data_A1AOG
# 
_chem_comp.id                                    A1AOG 
_chem_comp.name                                  "(2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-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]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H58 N6 O6" 
_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                        778.979 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOG 
_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        9BG4 
_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 
A1AOG C1  C1  C 0 1 N N N N N N 33.075 -17.745 32.736 3.625  3.811  2.457  C1  A1AOG 1   
A1AOG C10 C2  C 0 1 N N N N N N 33.535 -27.820 36.109 6.804  1.908  -4.032 C10 A1AOG 2   
A1AOG C11 C3  C 0 1 N N N N N N 36.080 -27.025 35.168 5.979  -0.644 -3.111 C11 A1AOG 3   
A1AOG C12 C4  C 0 1 N N N N N N 37.494 -24.889 36.782 2.910  -0.470 -3.017 C12 A1AOG 4   
A1AOG C13 C5  C 0 1 N N N N N N 37.922 -23.531 37.321 2.736  0.215  -4.374 C13 A1AOG 5   
A1AOG C14 C6  C 0 1 N N N N N N 37.981 -25.992 37.714 3.498  -1.867 -3.223 C14 A1AOG 6   
A1AOG C15 C7  C 0 1 N N N N N N 32.431 -22.209 35.172 3.779  -2.594 1.159  C15 A1AOG 7   
A1AOG C16 C8  C 0 1 Y N N N N N 31.933 -23.217 34.167 2.597  -3.526 1.055  C16 A1AOG 8   
A1AOG C17 C9  C 0 1 Y N N N N N 31.050 -22.832 33.173 1.328  -3.010 0.899  C17 A1AOG 9   
A1AOG C18 C10 C 0 1 Y N N N N N 30.588 -23.715 32.196 0.234  -3.869 0.818  C18 A1AOG 10  
A1AOG C19 C11 C 0 1 Y N N N N N 31.038 -25.030 32.254 0.430  -5.247 0.885  C19 A1AOG 11  
A1AOG C2  C12 C 0 1 N N S N N N 32.689 -19.235 32.698 2.571  2.716  2.558  C2  A1AOG 12  
A1AOG C20 C13 C 0 1 Y N N N N N 31.951 -25.429 33.215 1.706  -5.753 1.031  C20 A1AOG 13  
A1AOG C21 C14 C 0 1 Y N N N N N 32.389 -24.533 34.173 2.788  -4.895 1.116  C21 A1AOG 14  
A1AOG C22 C15 C 0 1 Y N N N N N 29.602 -23.280 31.172 -1.134 -3.311 0.664  C22 A1AOG 15  
A1AOG C23 C16 C 0 1 Y N N N N N 29.402 -21.932 30.876 -1.310 -1.942 0.528  C23 A1AOG 16  
A1AOG C24 C17 C 0 1 Y N N N N N 28.457 -21.559 29.916 -2.600 -1.427 0.396  C24 A1AOG 17  
A1AOG C25 C18 C 0 1 Y N N N N N 27.701 -22.562 29.274 -3.710 -2.295 0.418  C25 A1AOG 18  
A1AOG C26 C19 C 0 1 Y N N N N N 27.871 -23.909 29.573 -3.506 -3.666 0.541  C26 A1AOG 19  
A1AOG C27 C20 C 0 1 Y N N N N N 28.818 -24.250 30.517 -2.241 -4.166 0.659  C27 A1AOG 20  
A1AOG C28 C21 C 0 1 N N N N N N 25.800 -22.651 27.621 -6.217 -2.028 0.321  C28 A1AOG 21  
A1AOG C29 C22 C 0 1 N N N N N N 24.581 -22.727 28.520 -6.734 -2.055 1.761  C29 A1AOG 22  
A1AOG C3  C23 C 0 1 N N N N N N 34.713 -18.277 34.532 5.073  1.809  2.957  C3  A1AOG 23  
A1AOG C30 C24 C 0 1 Y N N N N N 27.034 -20.565 28.439 -4.490 -0.197 0.178  C30 A1AOG 24  
A1AOG C31 C25 C 0 1 Y N N N N N 26.207 -19.629 27.658 -5.439 0.927  0.026  C31 A1AOG 25  
A1AOG C32 C26 C 0 1 Y N N N N N 25.291 -18.814 28.319 -6.018 1.526  1.151  C32 A1AOG 26  
A1AOG C33 C27 C 0 1 Y N N N N N 24.503 -17.942 27.604 -6.900 2.574  0.955  C33 A1AOG 27  
A1AOG C34 C28 C 0 1 Y N N N N N 24.652 -17.893 26.237 -7.178 2.994  -0.333 C34 A1AOG 28  
A1AOG C35 C29 C 0 1 Y N N N N N 26.290 -19.518 26.239 -5.768 1.413  -1.240 C35 A1AOG 29  
A1AOG C36 C30 C 0 1 N N S N N N 27.256 -20.335 25.409 -5.150 0.787  -2.464 C36 A1AOG 30  
A1AOG C37 C31 C 0 1 N N N N N N 27.204 -22.475 24.377 -5.915 -0.539 -4.308 C37 A1AOG 31  
A1AOG C38 C32 C 0 1 N N N N N N 28.036 -19.474 24.437 -4.071 1.716  -3.023 C38 A1AOG 32  
A1AOG C39 C33 C 0 1 Y N N N N N 28.034 -20.294 29.376 -3.138 -0.079 0.212  C39 A1AOG 33  
A1AOG C4  C34 C 0 1 N N N N N N 33.606 -17.337 34.103 5.031  3.228  2.394  C4  A1AOG 34  
A1AOG C40 C35 C 0 1 N N N N N N 28.515 -18.934 29.800 -2.346 1.194  0.071  C40 A1AOG 35  
A1AOG C41 C36 C 0 1 N N N N N N 29.755 -18.362 29.086 -2.078 1.796  1.452  C41 A1AOG 36  
A1AOG C42 C37 C 0 1 N N N N N N 29.965 -16.930 29.587 -1.588 0.699  2.400  C42 A1AOG 37  
A1AOG C43 C38 C 0 1 N N N N N N 29.530 -18.334 27.571 -3.368 2.407  2.001  C43 A1AOG 38  
A1AOG C44 C39 C 0 1 N N N N N N 31.005 -19.171 29.404 -1.007 2.884  1.333  C44 A1AOG 39  
A1AOG C45 C40 C 0 1 N N N N N N 32.379 -19.640 31.281 1.237  3.231  2.074  C45 A1AOG 40  
A1AOG C5  C41 C 0 1 N N N N N N 34.355 -20.593 35.424 4.309  -0.335 2.055  C5  A1AOG 41  
A1AOG C6  C42 C 0 1 N N S N N N 33.960 -22.029 35.108 3.280  -1.157 1.320  C6  A1AOG 42  
A1AOG C7  C43 C 0 1 N N N N N N 35.493 -23.875 35.571 4.082  -0.349 -0.835 C7  A1AOG 43  
A1AOG C8  C44 C 0 1 N N S N N N 35.961 -24.919 36.585 3.857  0.359  -2.146 C8  A1AOG 44  
A1AOG C9  C45 C 0 1 N N N N N N 34.146 -26.544 36.599 5.543  1.750  -3.222 C9  A1AOG 45  
A1AOG N1  N1  N 0 1 N N N N N N 33.778 -20.109 33.149 2.967  1.568  1.726  N1  A1AOG 46  
A1AOG N2  N2  N 0 1 N N S N N N 34.291 -19.684 34.395 4.102  0.983  2.231  N2  A1AOG 47  
A1AOG N3  N3  N 0 1 N N N N N N 34.609 -22.971 36.011 3.046  -0.572 -0.002 N3  A1AOG 48  
A1AOG N4  N4  N 0 1 N N N N N N 35.384 -26.207 36.164 5.138  0.524  -2.837 N4  A1AOG 49  
A1AOG N5  N5  N 0 1 Y N N N N N 26.859 -21.958 28.360 -4.843 -1.520 0.306  N5  A1AOG 50  
A1AOG N6  N6  N 0 1 Y N N N N N 25.520 -18.646 25.566 -6.617 2.411  -1.375 N6  A1AOG 51  
A1AOG O1  O1  O 0 1 N N N N N N 34.736 -20.241 36.533 5.314  -0.858 2.486  O1  A1AOG 52  
A1AOG O2  O2  O 0 1 N N N N N N 33.532 -25.807 37.373 4.893  2.727  -2.915 O2  A1AOG 53  
A1AOG O3  O3  O 0 1 N N N N N N 35.924 -23.896 34.418 5.196  -0.719 -0.528 O3  A1AOG 54  
A1AOG O4  O4  O 0 1 N N N N N N 26.483 -21.281 24.671 -6.160 0.579  -3.453 O4  A1AOG 55  
A1AOG O5  O5  O 0 1 N N N N N N 31.275 -19.043 30.834 0.275  2.348  1.751  O5  A1AOG 56  
A1AOG O6  O6  O 0 1 N N N N N N 33.077 -20.366 30.618 1.036  4.419  1.980  O6  A1AOG 57  
A1AOG H1  H1  H 0 1 N N N N N N 33.853 -17.559 31.981 3.442  4.399  1.558  H1  A1AOG 58  
A1AOG H2  H2  H 0 1 N N N N N N 32.186 -17.140 32.504 3.547  4.460  3.329  H2  A1AOG 59  
A1AOG H13 H3  H 0 1 N N N N N N 32.532 -27.938 36.545 6.920  2.952  -4.324 H13 A1AOG 60  
A1AOG H12 H4  H 0 1 N N N N N N 33.457 -27.792 35.012 7.661  1.600  -3.434 H12 A1AOG 61  
A1AOG H14 H5  H 0 1 N N N N N N 34.167 -28.668 36.410 6.741  1.286  -4.925 H14 A1AOG 62  
A1AOG H16 H6  H 0 1 N N N N N N 35.505 -27.943 34.980 5.780  -1.007 -4.120 H16 A1AOG 63  
A1AOG H15 H7  H 0 1 N N N N N N 36.179 -26.457 34.231 7.029  -0.364 -3.026 H15 A1AOG 64  
A1AOG H17 H8  H 0 1 N N N N N N 37.079 -27.289 35.544 5.753  -1.431 -2.391 H17 A1AOG 65  
A1AOG H18 H9  H 0 1 N N N N N N 37.966 -25.035 35.799 1.942  -0.552 -2.524 H18 A1AOG 66  
A1AOG H20 H10 H 0 1 N N N N N N 39.013 -23.518 37.458 2.061  -0.375 -4.994 H20 A1AOG 67  
A1AOG H19 H11 H 0 1 N N N N N N 37.633 -22.746 36.607 2.317  1.211  -4.227 H19 A1AOG 68  
A1AOG H21 H12 H 0 1 N N N N N N 37.429 -23.348 38.287 3.704  0.297  -4.866 H21 A1AOG 69  
A1AOG H23 H13 H 0 1 N N N N N N 39.074 -25.927 37.820 4.378  -1.801 -3.862 H23 A1AOG 70  
A1AOG H24 H14 H 0 1 N N N N N N 37.509 -25.873 38.700 3.781  -2.288 -2.258 H24 A1AOG 71  
A1AOG H22 H15 H 0 1 N N N N N N 37.711 -26.972 37.294 2.753  -2.508 -3.694 H22 A1AOG 72  
A1AOG H25 H16 H 0 1 N N N N N N 32.156 -22.550 36.181 4.383  -2.869 2.023  H25 A1AOG 73  
A1AOG H26 H17 H 0 1 N N N N N N 31.952 -21.240 34.969 4.382  -2.671 0.254  H26 A1AOG 74  
A1AOG H27 H18 H 0 1 N N N N N N 30.705 -21.809 33.153 1.181  -1.942 0.840  H27 A1AOG 75  
A1AOG H28 H19 H 0 1 N N N N N N 30.670 -25.750 31.539 -0.415 -5.917 0.822  H28 A1AOG 76  
A1AOG H3  H20 H 0 1 N N N N N N 31.799 -19.390 33.326 2.473  2.388  3.595  H3  A1AOG 77  
A1AOG H29 H21 H 0 1 N N N N N N 32.322 -26.443 33.217 1.859  -6.821 1.079  H29 A1AOG 78  
A1AOG H30 H22 H 0 1 N N N N N N 33.089 -24.856 34.930 3.785  -5.296 1.229  H30 A1AOG 79  
A1AOG H31 H23 H 0 1 N N N N N N 29.978 -21.176 31.389 -0.456 -1.280 0.525  H31 A1AOG 80  
A1AOG H32 H24 H 0 1 N N N N N N 27.279 -24.667 29.081 -4.352 -4.338 0.544  H32 A1AOG 81  
A1AOG H33 H25 H 0 1 N N N N N N 28.963 -25.292 30.761 -2.094 -5.232 0.749  H33 A1AOG 82  
A1AOG H35 H26 H 0 1 N N N N N N 25.556 -22.092 26.705 -6.236 -3.037 -0.091 H35 A1AOG 83  
A1AOG H34 H27 H 0 1 N N N N N N 26.132 -23.665 27.354 -6.852 -1.378 -0.281 H34 A1AOG 84  
A1AOG H38 H28 H 0 1 N N N N N N 23.766 -23.244 27.991 -7.757 -2.433 1.772  H38 A1AOG 85  
A1AOG H36 H29 H 0 1 N N N N N N 24.834 -23.283 29.435 -6.100 -2.705 2.363  H36 A1AOG 86  
A1AOG H37 H30 H 0 1 N N N N N N 24.258 -21.710 28.786 -6.715 -1.046 2.173  H37 A1AOG 87  
A1AOG H5  H31 H 0 1 N N N N N N 34.967 -18.078 35.584 6.073  1.394  2.829  H5  A1AOG 88  
A1AOG H6  H32 H 0 1 N N N N N N 35.598 -18.103 33.902 4.819  1.828  4.017  H6  A1AOG 89  
A1AOG H39 H33 H 0 1 N N N N N N 25.199 -18.867 29.394 -5.784 1.177  2.146  H39 A1AOG 90  
A1AOG H40 H34 H 0 1 N N N N N N 23.784 -17.310 28.104 -7.367 3.060  1.800  H40 A1AOG 91  
A1AOG H41 H35 H 0 1 N N N N N N 24.032 -17.207 25.679 -7.866 3.812  -0.488 H41 A1AOG 92  
A1AOG H42 H36 H 0 1 N N N N N N 27.959 -20.853 26.078 -4.702 -0.170 -2.195 H42 A1AOG 93  
A1AOG H43 H37 H 0 1 N N N N N N 26.560 -23.163 23.810 -6.726 -0.629 -5.031 H43 A1AOG 94  
A1AOG H45 H38 H 0 1 N N N N N N 28.093 -22.228 23.779 -4.972 -0.393 -4.836 H45 A1AOG 95  
A1AOG H44 H39 H 0 1 N N N N N N 27.516 -22.956 25.316 -5.859 -1.449 -3.710 H44 A1AOG 96  
A1AOG H46 H40 H 0 1 N N N N N N 28.724 -20.106 23.856 -3.301 1.875  -2.268 H46 A1AOG 97  
A1AOG H48 H41 H 0 1 N N N N N N 27.338 -18.968 23.754 -3.625 1.263  -3.908 H48 A1AOG 98  
A1AOG H47 H42 H 0 1 N N N N N N 28.613 -18.722 24.995 -4.519 2.673  -3.291 H47 A1AOG 99  
A1AOG H7  H43 H 0 1 N N N N N N 32.789 -17.378 34.838 5.363  3.209  1.355  H7  A1AOG 100 
A1AOG H8  H44 H 0 1 N N N N N N 34.000 -16.311 34.049 5.706  3.861  2.971  H8  A1AOG 101 
A1AOG H50 H45 H 0 1 N N N N N N 27.687 -18.227 29.640 -1.397 0.978  -0.421 H50 A1AOG 102 
A1AOG H49 H46 H 0 1 N N N N N N 28.749 -18.987 30.874 -2.910 1.907  -0.532 H49 A1AOG 103 
A1AOG H51 H47 H 0 1 N N N N N N 30.846 -16.494 29.094 -0.669 0.264  2.008  H51 A1AOG 104 
A1AOG H52 H48 H 0 1 N N N N N N 29.077 -16.325 29.352 -1.398 1.128  3.383  H52 A1AOG 105 
A1AOG H53 H49 H 0 1 N N N N N N 30.123 -16.942 30.676 -2.350 -0.076 2.483  H53 A1AOG 106 
A1AOG H54 H50 H 0 1 N N N N N N 30.422 -17.924 27.075 -4.085 1.614  2.213  H54 A1AOG 107 
A1AOG H56 H51 H 0 1 N N N N N N 29.346 -19.356 27.209 -3.149 2.953  2.919  H56 A1AOG 108 
A1AOG H55 H52 H 0 1 N N N N N N 28.660 -17.702 27.341 -3.789 3.090  1.263  H55 A1AOG 109 
A1AOG H57 H53 H 0 1 N N N N N N 30.840 -20.228 29.149 -0.941 3.218  0.297  H57 A1AOG 110 
A1AOG H58 H54 H 0 1 N N N N N N 31.857 -18.783 28.827 -1.273 3.727  1.970  H58 A1AOG 111 
A1AOG H9  H55 H 0 1 N N N N N N 34.280 -22.249 34.079 2.348  -1.160 1.885  H9  A1AOG 112 
A1AOG H11 H56 H 0 1 N N N N N N 35.511 -24.652 37.552 3.416  1.338  -1.959 H11 A1AOG 113 
A1AOG H4  H57 H 0 1 N N N N N N 33.431 -21.042 33.240 2.216  0.898  1.654  H4  A1AOG 114 
A1AOG H10 H58 H 0 1 N N N N N N 34.388 -22.941 36.986 2.144  -0.345 -0.279 H10 A1AOG 115 
# 
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 
A1AOG C1  C2  SING N N 1   
A1AOG C2  N1  SING N N 2   
A1AOG N1  N2  SING N N 3   
A1AOG N2  C3  SING N N 4   
A1AOG C3  C4  SING N N 5   
A1AOG N2  C5  SING N N 6   
A1AOG C5  O1  DOUB N N 7   
A1AOG C5  C6  SING N N 8   
A1AOG C6  N3  SING N N 9   
A1AOG N3  C7  SING N N 10  
A1AOG C7  C8  SING N N 11  
A1AOG C8  N4  SING N N 12  
A1AOG N4  C9  SING N N 13  
A1AOG C9  O2  DOUB N N 14  
A1AOG C9  C10 SING N N 15  
A1AOG N4  C11 SING N N 16  
A1AOG C8  C12 SING N N 17  
A1AOG C12 C13 SING N N 18  
A1AOG C12 C14 SING N N 19  
A1AOG C7  O3  DOUB N N 20  
A1AOG C6  C15 SING N N 21  
A1AOG C15 C16 SING N N 22  
A1AOG C16 C17 DOUB Y N 23  
A1AOG C17 C18 SING Y N 24  
A1AOG C18 C19 DOUB Y N 25  
A1AOG C19 C20 SING Y N 26  
A1AOG C20 C21 DOUB Y N 27  
A1AOG C18 C22 SING N N 28  
A1AOG C22 C23 DOUB Y N 29  
A1AOG C23 C24 SING Y N 30  
A1AOG C24 C25 DOUB Y N 31  
A1AOG C25 C26 SING Y N 32  
A1AOG C26 C27 DOUB Y N 33  
A1AOG C25 N5  SING Y N 34  
A1AOG N5  C28 SING N N 35  
A1AOG C28 C29 SING N N 36  
A1AOG N5  C30 SING Y N 37  
A1AOG C30 C31 SING N N 38  
A1AOG C31 C32 DOUB Y N 39  
A1AOG C32 C33 SING Y N 40  
A1AOG C33 C34 DOUB Y N 41  
A1AOG C34 N6  SING Y N 42  
A1AOG N6  C35 DOUB Y N 43  
A1AOG C35 C36 SING N N 44  
A1AOG C36 O4  SING N N 45  
A1AOG O4  C37 SING N N 46  
A1AOG C36 C38 SING N N 47  
A1AOG C30 C39 DOUB Y N 48  
A1AOG C39 C40 SING N N 49  
A1AOG C40 C41 SING N N 50  
A1AOG C41 C42 SING N N 51  
A1AOG C41 C43 SING N N 52  
A1AOG C41 C44 SING N N 53  
A1AOG C44 O5  SING N N 54  
A1AOG O5  C45 SING N N 55  
A1AOG C45 O6  DOUB N N 56  
A1AOG C1  C4  SING N N 57  
A1AOG C16 C21 SING Y N 58  
A1AOG C22 C27 SING Y N 59  
A1AOG C31 C35 SING Y N 60  
A1AOG C2  C45 SING N N 61  
A1AOG C24 C39 SING Y N 62  
A1AOG C1  H1  SING N N 63  
A1AOG C1  H2  SING N N 64  
A1AOG C10 H13 SING N N 65  
A1AOG C10 H12 SING N N 66  
A1AOG C10 H14 SING N N 67  
A1AOG C11 H16 SING N N 68  
A1AOG C11 H15 SING N N 69  
A1AOG C11 H17 SING N N 70  
A1AOG C12 H18 SING N N 71  
A1AOG C13 H20 SING N N 72  
A1AOG C13 H19 SING N N 73  
A1AOG C13 H21 SING N N 74  
A1AOG C14 H23 SING N N 75  
A1AOG C14 H24 SING N N 76  
A1AOG C14 H22 SING N N 77  
A1AOG C15 H25 SING N N 78  
A1AOG C15 H26 SING N N 79  
A1AOG C17 H27 SING N N 80  
A1AOG C19 H28 SING N N 81  
A1AOG C2  H3  SING N N 82  
A1AOG C20 H29 SING N N 83  
A1AOG C21 H30 SING N N 84  
A1AOG C23 H31 SING N N 85  
A1AOG C26 H32 SING N N 86  
A1AOG C27 H33 SING N N 87  
A1AOG C28 H35 SING N N 88  
A1AOG C28 H34 SING N N 89  
A1AOG C29 H38 SING N N 90  
A1AOG C29 H36 SING N N 91  
A1AOG C29 H37 SING N N 92  
A1AOG C3  H5  SING N N 93  
A1AOG C3  H6  SING N N 94  
A1AOG C32 H39 SING N N 95  
A1AOG C33 H40 SING N N 96  
A1AOG C34 H41 SING N N 97  
A1AOG C36 H42 SING N N 98  
A1AOG C37 H43 SING N N 99  
A1AOG C37 H45 SING N N 100 
A1AOG C37 H44 SING N N 101 
A1AOG C38 H46 SING N N 102 
A1AOG C38 H48 SING N N 103 
A1AOG C38 H47 SING N N 104 
A1AOG C4  H7  SING N N 105 
A1AOG C4  H8  SING N N 106 
A1AOG C40 H50 SING N N 107 
A1AOG C40 H49 SING N N 108 
A1AOG C42 H51 SING N N 109 
A1AOG C42 H52 SING N N 110 
A1AOG C42 H53 SING N N 111 
A1AOG C43 H54 SING N N 112 
A1AOG C43 H56 SING N N 113 
A1AOG C43 H55 SING N N 114 
A1AOG C44 H57 SING N N 115 
A1AOG C44 H58 SING N N 116 
A1AOG C6  H9  SING N N 117 
A1AOG C8  H11 SING N N 118 
A1AOG N1  H4  SING N N 119 
A1AOG N3  H10 SING N N 120 
# 
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 
A1AOG SMILES           ACDLabs              12.01 "CC(=O)N(C)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC"                                                                                                                                                                                                              
A1AOG InChI            InChI                1.06  "InChI=1S/C45H58N6O6/c1-10-50-38-19-18-32-24-34(38)35(41(50)33-16-12-20-46-39(33)28(4)56-9)25-45(6,7)26-57-44(55)36-17-13-21-51(48-36)43(54)37(23-30-14-11-15-31(32)22-30)47-42(53)40(27(2)3)49(8)29(5)52/h11-12,14-16,18-20,22,24,27-28,36-37,40,48H,10,13,17,21,23,25-26H2,1-9H3,(H,47,53)/t28-,36?,37?,40?/m1/s1" 
A1AOG InChIKey         InChI                1.06  BXVRDWXKSQDUAB-JWWRFLCJSA-N                                                                                                                                                                                                                                                                                          
A1AOG SMILES_CANONICAL CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC"                                                                                                                                                                                            
A1AOG SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccnc6[CH](C)OC"                                                                                                                                                                                                  
A1AOG 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](Cc6cccc3c6)NC(=O)[C@H](C(C)C)N(C)C(=O)C)(C)C"                                                                                                                                                                                              
A1AOG SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O)C(C(C)C)N(C)C(=O)C)(C)C"                                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1AOG 
_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        "(2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-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]-3-methyl-2-(N-methylacetamido)butanamide (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 
A1AOG "Create component" 2024-04-19 RCSB 
A1AOG "Initial release"  2025-03-19 RCSB 
# 
