N N N N N N -15.194 -40.105 -2.454  2.829  1.851  5.460  H1  A1AOI 63  
A1AOI H12 H3  H 0 1 N N N N N N -15.540 -29.312 -8.183  6.499  4.586  -1.716 H12 A1AOI 64  
A1AOI H13 H4  H 0 1 N N N N N N -15.898 -28.742 -6.517  5.599  4.406  -0.147 H13 A1AOI 65  
A1AOI H14 H5  H 0 1 N N N N N N -14.868 -26.621 -7.172  4.438  4.366  -3.026 H14 A1AOI 66  
A1AOI H17 H6  H 0 1 N N N N N N -12.894 -26.088 -10.183 1.932  4.992  -2.806 H17 A1AOI 67  
A1AOI H15 H7  H 0 1 N N N N N N -13.895 -25.295 -8.919  1.848  6.437  -1.771 H15 A1AOI 68  
A1AOI H16 H8  H 0 1 N N N N N N -12.340 -26.077 -8.474  3.100  6.316  -3.030 H16 A1AOI 69  
A1AOI H19 H9  H 0 1 N N N N N N -12.226 -27.924 -7.001  3.569  2.643  -0.593 H19 A1AOI 70  
A1AOI H18 H10 H 0 1 N N N N N N -13.313 -27.656 -5.597  3.676  2.138  -2.336 H18 A1AOI 71  
A1AOI H22 H11 H 0 1 N N N N N N -11.990 -29.304 -5.017  7.182  -0.886 -2.854 H22 A1AOI 72  
A1AOI H21 H12 H 0 1 N N N N N N -11.430 -30.847 -4.287  7.926  -0.425 -1.304 H21 A1AOI 73  
A1AOI H20 H13 H 0 1 N N N N N N -10.478 -30.078 -5.603  6.595  -1.606 -1.336 H20 A1AOI 74  
A1AOI H23 H14 H 0 1 N N N N N N -9.703  -32.096 -5.856  4.722  -1.336 -3.292 H23 A1AOI 75  
A1AOI H25 H15 H 0 1 N N N N N N -8.675  -33.794 -7.348  2.398  -0.864 -4.165 H25 A1AOI 76  
A1AOI H26 H16 H 0 1 N N N N N N -10.042 -34.476 -6.403  2.427  -1.469 -2.492 H26 A1AOI 77  
A1AOI H24 H17 H 0 1 N N N N N N -10.269 -34.057 -8.135  2.172  0.264  -2.807 H24 A1AOI 78  
A1AOI H29 H18 H 0 1 N N N N N N -8.667  -31.426 -8.007  4.077  1.581  -3.918 H29 A1AOI 79  
A1AOI H28 H19 H 0 1 N N N N N N -10.250 -31.631 -8.832  5.673  0.812  -4.086 H28 A1AOI 80  
A1AOI H27 H20 H 0 1 N N N N N N -10.047 -30.357 -7.582  4.321  0.291  -5.120 H27 A1AOI 81  
A1AOI H31 H21 H 0 1 N N N N N N -15.423 -34.891 -6.344  3.227  -4.097 1.205  H31 A1AOI 82  
A1AOI H30 H22 H 0 1 N N N N N N -15.529 -36.361 -5.317  3.720  -3.452 -0.381 H30 A1AOI 83  
A1AOI H3  H23 H 0 1 N N N N N N -15.589 -37.841 -3.321  1.704  -0.032 4.629  H3  A1AOI 84  
A1AOI H32 H24 H 0 1 N N N N N N -16.929 -31.798 -2.249  -0.956 -5.729 -1.817 H32 A1AOI 85  
A1AOI H33 H25 H 0 1 N N N N N N -17.601 -36.386 -1.509  -1.160 -1.444 0.128  H33 A1AOI 86  
A1AOI H34 H26 H 0 1 N N N N N N -20.209 -32.793 0.766   -5.048 -3.930 -1.667 H34 A1AOI 87  
A1AOI H35 H27 H 0 1 N N N N N N -18.658 -32.254 -1.077  -2.832 -4.947 -1.682 H35 A1AOI 88  
A1AOI H36 H28 H 0 1 N N N N N N -21.710 -35.268 3.371   -6.834 -2.362 -1.816 H36 A1AOI 89  
A1AOI H37 H29 H 0 1 N N N N N N -21.116 -33.735 2.645   -7.413 -0.772 -1.265 H37 A1AOI 90  
A1AOI H38 H30 H 0 1 N N N N N N -23.549 -33.994 2.332   -8.564 -2.607 -0.057 H38 A1AOI 91  
A1AOI H39 H31 H 0 1 N N N N N N -22.682 -34.021 0.759   -6.992 -3.224 0.504  H39 A1AOI 92  
A1AOI H40 H32 H 0 1 N N N N N N -23.276 -35.554 1.485   -7.571 -1.634 1.055  H40 A1AOI 93  
A1AOI H5  H33 H 0 1 N N N N N N -12.411 -39.155 -5.558  5.316  -0.766 3.745  H5  A1AOI 94  
A1AOI H6  H34 H 0 1 N N N N N N -11.814 -39.147 -3.864  3.948  -0.862 4.882  H6  A1AOI 95  
A1AOI H41 H35 H 0 1 N N N N N N -19.400 -36.368 3.923   -5.212 0.931  -2.213 H41 A1AOI 96  
A1AOI H43 H36 H 0 1 N N N N N N -20.801 -34.363 6.583   -7.099 1.771  -5.056 H43 A1AOI 97  
A1AOI H42 H37 H 0 1 N N N N N N -19.321 -35.377 6.674   -5.353 1.837  -4.714 H42 A1AOI 98  
A1AOI H44 H38 H 0 1 N N N N N N -19.640 -34.383 5.213   -6.315 0.444  -4.165 H44 A1AOI 99  
A1AOI H47 H39 H 0 1 N N N N N N -18.384 -37.001 6.074   -4.920 3.963  -2.015 H47 A1AOI 100 
A1AOI H45 H40 H 0 1 N N N N N N -19.610 -38.297 6.279   -3.770 2.766  -1.374 H45 A1AOI 101 
A1AOI H46 H41 H 0 1 N N N N N N -18.418 -38.392 4.939   -4.023 2.905  -3.130 H46 A1AOI 102 
A1AOI H48 H42 H 0 1 N N N N N N -23.028 -40.245 4.693   -8.380 3.960  0.879  H48 A1AOI 103 
A1AOI H49 H43 H 0 1 N N N N N N -23.463 -40.257 2.299   -8.024 2.296  2.656  H49 A1AOI 104 
A1AOI H50 H44 H 0 1 N N N N N N -22.222 -38.691 0.845   -6.498 0.381  2.244  H50 A1AOI 105 
A1AOI H8  H45 H 0 1 N N N N N N -14.657 -39.753 -4.821  4.791  1.583  3.262  H8  A1AOI 106 
A1AOI H7  H46 H 0 1 N N N N N N -13.488 -40.908 -4.094  4.997  1.362  5.012  H7  A1AOI 107 
A1AOI H51 H47 H 0 1 N N N N N N -19.746 -39.256 0.488   -2.028 1.127  0.192  H51 A1AOI 108 
A1AOI H52 H48 H 0 1 N N N N N N -18.782 -38.523 -0.840  -3.526 1.982  0.625  H52 A1AOI 109 
A1AOI H55 H49 H 0 1 N N N N N N -16.429 -40.812 0.755   -1.357 -0.854 1.827  H55 A1AOI 110 
A1AOI H54 H50 H 0 1 N N N N N N -18.185 -41.104 0.514   -2.059 -0.843 3.463  H54 A1AOI 111 
A1AOI H53 H51 H 0 1 N N N N N N -17.218 -40.323 -0.783  -3.057 -1.323 2.070  H53 A1AOI 112 
A1AOI H58 H52 H 0 1 N N N N N N -16.848 -39.532 2.844   -4.753 0.403  2.690  H58 A1AOI 113 
A1AOI H56 H53 H 0 1 N N N N N N -18.030 -38.180 2.851   -3.754 0.883  4.083  H56 A1AOI 114 
A1AOI H57 H54 H 0 1 N N N N N N -18.602 -39.872 2.663   -4.261 2.102  2.890  H57 A1AOI 115 
A1AOI H60 H55 H 0 1 N N N N N N -16.789 -37.063 0.797   -1.390 2.493  1.934  H60 A1AOI 116 
A1AOI H59 H56 H 0 1 N N N N N N -15.623 -38.373 1.188   -1.859 2.196  3.626  H59 A1AOI 117 
A1AOI H9  H57 H 0 1 N N N N N N -13.502 -34.987 -4.048  1.687  -1.908 1.209  H9  A1AOI 118 
A1AOI H11 H58 H 0 1 N N N N N N -12.192 -32.616 -7.549  4.030  1.005  -1.460 H11 A1AOI 119 
A1AOI H4  H59 H 0 1 N N N N N N -13.864 -36.248 -3.104  1.577  -0.397 2.196  H4  A1AOI 120 
A1AOI H10 H60 H 0 1 N N N N N N -13.361 -34.221 -6.933  2.302  -0.519 -0.547 H10 A1AOI 121 
# 
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 
A1AOI C1  C2  SING N N 1   
A1AOI C2  N1  SING N N 2   
A1AOI N1  N2  SING N N 3   
A1AOI N2  C3  SING N N 4   
A1AOI C3  C4  SING N N 5   
A1AOI N2  C5  SING N N 6   
A1AOI C5  O1  DOUB N N 7   
A1AOI C5  C6  SING N N 8   
A1AOI C6  N3  SING N N 9   
A1AOI N3  C7  SING N N 10  
A1AOI C7  C8  SING N N 11  
A1AOI C8  N4  SING N N 12  
A1AOI N4  C9  SING N N 13  
A1AOI C9  O2  DOUB N N 14  
A1AOI C9  N5  SING N N 15  
A1AOI N5  C10 SING N N 16  
A1AOI C10 C11 SING N N 17  
A1AOI C11 O3  SING N N 18  
A1AOI O3  C12 SING N N 19  
A1AOI C11 C13 SING N N 20  
A1AOI N4  C14 SING N N 21  
A1AOI C8  C15 SING N N 22  
A1AOI C15 C16 SING N N 23  
A1AOI C15 C17 SING N N 24  
A1AOI C7  O4  DOUB N N 25  
A1AOI C6  C18 SING N N 26  
A1AOI C18 C19 SING N N 27  
A1AOI C19 N6  DOUB Y N 28  
A1AOI N6  C20 SING Y N 29  
A1AOI C20 C21 DOUB Y N 30  
A1AOI C21 S1  SING Y N 31  
A1AOI C20 C22 SING N N 32  
A1AOI C22 C23 DOUB Y N 33  
A1AOI C23 C24 SING Y N 34  
A1AOI C24 C25 DOUB Y N 35  
A1AOI C25 C26 SING Y N 36  
A1AOI C26 C27 DOUB Y N 37  
A1AOI C25 N7  SING Y N 38  
A1AOI N7  C28 SING N N 39  
A1AOI C28 C29 SING N N 40  
A1AOI N7  C30 SING Y N 41  
A1AOI C30 C31 SING N N 42  
A1AOI C31 C32 DOUB Y N 43  
A1AOI C32 C33 SING N N 44  
A1AOI C33 O5  SING N N 45  
A1AOI O5  C34 SING N N 46  
A1AOI C33 C35 SING N N 47  
A1AOI C32 N8  SING Y N 48  
A1AOI N8  C36 DOUB Y N 49  
A1AOI C36 C37 SING Y N 50  
A1AOI C37 C38 DOUB Y N 51  
A1AOI C30 C39 DOUB Y N 52  
A1AOI C39 C40 SING N N 53  
A1AOI C40 C41 SING N N 54  
A1AOI C41 C42 SING N N 55  
A1AOI C41 C43 SING N N 56  
A1AOI C41 C44 SING N N 57  
A1AOI C44 O6  SING N N 58  
A1AOI O6  C45 SING N N 59  
A1AOI C45 O7  DOUB N N 60  
A1AOI C1  C4  SING N N 61  
A1AOI N5  C13 SING N N 62  
A1AOI C19 S1  SING Y N 63  
A1AOI C22 C27 SING Y N 64  
A1AOI C31 C38 SING Y N 65  
A1AOI C2  C45 SING N N 66  
A1AOI C24 C39 SING Y N 67  
A1AOI C1  H2  SING N N 68  
A1AOI C1  H1  SING N N 69  
A1AOI C10 H12 SING N N 70  
A1AOI C10 H13 SING N N 71  
A1AOI C11 H14 SING N N 72  
A1AOI C12 H17 SING N N 73  
A1AOI C12 H15 SING N N 74  
A1AOI C12 H16 SING N N 75  
A1AOI C13 H19 SING N N 76  
A1AOI C13 H18 SING N N 77  
A1AOI C14 H22 SING N N 78  
A1AOI C14 H21 SING N N 79  
A1AOI C14 H20 SING N N 80  
A1AOI C15 H23 SING N N 81  
A1AOI C16 H25 SING N N 82  
A1AOI C16 H26 SING N N 83  
A1AOI C16 H24 SING N N 84  
A1AOI C17 H29 SING N N 85  
A1AOI C17 H28 SING N N 86  
A1AOI C17 H27 SING N N 87  
A1AOI C18 H31 SING N N 88  
A1AOI C18 H30 SING N N 89  
A1AOI C2  H3  SING N N 90  
A1AOI C21 H32 SING N N 91  
A1AOI C23 H33 SING N N 92  
A1AOI C26 H34 SING N N 93  
A1AOI C27 H35 SING N N 94  
A1AOI C28 H36 SING N N 95  
A1AOI C28 H37 SING N N 96  
A1AOI C29 H38 SING N N 97  
A1AOI C29 H39 SING N N 98  
A1AOI C29 H40 SING N N 99  
A1AOI C3  H5  SING N N 100 
A1AOI C3  H6  SING N N 101 
A1AOI C33 H41 SING N N 102 
A1AOI C34 H43 SING N N 103 
A1AOI C34 H42 SING N N 104 
A1AOI C34 H44 SING N N 105 
A1AOI C35 H47 SING N N 106 
A1AOI C35 H45 SING N N 107 
A1AOI C35 H46 SING N N 108 
A1AOI C36 H48 SING N N 109 
A1AOI C37 H49 SING N N 110 
A1AOI C38 H50 SING N N 111 
A1AOI C4  H8  SING N N 112 
A1AOI C4  H7  SING N N 113 
A1AOI C40 H51 SING N N 114 
A1AOI C40 H52 SING N N 115 
A1AOI C42 H55 SING N N 116 
A1AOI C42 H54 SING N N 117 
A1AOI C42 H53 SING N N 118 
A1AOI C43 H58 SING N N 119 
A1AOI C43 H56 SING N N 120 
A1AOI C43 H57 SING N N 121 
A1AOI C44 H60 SING N N 122 
A1AOI C44 H59 SING N N 123 
A1AOI C6  H9  SING N N 124 
A1AOI C8  H11 SING N N 125 
A1AOI N1  H4  SING N N 126 
A1AOI N3  H10 SING N N 127 
# 
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 
A1AOI SMILES           ACDLabs              12.01 "COC1CN(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2"                                                                                                                                                                                                                   
A1AOI InChI            InChI                1.06  "InChI=1S/C45H60N8O7S/c1-10-52-36-16-15-28-19-31(36)32(40(52)30-13-11-17-46-38(30)27(4)58-8)21-45(5,6)25-60-43(56)33-14-12-18-53(49-33)42(55)34(20-37-47-35(28)24-61-37)48-41(54)39(26(2)3)50(7)44(57)51-22-29(23-51)59-9/h11,13,15-17,19,24,26-27,29,33-34,39,49H,10,12,14,18,20-23,25H2,1-9H3,(H,48,54)/t27-,33-,34-,39+/m0/s1" 
A1AOI InChIKey         InChI                1.06  PLMFWNXCVDDSEL-CISJXNCRSA-N                                                                                                                                                                                                                                                                                                       
A1AOI SMILES_CANONICAL CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H](C(C)C)N(C)C(=O)N6C[C@@H](C6)OC)c1c7cccnc7[C@H](C)OC"                                                                                                                                                                                            
A1AOI SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C(C)C)N(C)C(=O)N6C[CH](C6)OC)c1c7cccnc7[CH](C)OC"                                                                                                                                                                                                    
A1AOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C(C)C)N(C)C(=O)N7CC(C7)OC)(C)C"                                                                                                                                                                                                   
A1AOI SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(C)C)N(C)C(=O)N7CC(C7)OC)(C)C"                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1AOI 
_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        "N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-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 
A1AOI "Create component" 2024-04-19 RCSB 
A1AOI "Initial release"  2025-03-19 RCSB 
# 
