data_A1AZY
# 
_chem_comp.id                                    A1AZY 
_chem_comp.name                                  "(2R)-2-{(5S)-7-[(2R)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10S,14R,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]acetamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H70 N8 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-25 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        959.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZY 
_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        9CT9 
_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 
A1AZY C1  C1  C 0 1 N N N N N N 0.522   34.080 -60.866 -8.119 2.224  1.399  C1  A1AZY 1   
A1AZY C10 C2  C 0 1 N N N N N N -2.987  37.585 -56.942 -5.399 -1.918 3.029  C10 A1AZY 2   
A1AZY C11 C3  C 0 1 N N N N N N -2.137  34.624 -56.774 -7.121 0.307  4.519  C11 A1AZY 3   
A1AZY C12 C4  C 0 1 Y N N N N N -2.799  36.701 -61.899 -4.706 -0.031 -0.201 C12 A1AZY 4   
A1AZY C13 C5  C 0 1 Y N N N N N -3.255  35.449 -62.425 -4.174 1.318  -0.388 C13 A1AZY 5   
A1AZY C14 C6  C 0 1 Y N N N N N -4.197  35.098 -63.401 -2.894 1.830  -0.609 C14 A1AZY 6   
A1AZY C15 C7  C 0 1 Y N N N N N -4.396  33.758 -63.713 -2.718 3.202  -0.722 C15 A1AZY 7   
A1AZY C16 C8  C 0 1 Y N N N N N -3.677  32.766 -63.007 -3.816 4.061  -0.609 C16 A1AZY 8   
A1AZY C17 C9  C 0 1 Y N N N N N -2.750  33.081 -62.041 -5.074 3.565  -0.414 C17 A1AZY 9   
A1AZY C18 C10 C 0 1 Y N N N N N -2.548  34.430 -61.758 -5.277 2.192  -0.313 C18 A1AZY 10  
A1AZY C19 C11 C 0 1 Y N N N N N -5.412  33.362 -64.718 -1.369 3.760  -0.985 C19 A1AZY 11  
A1AZY C2  C12 C 0 1 N N N N N N -0.726  34.302 -60.043 -7.773 1.931  -0.062 C2  A1AZY 12  
A1AZY C20 C13 C 0 1 Y N N N N N -6.016  32.105 -64.646 -1.167 5.137  -0.960 C20 A1AZY 13  
A1AZY C21 C14 C 0 1 Y N N N N N -7.000  31.754 -65.556 0.095  5.653  -1.208 C21 A1AZY 14  
A1AZY C22 C15 C 0 1 Y N N N N N -7.393  32.640 -66.550 1.152  4.798  -1.488 C22 A1AZY 15  
A1AZY C23 C16 C 0 1 Y N N N N N -6.812  33.899 -66.630 0.950  3.431  -1.521 C23 A1AZY 16  
A1AZY C24 C17 C 0 1 Y N N N N N -5.832  34.246 -65.712 -0.302 2.908  -1.267 C24 A1AZY 17  
A1AZY C25 C18 C 0 1 N N N N N N -7.253  34.887 -67.682 2.098  2.508  -1.841 C25 A1AZY 18  
A1AZY C26 C19 C 0 1 N N S N N N -8.783  35.055 -67.669 1.578  1.075  -1.964 C26 A1AZY 19  
A1AZY C27 C20 C 0 1 N N N N N N -10.317 33.249 -68.178 2.599  0.243  0.085  C27 A1AZY 20  
A1AZY C28 C21 C 0 1 N N S N N N -10.805 32.271 -69.236 2.516  -0.516 1.385  C28 A1AZY 21  
A1AZY C29 C22 C 0 1 N N N N N N -12.324 32.247 -69.383 2.243  0.461  2.530  C29 A1AZY 22  
A1AZY C3  C23 C 0 1 Y N N N N N -1.835  36.416 -60.959 -6.050 0.090  -0.072 C3  A1AZY 23  
A1AZY C30 C24 C 0 1 N N N N N N -12.825 33.626 -69.864 0.871  1.130  2.336  C30 A1AZY 24  
A1AZY C31 C25 C 0 1 N N N N N N -13.633 33.340 -71.123 0.019  0.752  3.566  C31 A1AZY 25  
A1AZY C32 C26 C 0 1 N N N N N N -12.909 32.152 -71.688 1.062  0.424  4.663  C32 A1AZY 26  
A1AZY C33 C27 C 0 1 N N N N N N -12.840 31.269 -70.454 2.178  -0.299 3.870  C33 A1AZY 27  
A1AZY C34 C28 C 0 1 N N N N N N -10.593 30.024 -67.994 3.939  -2.671 1.650  C34 A1AZY 28  
A1AZY C35 C29 C 0 1 N N N N N N -9.925  28.744 -68.470 5.295  -2.933 2.349  C35 A1AZY 29  
A1AZY C36 C30 C 0 1 N N R N N N -8.670  29.209 -69.243 6.029  -1.613 2.090  C36 A1AZY 30  
A1AZY C37 C31 C 0 1 N N N N N N -7.310  29.154 -68.529 6.946  -1.238 3.265  C37 A1AZY 31  
A1AZY C38 C32 C 0 1 N N N N N N -6.300  29.354 -69.652 8.026  -0.362 2.590  C38 A1AZY 32  
A1AZY C39 C33 C 0 1 N N N N N N -6.399  28.591 -72.034 8.800  -0.114 0.217  C39 A1AZY 33  
A1AZY C4  C34 C 0 1 Y N N N N N -1.044  37.362 -60.155 -6.993 -1.033 0.119  C4  A1AZY 34  
A1AZY C40 C35 C 0 1 N N R N N N -4.951  29.012 -72.227 9.875  0.860  0.624  C40 A1AZY 35  
A1AZY C41 C36 C 0 1 N N N N N N -4.073  27.767 -72.197 11.097 0.089  1.128  C41 A1AZY 36  
A1AZY C42 C37 C 0 1 N N N N N N -8.356  28.384 -70.508 6.999  -1.725 0.907  C42 A1AZY 37  
A1AZY C43 C38 C 0 1 N N N N N N -9.036  30.638 -69.638 4.959  -0.590 1.857  C43 A1AZY 38  
A1AZY C44 C39 C 0 1 N N N N N N -9.178  36.483 -68.008 2.521  0.260  -2.814 C44 A1AZY 39  
A1AZY C45 C40 C 0 1 N N N N N N -9.499  38.795 -67.138 3.189  -1.891 -3.778 C45 A1AZY 40  
A1AZY C46 C41 C 0 1 N N N N N N -8.313  39.646 -66.727 3.199  -3.311 -3.211 C46 A1AZY 41  
A1AZY C47 C42 C 0 1 N N N N N N -7.851  39.251 -65.336 1.790  -3.887 -3.135 C47 A1AZY 42  
A1AZY C48 C43 C 0 1 N N S N N N -7.502  37.764 -65.280 0.737  -2.787 -3.081 C48 A1AZY 43  
A1AZY C49 C44 C 0 1 N N N N N N -7.171  37.379 -63.854 -0.523 -3.302 -2.432 C49 A1AZY 44  
A1AZY C5  C45 C 0 1 Y N N N N N -0.096  38.163 -60.796 -7.662 -1.595 -0.974 C5  A1AZY 45  
A1AZY C50 C46 C 0 1 N N N N N N -5.742  37.822 -62.035 -2.726 -2.991 -1.566 C50 A1AZY 46  
A1AZY C51 C47 C 0 1 N N N N N N -4.511  38.670 -61.726 -3.819 -1.919 -1.550 C51 A1AZY 47  
A1AZY C52 C48 C 0 1 N N N N N N -4.368  38.770 -60.207 -5.162 -2.554 -1.918 C52 A1AZY 48  
A1AZY C53 C49 C 0 1 N N N N N N -4.687  40.080 -62.294 -3.477 -0.826 -2.564 C53 A1AZY 49  
A1AZY C54 C50 C 0 1 N N N N N N -3.254  38.054 -62.354 -3.911 -1.310 -0.151 C54 A1AZY 50  
A1AZY C6  C51 C 0 1 Y N N N N N 0.645   39.063 -60.063 -8.533 -2.645 -0.741 C6  A1AZY 51  
A1AZY C7  C52 C 0 1 Y N N N N N 0.415   39.149 -58.714 -8.713 -3.101 0.552  C7  A1AZY 52  
A1AZY C8  C53 C 0 1 Y N N N N N -1.215  37.520 -58.754 -7.226 -1.555 1.393  C8  A1AZY 53  
A1AZY C9  C54 C 0 1 N N S N N N -2.194  36.727 -57.911 -6.511 -0.968 2.582  C9  A1AZY 54  
A1AZY N1  N1  N 0 1 Y N N N N N -1.702  35.032 -60.849 -6.404 1.418  -0.146 N1  A1AZY 55  
A1AZY N2  N2  N 0 1 Y N N N N N -0.483  38.408 -58.062 -8.069 -2.552 1.564  N2  A1AZY 56  
A1AZY N3  N3  N 0 1 N N N N N N -9.419  34.140 -68.593 1.481  0.475  -0.631 N3  A1AZY 57  
A1AZY N4  N4  N 0 1 N N N N N N -10.163 30.985 -69.008 3.784  -1.210 1.627  N4  A1AZY 58  
A1AZY N5  N5  N 0 1 N N N N N N -6.967  28.762 -70.823 8.014  -0.682 1.153  N5  A1AZY 59  
A1AZY N6  N6  N 0 1 N N N N N N -4.825  29.659 -73.575 10.256 1.681  -0.533 N6  A1AZY 60  
A1AZY N7  N7  N 0 1 N N S N N N -9.124  37.371 -66.975 2.307  -1.062 -2.948 N7  A1AZY 61  
A1AZY N8  N8  N 0 1 N N N N N N -8.653  36.994 -65.718 1.248  -1.649 -2.301 N8  A1AZY 62  
A1AZY O1  O1  O 0 1 N N N N N N -1.403  35.789 -57.173 -7.440 -0.785 3.653  O1  A1AZY 63  
A1AZY O2  O2  O 0 1 N N N N N N -7.616  30.531 -65.492 0.298  6.996  -1.178 O2  A1AZY 64  
A1AZY O3  O3  O 0 1 N N N N N N -10.718 33.171 -67.011 3.671  0.644  -0.316 O3  A1AZY 65  
A1AZY O4  O4  O 0 1 N N N N N N -7.026  28.096 -72.953 8.642  -0.388 -0.954 O4  A1AZY 66  
A1AZY O5  O5  O 0 1 N N N N N N -8.425  31.338 -70.444 5.125  0.611  1.873  O5  A1AZY 67  
A1AZY O6  O6  O 0 1 N N N N N N -9.563  36.804 -69.117 3.460  0.790  -3.369 O6  A1AZY 68  
A1AZY O7  O7  O 0 1 N N N N N N -7.856  36.666 -63.178 -0.627 -4.471 -2.145 O7  A1AZY 69  
A1AZY O8  O8  O 0 1 N N N N N N -6.057  37.975 -63.446 -1.527 -2.447 -2.176 O8  A1AZY 70  
A1AZY H1  H1  H 0 1 N N N N N N 1.264   33.531 -60.268 -9.138 2.606  1.462  H1  A1AZY 71  
A1AZY H3  H2  H 0 1 N N N N N N 0.270   33.496 -61.764 -8.038 1.307  1.983  H3  A1AZY 72  
A1AZY H2  H3  H 0 1 N N N N N N 0.941   35.052 -61.166 -7.427 2.968  1.794  H2  A1AZY 73  
A1AZY H12 H4  H 0 1 N N N N N N -3.674  36.948 -56.365 -4.690 -2.058 2.212  H12 A1AZY 74  
A1AZY H11 H5  H 0 1 N N N N N N -2.296  38.095 -56.255 -4.882 -1.494 3.890  H11 A1AZY 75  
A1AZY H10 H6  H 0 1 N N N N N N -3.565  38.334 -57.504 -5.831 -2.881 3.303  H10 A1AZY 76  
A1AZY H13 H7  H 0 1 N N N N N N -1.475  33.947 -56.214 -6.142 0.141  4.967  H13 A1AZY 77  
A1AZY H15 H8  H 0 1 N N N N N N -2.981  34.923 -56.135 -7.106 1.233  3.944  H15 A1AZY 78  
A1AZY H14 H9  H 0 1 N N N N N N -2.519  34.108 -57.667 -7.873 0.379  5.304  H14 A1AZY 79  
A1AZY H16 H10 H 0 1 N N N N N N -4.765  35.864 -63.908 -2.048 1.164  -0.692 H16 A1AZY 80  
A1AZY H17 H11 H 0 1 N N N N N N -3.862  31.726 -63.234 -3.668 5.129  -0.677 H17 A1AZY 81  
A1AZY H18 H12 H 0 1 N N N N N N -2.199  32.311 -61.521 -5.913 4.240  -0.336 H18 A1AZY 82  
A1AZY H5  H13 H 0 1 N N N N N N -1.148  33.331 -59.743 -8.465 1.187  -0.457 H5  A1AZY 83  
A1AZY H4  H14 H 0 1 N N N N N N -0.477  34.887 -59.145 -7.854 2.848  -0.646 H4  A1AZY 84  
A1AZY H19 H15 H 0 1 N N N N N N -5.716  31.405 -63.880 -1.992 5.802  -0.749 H19 A1AZY 85  
A1AZY H21 H16 H 0 1 N N N N N N -8.151  32.350 -67.262 2.135  5.202  -1.681 H21 A1AZY 86  
A1AZY H22 H17 H 0 1 N N N N N N -5.382  35.226 -65.768 -0.455 1.839  -1.288 H22 A1AZY 87  
A1AZY H24 H18 H 0 1 N N N N N N -6.782  35.861 -67.482 2.557  2.810  -2.782 H24 A1AZY 88  
A1AZY H23 H19 H 0 1 N N N N N N -6.939  34.524 -68.672 2.839  2.558  -1.042 H23 A1AZY 89  
A1AZY H25 H20 H 0 1 N N N N N N -9.136  34.837 -66.650 0.592  1.087  -2.429 H25 A1AZY 90  
A1AZY H27 H21 H 0 1 N N N N N N -10.418 32.649 -70.194 1.708  -1.245 1.329  H27 A1AZY 91  
A1AZY H28 H22 H 0 1 N N N N N N -12.786 32.007 -68.414 3.026  1.219  2.568  H28 A1AZY 92  
A1AZY H30 H23 H 0 1 N N N N N N -13.459 34.095 -69.097 0.987  2.212  2.281  H30 A1AZY 93  
A1AZY H29 H24 H 0 1 N N N N N N -11.976 34.287 -70.092 0.399  0.758  1.426  H29 A1AZY 94  
A1AZY H32 H25 H 0 1 N N N N N N -14.678 33.095 -70.882 -0.605 1.592  3.870  H32 A1AZY 95  
A1AZY H31 H26 H 0 1 N N N N N N -13.607 34.192 -71.818 -0.595 -0.122 3.350  H31 A1AZY 96  
A1AZY H33 H27 H 0 1 N N N N N N -13.479 31.675 -72.499 1.442  1.338  5.120  H33 A1AZY 97  
A1AZY H34 H28 H 0 1 N N N N N N -11.907 32.421 -72.053 0.634  -0.236 5.418  H34 A1AZY 98  
A1AZY H35 H29 H 0 1 N N N N N N -13.832 30.875 -70.189 1.912  -1.343 3.703  H35 A1AZY 99  
A1AZY H36 H30 H 0 1 N N N N N N -12.141 30.433 -70.601 3.129  -0.226 4.397  H36 A1AZY 100 
A1AZY H38 H31 H 0 1 N N N N N N -10.238 30.312 -66.994 3.956  -3.064 0.633  H38 A1AZY 101 
A1AZY H37 H32 H 0 1 N N N N N N -11.688 29.922 -67.979 3.128  -3.128 2.217  H37 A1AZY 102 
A1AZY H40 H33 H 0 1 N N N N N N -9.640  28.115 -67.613 5.158  -3.102 3.417  H40 A1AZY 103 
A1AZY H39 H34 H 0 1 N N N N N N -10.599 28.179 -69.131 5.819  -3.769 1.885  H39 A1AZY 104 
A1AZY H41 H35 H 0 1 N N N N N N -7.228  29.956 -67.781 6.399  -0.667 4.015  H41 A1AZY 105 
A1AZY H42 H36 H 0 1 N N N N N N -7.164  28.180 -68.040 7.392  -2.129 3.706  H42 A1AZY 106 
A1AZY H43 H37 H 0 1 N N N N N N -6.098  30.423 -69.813 7.793  0.692  2.737  H43 A1AZY 107 
A1AZY H44 H38 H 0 1 N N N N N N -5.357  28.832 -69.431 9.005  -0.590 3.012  H44 A1AZY 108 
A1AZY H45 H39 H 0 1 N N N N N N -4.648  29.711 -71.433 9.499  1.504  1.419  H45 A1AZY 109 
A1AZY H48 H40 H 0 1 N N N N N N -3.021  28.056 -72.336 11.473 -0.555 0.334  H48 A1AZY 110 
A1AZY H46 H41 H 0 1 N N N N N N -4.189  27.260 -71.228 11.874 0.794  1.423  H46 A1AZY 111 
A1AZY H47 H42 H 0 1 N N N N N N -4.375  27.086 -73.006 10.814 -0.520 1.987  H47 A1AZY 112 
A1AZY H52 H43 H 0 1 N N N N N N -9.034  28.652 -71.332 7.464  -2.711 0.889  H52 A1AZY 113 
A1AZY H53 H44 H 0 1 N N N N N N -8.435  27.306 -70.305 6.477  -1.536 -0.031 H53 A1AZY 114 
A1AZY H54 H45 H 0 1 N N N N N N -9.755  38.995 -68.189 4.199  -1.482 -3.760 H54 A1AZY 115 
A1AZY H55 H46 H 0 1 N N N N N N -10.364 39.028 -66.499 2.817  -1.909 -4.802 H55 A1AZY 116 
A1AZY H57 H47 H 0 1 N N N N N N -7.490  39.494 -67.441 3.810  -3.947 -3.852 H57 A1AZY 117 
A1AZY H56 H48 H 0 1 N N N N N N -8.607  40.706 -66.726 3.632  -3.293 -2.211 H56 A1AZY 118 
A1AZY H58 H49 H 0 1 N N N N N N -6.961  39.840 -65.071 1.612  -4.508 -4.013 H58 A1AZY 119 
A1AZY H59 H50 H 0 1 N N N N N N -8.656  39.459 -64.616 1.706  -4.504 -2.241 H59 A1AZY 120 
A1AZY H60 H51 H 0 1 N N N N N N -6.635  37.566 -65.928 0.505  -2.449 -4.093 H60 A1AZY 121 
A1AZY H6  H52 H 0 1 N N N N N N 0.055   38.077 -61.862 -7.503 -1.219 -1.974 H6  A1AZY 122 
A1AZY H62 H53 H 0 1 N N N N N N -6.591  38.163 -61.425 -2.507 -3.301 -0.544 H62 A1AZY 123 
A1AZY H63 H54 H 0 1 N N N N N N -5.531  36.765 -61.813 -3.069 -3.851 -2.141 H63 A1AZY 124 
A1AZY H65 H55 H 0 1 N N N N N N -3.485  39.378 -59.961 -5.546 -3.113 -1.064 H65 A1AZY 125 
A1AZY H66 H56 H 0 1 N N N N N N -5.267  39.242 -59.784 -5.872 -1.772 -2.188 H66 A1AZY 126 
A1AZY H64 H57 H 0 1 N N N N N N -4.249  37.762 -59.783 -5.026 -3.229 -2.763 H64 A1AZY 127 
A1AZY H67 H58 H 0 1 N N N N N N -3.795  40.682 -62.066 -3.411 -1.262 -3.561 H67 A1AZY 128 
A1AZY H69 H59 H 0 1 N N N N N N -4.821  40.022 -63.384 -4.256 -0.063 -2.553 H69 A1AZY 129 
A1AZY H68 H60 H 0 1 N N N N N N -5.572  40.550 -61.840 -2.521 -0.373 -2.301 H68 A1AZY 130 
A1AZY H70 H61 H 0 1 N N N N N N -3.436  37.985 -63.437 -2.908 -1.098 0.219  H70 A1AZY 131 
A1AZY H71 H62 H 0 1 N N N N N N -2.425  38.752 -62.166 -4.402 -2.015 0.520  H71 A1AZY 132 
A1AZY H7  H63 H 0 1 N N N N N N 1.389   39.685 -60.539 -9.067 -3.103 -1.561 H7  A1AZY 133 
A1AZY H8  H64 H 0 1 N N N N N N 0.996   39.860 -58.145 -9.393 -3.920 0.737  H8  A1AZY 134 
A1AZY H9  H65 H 0 1 N N N N N N -2.892  36.196 -58.575 -6.079 -0.006 2.308  H9  A1AZY 135 
A1AZY H26 H66 H 0 1 N N N N N N -9.179  34.178 -69.563 0.613  0.246  -0.264 H26 A1AZY 136 
A1AZY H51 H67 H 0 1 N N N N N N -3.878  29.944 -73.721 10.608 1.106  -1.283 H51 A1AZY 137 
A1AZY H49 H68 H 0 1 N N N N N N -5.090  29.006 -74.284 9.482  2.248  -0.844 H49 A1AZY 138 
A1AZY H61 H70 H 0 1 N N N N N N -8.394  36.029 -65.753 0.518  -0.977 -2.120 H61 A1AZY 139 
A1AZY H20 H71 H 0 1 N N N N N N -8.259  30.463 -66.188 0.545  7.337  -0.307 H20 A1AZY 140 
# 
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 
A1AZY C1  C2  SING N N 1   
A1AZY C2  N1  SING N N 2   
A1AZY N1  C3  SING Y N 3   
A1AZY C3  C4  SING N N 4   
A1AZY C4  C5  DOUB Y N 5   
A1AZY C5  C6  SING Y N 6   
A1AZY C6  C7  DOUB Y N 7   
A1AZY C7  N2  SING Y N 8   
A1AZY N2  C8  DOUB Y N 9   
A1AZY C8  C9  SING N N 10  
A1AZY C9  C10 SING N N 11  
A1AZY C9  O1  SING N N 12  
A1AZY O1  C11 SING N N 13  
A1AZY C3  C12 DOUB Y N 14  
A1AZY C12 C13 SING Y N 15  
A1AZY C13 C14 DOUB Y N 16  
A1AZY C14 C15 SING Y N 17  
A1AZY C15 C16 DOUB Y N 18  
A1AZY C16 C17 SING Y N 19  
A1AZY C17 C18 DOUB Y N 20  
A1AZY C15 C19 SING N N 21  
A1AZY C19 C20 DOUB Y N 22  
A1AZY C20 C21 SING Y N 23  
A1AZY C21 O2  SING N N 24  
A1AZY C21 C22 DOUB Y N 25  
A1AZY C22 C23 SING Y N 26  
A1AZY C23 C24 DOUB Y N 27  
A1AZY C23 C25 SING N N 28  
A1AZY C25 C26 SING N N 29  
A1AZY C26 N3  SING N N 30  
A1AZY N3  C27 SING N N 31  
A1AZY C27 O3  DOUB N N 32  
A1AZY C27 C28 SING N N 33  
A1AZY C28 C29 SING N N 34  
A1AZY C29 C30 SING N N 35  
A1AZY C30 C31 SING N N 36  
A1AZY C31 C32 SING N N 37  
A1AZY C32 C33 SING N N 38  
A1AZY C28 N4  SING N N 39  
A1AZY N4  C34 SING N N 40  
A1AZY C34 C35 SING N N 41  
A1AZY C35 C36 SING N N 42  
A1AZY C36 C37 SING N N 43  
A1AZY C37 C38 SING N N 44  
A1AZY C38 N5  SING N N 45  
A1AZY N5  C39 SING N N 46  
A1AZY C39 O4  DOUB N N 47  
A1AZY C39 C40 SING N N 48  
A1AZY C40 C41 SING N N 49  
A1AZY C40 N6  SING N N 50  
A1AZY N5  C42 SING N N 51  
A1AZY C36 C43 SING N N 52  
A1AZY C43 O5  DOUB N N 53  
A1AZY C26 C44 SING N N 54  
A1AZY C44 O6  DOUB N N 55  
A1AZY C44 N7  SING N N 56  
A1AZY N7  C45 SING N N 57  
A1AZY C45 C46 SING N N 58  
A1AZY C46 C47 SING N N 59  
A1AZY C47 C48 SING N N 60  
A1AZY C48 N8  SING N N 61  
A1AZY C48 C49 SING N N 62  
A1AZY C49 O7  DOUB N N 63  
A1AZY C49 O8  SING N N 64  
A1AZY O8  C50 SING N N 65  
A1AZY C50 C51 SING N N 66  
A1AZY C51 C52 SING N N 67  
A1AZY C51 C53 SING N N 68  
A1AZY C51 C54 SING N N 69  
A1AZY N1  C18 SING Y N 70  
A1AZY C19 C24 SING Y N 71  
A1AZY C29 C33 SING N N 72  
A1AZY N4  C43 SING N N 73  
A1AZY N7  N8  SING N N 74  
A1AZY C4  C8  SING Y N 75  
A1AZY C12 C54 SING N N 76  
A1AZY C13 C18 SING Y N 77  
A1AZY C36 C42 SING N N 78  
A1AZY C1  H1  SING N N 79  
A1AZY C1  H3  SING N N 80  
A1AZY C1  H2  SING N N 81  
A1AZY C10 H12 SING N N 82  
A1AZY C10 H11 SING N N 83  
A1AZY C10 H10 SING N N 84  
A1AZY C11 H13 SING N N 85  
A1AZY C11 H15 SING N N 86  
A1AZY C11 H14 SING N N 87  
A1AZY C14 H16 SING N N 88  
A1AZY C16 H17 SING N N 89  
A1AZY C17 H18 SING N N 90  
A1AZY C2  H5  SING N N 91  
A1AZY C2  H4  SING N N 92  
A1AZY C20 H19 SING N N 93  
A1AZY C22 H21 SING N N 94  
A1AZY C24 H22 SING N N 95  
A1AZY C25 H24 SING N N 96  
A1AZY C25 H23 SING N N 97  
A1AZY C26 H25 SING N N 98  
A1AZY C28 H27 SING N N 99  
A1AZY C29 H28 SING N N 100 
A1AZY C30 H30 SING N N 101 
A1AZY C30 H29 SING N N 102 
A1AZY C31 H32 SING N N 103 
A1AZY C31 H31 SING N N 104 
A1AZY C32 H33 SING N N 105 
A1AZY C32 H34 SING N N 106 
A1AZY C33 H35 SING N N 107 
A1AZY C33 H36 SING N N 108 
A1AZY C34 H38 SING N N 109 
A1AZY C34 H37 SING N N 110 
A1AZY C35 H40 SING N N 111 
A1AZY C35 H39 SING N N 112 
A1AZY C37 H41 SING N N 113 
A1AZY C37 H42 SING N N 114 
A1AZY C38 H43 SING N N 115 
A1AZY C38 H44 SING N N 116 
A1AZY C40 H45 SING N N 117 
A1AZY C41 H48 SING N N 118 
A1AZY C41 H46 SING N N 119 
A1AZY C41 H47 SING N N 120 
A1AZY C42 H52 SING N N 121 
A1AZY C42 H53 SING N N 122 
A1AZY C45 H54 SING N N 123 
A1AZY C45 H55 SING N N 124 
A1AZY C46 H57 SING N N 125 
A1AZY C46 H56 SING N N 126 
A1AZY C47 H58 SING N N 127 
A1AZY C47 H59 SING N N 128 
A1AZY C48 H60 SING N N 129 
A1AZY C5  H6  SING N N 130 
A1AZY C50 H62 SING N N 131 
A1AZY C50 H63 SING N N 132 
A1AZY C52 H65 SING N N 133 
A1AZY C52 H66 SING N N 134 
A1AZY C52 H64 SING N N 135 
A1AZY C53 H67 SING N N 136 
A1AZY C53 H69 SING N N 137 
A1AZY C53 H68 SING N N 138 
A1AZY C54 H70 SING N N 139 
A1AZY C54 H71 SING N N 140 
A1AZY C6  H7  SING N N 141 
A1AZY C7  H8  SING N N 142 
A1AZY C9  H9  SING N N 143 
A1AZY N3  H26 SING N N 144 
A1AZY N6  H51 SING N N 145 
A1AZY N6  H49 SING N N 146 
A1AZY N8  H61 SING N N 147 
A1AZY O2  H20 SING N N 148 
# 
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 
A1AZY SMILES           ACDLabs              12.01 "CC(N)C(=O)N1CCC2(C1)CCN(C2=O)C(C1CCCC1)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC"                                                                                                                                                                                                                                                                       
A1AZY InChI            InChI                1.06  "InChI=1S/C54H70N8O8/c1-7-60-44-17-16-36-28-40(44)41(47(60)39-14-10-20-56-45(39)33(3)69-6)29-53(4,5)31-70-51(67)42-15-11-21-62(58-42)50(66)43(26-34-24-37(36)27-38(63)25-34)57-48(64)46(35-12-8-9-13-35)61-23-19-54(52(61)68)18-22-59(30-54)49(65)32(2)55/h10,14,16-17,20,24-25,27-28,32-33,35,42-43,46,58,63H,7-9,11-13,15,18-19,21-23,26,29-31,55H2,1-6H3,(H,57,64)/t32?,33?,42?,43?,46?,54-/m0/s1" 
A1AZY InChIKey         InChI                1.06  VAPYVLGUTQAHDY-WPKFLYFUSA-N                                                                                                                                                                                                                                                                                                                                                                           
A1AZY 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](C6CCCC6)N7CC[C@]8(CCN(C8)C(=O)[C@@H](C)N)C7=O)c1c9cccnc9[C@H](C)OC"                                                                                                                                                                                                                                             
A1AZY SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH](C6CCCC6)N7CC[C]8(CCN(C8)C(=O)[CH](C)N)C7=O)c1c9cccnc9[CH](C)OC"                                                                                                                                                                                                                                                      
A1AZY 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](Cc6cc3cc(c6)O)NC(=O)[C@H](C7CCCC7)N8CC[C@@]9(C8=O)CCN(C9)C(=O)[C@@H](C)N)(C)C"                                                                                                                                                                                                                                              
A1AZY SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cc3cc(c6)O)NC(=O)C(C7CCCC7)N8CCC9(C8=O)CCN(C9)C(=O)C(C)N)(C)C"                                                                                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1AZY 
_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)-2-{(5S)-7-[(2R)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10S,14R,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]acetamide (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 
A1AZY "Create component" 2024-07-25 RCSB 
A1AZY "Initial release"  2025-07-23 RCSB 
# 
