data_A1L32
# 
_chem_comp.id                                    A1L32 
_chem_comp.name                                  "(2~{R},3~{R},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-11-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(4-pyridin-4-yl-1,2,3-triazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C58 H92 N6 O17" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         " KU-13, chemically modified azithromycin" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-27 
_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                        1145.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L32 
_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        9J1M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L32 N1  N1  N 0 1 N N N N N N 227.421 218.595 189.652 1.090   4.586  1.935  N1  A1L32 1   
A1L32 N3  N2  N 0 1 Y N N N N N 220.601 211.862 196.001 -9.021  -1.173 -1.039 N3  A1L32 2   
A1L32 C4  C1  C 0 1 N N N N N N 227.851 219.901 190.258 1.989   3.407  2.063  C4  A1L32 3   
A1L32 C5  C2  C 0 1 N N R N N N 226.633 220.566 190.970 1.867   2.829  3.464  C5  A1L32 4   
A1L32 C6  C3  C 0 1 N N N N N N 226.702 220.194 192.460 2.501   1.467  3.630  C6  A1L32 5   
A1L32 C7  C4  C 0 1 N N R N N N 225.529 219.165 192.860 3.839   1.222  2.944  C7  A1L32 6   
A1L32 C8  C5  C 0 1 N N N N N N 224.205 219.704 192.354 4.790   2.405  3.071  C8  A1L32 7   
A1L32 C10 C6  C 0 1 N N S N N N 226.896 218.447 194.861 4.914   0.722  0.686  C10 A1L32 8   
A1L32 C13 C7  C 0 1 N N N N N N 228.684 215.651 193.945 3.326   2.087  -2.143 C13 A1L32 9   
A1L32 C15 C8  C 0 1 N N N N N N 231.304 214.832 192.146 1.748   4.520  -4.160 C15 A1L32 10  
A1L32 C17 C9  C 0 1 N N N N N N 228.423 215.530 196.421 5.621   1.438  -2.804 C17 A1L32 11  
A1L32 C20 C10 C 0 1 N N S N N N 222.884 215.912 197.655 4.260   -4.028 -3.322 C20 A1L32 12  
A1L32 C21 C11 C 0 1 N N R N N N 224.196 215.829 198.440 5.466   -3.274 -3.873 C21 A1L32 13  
A1L32 C22 C12 C 0 1 N N N N N N 223.936 215.156 199.803 5.117   -2.505 -5.145 C22 A1L32 14  
A1L32 C24 C13 C 0 1 N N N N N N 225.887 217.237 199.380 7.679   -3.665 -4.736 C24 A1L32 15  
A1L32 C26 C14 C 0 1 N N N N N N 227.295 219.083 196.192 5.794   -0.424 1.195  C26 A1L32 16  
A1L32 C28 C15 C 0 1 N N R N N N 224.491 221.764 196.663 2.177   -2.412 2.655  C28 A1L32 17  
A1L32 C1  C16 C 0 1 N N R N N N 230.041 216.240 190.565 1.135   4.595  -1.740 C1  A1L32 18  
A1L32 C11 C17 C 0 1 N N S N N N 226.837 216.949 195.033 4.568   0.423  -0.783 C11 A1L32 19  
A1L32 C12 C18 C 0 1 N N R N N N 228.290 216.431 195.217 4.684   1.695  -1.620 C12 A1L32 20  
A1L32 C14 C19 C 0 1 N N R N N N 229.950 215.418 191.858 1.730   3.721  -2.854 C14 A1L32 21  
A1L32 C16 C20 C 0 1 N N N N N N 231.152 213.694 193.176 2.222   3.620  -5.302 C16 A1L32 22  
A1L32 C18 C21 C 0 1 N N R N N N 225.341 215.428 196.213 4.939   -1.409 -2.293 C18 A1L32 23  
A1L32 C19 C22 C 0 1 N N S N N N 223.231 216.474 196.252 3.273   -3.146 -2.574 C19 A1L32 24  
A1L32 C2  C23 C 0 1 N N R N N N 228.622 216.460 189.949 1.164   3.812  -0.426 C2  A1L32 25  
A1L32 C23 C24 C 0 1 N N N N N N 225.205 215.022 197.648 6.042   -2.332 -2.815 C23 A1L32 26  
A1L32 C25 C25 C 0 1 N N N N N N 222.021 216.762 195.431 2.291   -2.466 -3.527 C25 A1L32 27  
A1L32 C27 C26 C 0 1 N N S N N N 224.286 220.474 195.878 3.169   -1.246 2.641  C27 A1L32 28  
A1L32 C29 C27 C 0 1 N N S N N N 223.319 221.918 197.639 2.441   -3.281 3.888  C29 A1L32 29  
A1L32 C3  C28 C 0 1 N N R N N N 228.628 217.834 189.303 0.349   4.515  0.650  C3  A1L32 30  
A1L32 C30 C29 C 0 1 N N N N N N 222.017 221.867 196.897 3.896   -3.757 3.863  C30 A1L32 31  
A1L32 C31 C30 C 0 1 N N R N N N 221.952 220.662 195.995 4.822   -2.539 3.802  C31 A1L32 32  
A1L32 C32 C31 C 0 1 N N N N N N 220.697 220.707 195.119 6.276   -3.006 3.717  C32 A1L32 33  
A1L32 C33 C32 C 0 1 N N N N N N 223.358 224.333 197.654 1.965   -5.419 2.855  C33 A1L32 34  
A1L32 C34 C33 C 0 1 N N N N N N 222.369 223.116 199.436 1.464   -5.069 5.198  C34 A1L32 35  
A1L32 C35 C34 C 0 1 N N N N N N 226.754 222.059 190.819 2.348   3.810  4.530  C35 A1L32 36  
A1L32 C36 C35 C 0 1 N N N N N N 226.647 218.891 188.441 1.953   5.802  1.874  C36 A1L32 37  
A1L32 C37 C36 C 0 1 N N N N N N 228.780 217.715 187.792 -0.963  3.758  0.887  C37 A1L32 38  
A1L32 C38 C37 C 0 1 N N R N N N 227.507 214.381 189.209 0.919   1.546  0.338  C38 A1L32 39  
A1L32 C39 C38 C 0 1 N N R N N N 226.069 214.715 188.781 0.717   0.139  -0.229 C39 A1L32 40  
A1L32 C40 C39 C 0 1 N N R N N N 224.996 213.908 189.520 -0.758  -0.049 -0.597 C40 A1L32 41  
A1L32 C41 C40 C 0 1 N N S N N N 225.599 212.660 190.132 -1.619  0.206  0.645  C41 A1L32 42  
A1L32 C42 C41 C 0 1 N N N N N N 223.266 212.091 190.717 -3.540  -1.211 0.434  C42 A1L32 43  
A1L32 C43 C42 C 0 1 Y N N N N N 222.559 212.026 192.135 -4.995  -1.201 0.043  C43 A1L32 44  
A1L32 C44 C43 C 0 1 Y N N N N N 221.475 212.744 192.356 -5.359  -1.439 -1.270 C44 A1L32 45  
A1L32 C45 C44 C 0 1 Y N N N N N 220.783 212.686 193.740 -6.692  -1.430 -1.632 C45 A1L32 46  
A1L32 C46 C45 C 0 1 Y N N N N N 221.293 211.934 194.703 -7.667  -1.183 -0.675 C46 A1L32 47  
A1L32 C47 C46 C 0 1 Y N N N N N 220.664 210.754 196.726 -10.078 -0.943 -0.222 C47 A1L32 48  
A1L32 C48 C47 C 0 1 Y N N N N N 219.849 211.022 197.870 -11.196 -1.025 -0.994 C48 A1L32 49  
A1L32 C49 C48 C 0 1 Y N N N N N 219.561 210.078 199.041 -12.590 -0.841 -0.520 C49 A1L32 50  
A1L32 C50 C49 C 0 1 Y N N N N N 220.122 208.817 199.070 -13.669 -0.947 -1.403 C50 A1L32 51  
A1L32 C51 C50 C 0 1 Y N N N N N 219.857 207.969 200.130 -14.949 -0.769 -0.920 C51 A1L32 52  
A1L32 C52 C51 C 0 1 Y N N N N N 218.492 209.569 201.117 -14.172 -0.400 1.221  C52 A1L32 53  
A1L32 C53 C52 C 0 1 Y N N N N N 218.734 210.456 200.075 -12.861 -0.563 0.823  C53 A1L32 54  
A1L32 C54 C53 C 0 1 Y N N N N N 222.538 211.086 194.440 -7.299  -0.945 0.642  C54 A1L32 55  
A1L32 C55 C54 C 0 1 Y N N N N N 223.138 211.130 193.245 -5.965  -0.961 0.999  C55 A1L32 56  
A1L32 C56 C55 C 0 1 N N R N N N 226.747 213.033 191.088 -1.327  1.611  1.178  C56 A1L32 57  
A1L32 C57 C56 C 0 1 N N N N N N 227.543 211.779 191.430 -2.138  1.852  2.453  C57 A1L32 58  
A1L32 C58 C57 C 0 1 N N N N N N 230.687 217.599 190.898 1.983   5.864  -1.614 C58 A1L32 59  
A1L32 C9  C58 C 0 1 N N R N N N 225.521 219.023 194.400 3.624   0.814  1.491  C9  A1L32 60  
A1L32 N2  N3  N 0 1 N N N N N N 223.438 223.121 198.473 1.543   -4.444 3.870  N2  A1L32 61  
A1L32 N4  N4  N 0 1 Y N N N N N 219.060 208.351 201.116 -15.161 -0.503 0.354  N4  A1L32 62  
A1L32 N5  N5  N 0 1 Y N N N N N 219.344 212.401 197.676 -10.828 -1.298 -2.254 N5  A1L32 63  
A1L32 N6  N6  N 0 1 Y N N N N N 219.882 212.825 196.454 -9.546  -1.394 -2.321 N6  A1L32 64  
A1L32 O1  O1  O 0 1 N N N N N N 230.826 215.575 189.672 -0.208  4.941  -2.077 O1  A1L32 65  
A1L32 O10 O2  O 0 1 N N N N N N 225.684 221.720 197.373 0.843   -1.904 2.704  O10 A1L32 66  
A1L32 O11 O3  O 0 1 N N N N N N 225.769 217.919 192.262 4.448   0.108  3.642  O11 A1L32 67  
A1L32 O12 O4  O 0 1 N N N N N N 228.364 215.521 188.913 0.594   2.514  -0.662 O12 A1L32 68  
A1L32 O13 O5  O 0 1 N N N N N N 224.680 211.864 190.878 -3.001  0.105  0.297  O13 A1L32 69  
A1L32 O14 O6  O 0 1 N N N N N N 227.614 214.015 190.556 0.067   1.728  1.471  O14 A1L32 70  
A1L32 O15 O7  O 0 1 N N N N N N 228.464 212.064 192.453 -1.979  3.209  2.870  O15 A1L32 71  
A1L32 O16 O8  O 0 1 N N N N N N 224.059 213.557 188.532 -0.970  -1.385 -1.059 O16 A1L32 72  
A1L32 O17 O9  O 0 1 N N N N N N 225.840 216.084 188.954 1.524   -0.026 -1.397 O17 A1L32 73  
A1L32 O2  O10 O 0 1 N N N N N N 229.551 216.283 192.926 3.086   3.359  -2.489 O2  A1L32 74  
A1L32 O3  O11 O 0 1 N N N N N N 228.288 214.552 193.789 2.460   1.251  -2.257 O3  A1L32 75  
A1L32 O4  O12 O 0 1 N N N N N N 226.040 216.701 196.171 5.487   -0.556 -1.279 O4  A1L32 76  
A1L32 O5  O13 O 0 1 N N N N N N 224.095 215.553 195.611 3.899   -2.199 -1.727 O5  A1L32 77  
A1L32 O6  O14 O 0 1 N N N N N N 224.681 217.147 198.633 6.484   -4.240 -4.205 O6  A1L32 78  
A1L32 O7  O15 O 0 1 N N N N N N 221.988 216.754 198.287 4.718   -5.071 -2.449 O7  A1L32 79  
A1L32 O8  O16 O 0 1 N N N N N N 225.370 220.302 194.948 2.966   -0.462 1.463  O8  A1L32 80  
A1L32 O9  O17 O 0 1 N N N N N N 223.115 220.589 195.166 4.503   -1.757 2.649  O9  A1L32 81  
A1L32 H2  H2  H 0 1 N N N N N N 228.651 219.720 190.991 1.677   2.654  1.343  H2  A1L32 82  
A1L32 H3  H3  H 0 1 N N N N N N 228.223 220.568 189.467 2.997   3.742  1.852  H3  A1L32 83  
A1L32 H4  H4  H 0 1 N N N N N N 225.693 220.203 190.528 0.772   2.694  3.648  H4  A1L32 84  
A1L32 H5  H5  H 0 1 N N N N N N 227.676 219.726 192.668 2.629   1.266  4.708  H5  A1L32 85  
A1L32 H6  H6  H 0 1 N N N N N N 226.598 221.108 193.063 1.788   0.701  3.275  H6  A1L32 86  
A1L32 H7  H7  H 0 1 N N N N N N 224.006 220.682 192.817 4.913   2.660  4.124  H7  A1L32 87  
A1L32 H8  H8  H 0 1 N N N N N N 224.249 219.818 191.261 5.758   2.140  2.646  H8  A1L32 88  
A1L32 H9  H9  H 0 1 N N N N N N 223.399 219.003 192.617 4.379   3.260  2.535  H9  A1L32 89  
A1L32 H10 H10 H 0 1 N N N N N N 227.653 218.696 194.103 5.470   1.655  0.721  H10 A1L32 90  
A1L32 H11 H11 H 0 1 N N N N N N 231.738 214.433 191.217 0.744   4.885  -4.377 H11 A1L32 91  
A1L32 H12 H12 H 0 1 N N N N N N 231.964 215.612 192.553 2.428   5.366  -4.058 H12 A1L32 92  
A1L32 H13 H13 H 0 1 N N N N N N 228.142 216.085 197.328 5.800   2.372  -3.336 H13 A1L32 93  
A1L32 H14 H14 H 0 1 N N N N N N 227.759 214.661 196.303 6.569   1.041  -2.439 H14 A1L32 94  
A1L32 H15 H15 H 0 1 N N N N N N 229.464 215.187 196.509 5.163   0.717  -3.481 H15 A1L32 95  
A1L32 H16 H16 H 0 1 N N N N N N 222.468 214.900 197.540 3.736   -4.508 -4.163 H16 A1L32 96  
A1L32 H17 H17 H 0 1 N N N N N N 223.203 215.748 200.371 4.276   -1.840 -4.948 H17 A1L32 97  
A1L32 H18 H18 H 0 1 N N N N N N 223.542 214.142 199.642 5.978   -1.917 -5.462 H18 A1L32 98  
A1L32 H19 H19 H 0 1 N N N N N N 224.878 215.098 200.369 4.847   -3.209 -5.932 H19 A1L32 99  
A1L32 H20 H20 H 0 1 N N N N N N 226.182 218.292 199.476 7.445   -3.118 -5.649 H20 A1L32 100 
A1L32 H21 H21 H 0 1 N N N N N N 225.731 216.808 200.381 8.110   -2.982 -4.004 H21 A1L32 101 
A1L32 H22 H22 H 0 1 N N N N N N 226.682 216.680 198.862 8.394   -4.457 -4.960 H22 A1L32 102 
A1L32 H23 H23 H 0 1 N N N N N N 228.264 218.677 196.517 6.751   -0.407 0.674  H23 A1L32 103 
A1L32 H24 H24 H 0 1 N N N N N N 227.377 220.173 196.067 5.961   -0.306 2.265  H24 A1L32 104 
A1L32 H25 H25 H 0 1 N N N N N N 226.530 218.857 196.950 5.295   -1.375 1.008  H25 A1L32 105 
A1L32 H26 H26 H 0 1 N N N N N N 224.483 222.613 195.963 2.305   -3.011 1.753  H26 A1L32 106 
A1L32 H27 H27 H 0 1 N N N N N N 226.401 216.489 194.134 3.556   0.028  -0.841 H27 A1L32 107 
A1L32 H28 H28 H 0 1 N N N N N N 228.963 217.294 195.330 5.086   2.504  -1.013 H28 A1L32 108 
A1L32 H29 H29 H 0 1 N N N N N N 229.219 214.608 191.721 1.122   2.830  -2.982 H29 A1L32 109 
A1L32 H30 H30 H 0 1 N N N N N N 232.139 213.260 193.392 3.226   3.255  -5.085 H30 A1L32 110 
A1L32 H31 H31 H 0 1 N N N N N N 230.717 214.095 194.103 1.542   2.774  -5.404 H31 A1L32 111 
A1L32 H32 H32 H 0 1 N N N N N N 230.491 212.916 192.767 2.235   4.189  -6.232 H32 A1L32 112 
A1L32 H33 H33 H 0 1 N N N N N N 225.940 214.669 195.689 4.553   -0.788 -3.098 H33 A1L32 113 
A1L32 H34 H34 H 0 1 N N N N N N 223.770 217.421 196.405 2.669   -3.814 -1.921 H34 A1L32 114 
A1L32 H35 H35 H 0 1 N N N N N N 227.861 216.413 190.742 2.200   3.691  -0.113 H35 A1L32 115 
A1L32 H36 H36 H 0 1 N N N N N N 224.899 213.966 197.678 6.450   -2.915 -1.988 H36 A1L32 116 
A1L32 H37 H37 H 0 1 N N N N N N 226.187 215.133 198.130 6.838   -1.731 -3.257 H37 A1L32 117 
A1L32 H38 H38 H 0 1 N N N N N N 221.378 217.479 195.963 1.672   -3.222 -4.011 H38 A1L32 118 
A1L32 H39 H39 H 0 1 N N N N N N 222.327 217.190 194.465 1.656   -1.781 -2.967 H39 A1L32 119 
A1L32 H40 H40 H 0 1 N N N N N N 221.464 215.829 195.259 2.845   -1.911 -4.285 H40 A1L32 120 
A1L32 H41 H41 H 0 1 N N N N N N 224.246 219.627 196.579 3.012   -0.625 3.522  H41 A1L32 121 
A1L32 H42 H42 H 0 1 N N N N N N 223.346 221.046 198.309 2.262   -2.697 4.791  H42 A1L32 122 
A1L32 H43 H43 H 0 1 N N N N N N 229.504 218.380 189.685 0.113   5.535  0.344  H43 A1L32 123 
A1L32 H44 H44 H 0 1 N N N N N N 221.915 222.777 196.288 4.108   -4.330 4.766  H44 A1L32 124 
A1L32 H45 H45 H 0 1 N N N N N N 221.192 221.817 197.623 4.060   -4.384 2.987  H45 A1L32 125 
A1L32 H46 H46 H 0 1 N N N N N N 221.896 219.761 196.624 4.687   -1.934 4.699  H46 A1L32 126 
A1L32 H47 H47 H 0 1 N N N N N N 219.804 220.763 195.759 6.391   -3.682 2.869  H47 A1L32 127 
A1L32 H48 H48 H 0 1 N N N N N N 220.737 221.592 194.467 6.928   -2.143 3.585  H48 A1L32 128 
A1L32 H49 H49 H 0 1 N N N N N N 220.648 219.798 194.501 6.545   -3.527 4.636  H49 A1L32 129 
A1L32 H50 H50 H 0 1 N N N N N N 223.449 225.219 198.299 2.976   -5.761 3.077  H50 A1L32 130 
A1L32 H51 H51 H 0 1 N N N N N N 224.174 224.331 196.916 1.284   -6.270 2.863  H51 A1L32 131 
A1L32 H52 H52 H 0 1 N N N N N N 222.391 224.359 197.131 1.948   -4.949 1.872  H52 A1L32 132 
A1L32 H53 H53 H 0 1 N N N N N N 222.442 224.011 200.071 1.001   -4.374 5.899  H53 A1L32 133 
A1L32 H54 H54 H 0 1 N N N N N N 221.403 223.117 198.911 0.865   -5.977 5.137  H54 A1L32 134 
A1L32 H55 H55 H 0 1 N N N N N N 222.445 222.215 200.063 2.467   -5.318 5.543  H55 A1L32 135 
A1L32 H56 H56 H 0 1 N N N N N N 225.903 222.548 191.315 1.749   4.720  4.484  H56 A1L32 136 
A1L32 H57 H57 H 0 1 N N N N N N 227.693 222.399 191.281 2.243   3.356  5.516  H57 A1L32 137 
A1L32 H58 H58 H 0 1 N N N N N N 226.755 222.320 189.751 3.395   4.055  4.353  H58 A1L32 138 
A1L32 H59 H59 H 0 1 N N N N N N 225.746 219.461 188.711 2.566   5.767  0.974  H59 A1L32 139 
A1L32 H60 H60 H 0 1 N N N N N N 227.262 219.485 187.749 1.325   6.692  1.851  H60 A1L32 140 
A1L32 H61 H61 H 0 1 N N N N N N 226.353 217.949 187.954 2.598   5.835  2.752  H61 A1L32 141 
A1L32 H62 H62 H 0 1 N N N N N N 229.689 217.142 187.558 -1.695  4.431  1.334  H62 A1L32 142 
A1L32 H63 H63 H 0 1 N N N N N N 227.904 217.197 187.375 -1.345  3.386  -0.064 H63 A1L32 143 
A1L32 H64 H64 H 0 1 N N N N N N 228.856 218.720 187.351 -0.783  2.920  1.560  H64 A1L32 144 
A1L32 H65 H65 H 0 1 N N N N N N 227.839 213.537 188.587 1.958   1.671  0.641  H65 A1L32 145 
A1L32 H66 H66 H 0 1 N N N N N N 225.983 214.470 187.712 1.004   -0.600 0.519  H66 A1L32 146 
A1L32 H67 H67 H 0 1 N N N N N N 224.541 214.529 190.306 -1.031  0.657  -1.381 H67 A1L32 147 
A1L32 H68 H68 H 0 1 N N N N N N 226.024 212.054 189.319 -1.381  -0.532 1.411  H68 A1L32 148 
A1L32 H69 H69 H 0 1 N N N N N N 223.102 213.082 190.270 -3.444  -1.537 1.469  H69 A1L32 149 
A1L32 H70 H70 H 0 1 N N N N N N 222.842 211.318 190.060 -2.994  -1.896 -0.215 H70 A1L32 150 
A1L32 H71 H71 H 0 1 N N N N N N 221.071 213.370 191.574 -4.599  -1.630 -2.014 H71 A1L32 151 
A1L32 H72 H72 H 0 1 N N N N N N 219.885 213.259 193.920 -6.975  -1.615 -2.657 H72 A1L32 152 
A1L32 H73 H73 H 0 1 N N N N N N 221.210 209.849 196.502 -10.039 -0.736 0.837  H73 A1L32 153 
A1L32 H74 H74 H 0 1 N N N N N N 220.767 208.493 198.266 -13.502 -1.164 -2.448 H74 A1L32 154 
A1L32 H75 H75 H 0 1 N N N N N N 220.304 206.986 200.154 -15.788 -0.849 -1.595 H75 A1L32 155 
A1L32 H76 H76 H 0 1 N N N N N N 217.845 209.860 201.931 -14.391 -0.185 2.257  H76 A1L32 156 
A1L32 H77 H77 H 0 1 N N N N N N 218.277 211.434 200.076 -12.056 -0.478 1.538  H77 A1L32 157 
A1L32 H78 H78 H 0 1 N N N N N N 222.933 210.451 195.219 -8.056  -0.753 1.388  H78 A1L32 158 
A1L32 H79 H79 H 0 1 N N N N N N 224.024 210.540 193.060 -5.678  -0.780 2.024  H79 A1L32 159 
A1L32 H80 H80 H 0 1 N N N N N N 226.297 213.411 192.018 -1.604  2.350  0.427  H80 A1L32 160 
A1L32 H81 H81 H 0 1 N N N N N N 226.855 210.990 191.768 -3.191  1.653  2.257  H81 A1L32 161 
A1L32 H82 H82 H 0 1 N N N N N N 228.085 211.435 190.536 -1.783  1.186  3.240  H82 A1L32 162 
A1L32 H83 H83 H 0 1 N N N N N N 230.056 218.139 191.619 1.969   6.405  -2.560 H83 A1L32 163 
A1L32 H84 H84 H 0 1 N N N N N N 231.683 217.434 191.335 1.574   6.497  -0.827 H84 A1L32 164 
A1L32 H85 H85 H 0 1 N N N N N N 230.784 218.194 189.978 3.009   5.592  -1.367 H85 A1L32 165 
A1L32 H86 H86 H 0 1 N N N N N N 224.713 218.344 194.708 2.963   1.541  1.006  H86 A1L32 166 
A1L32 H88 H88 H 0 1 N N N N N N 231.689 215.441 190.046 -0.293  5.420  -2.912 H88 A1L32 167 
A1L32 H89 H89 H 0 1 N N N N N N 225.796 222.531 197.856 0.607   -1.344 1.952  H89 A1L32 168 
A1L32 H90 H90 H 0 1 N N N N N N 226.597 217.572 192.573 4.600   0.270  4.583  H90 A1L32 169 
A1L32 H91 H91 H 0 1 N N N N N N 228.286 212.927 192.808 -2.466  3.433  3.675  H91 A1L32 170 
A1L32 H92 H92 H 0 1 N N N N N N 223.359 213.050 188.925 -0.510  -1.593 -1.883 H92 A1L32 171 
A1L32 H93 H93 H 0 1 N N N N N N 224.952 216.293 188.690 2.475   0.037  -1.230 H93 A1L32 172 
A1L32 H94 H94 H 0 1 N N N N N N 221.778 216.406 199.146 4.007   -5.597 -2.058 H94 A1L32 173 
# 
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 
A1L32 C37 C3  SING N N 1   
A1L32 C36 N1  SING N N 2   
A1L32 O16 C40 SING N N 3   
A1L32 C39 O17 SING N N 4   
A1L32 C39 C38 SING N N 5   
A1L32 C39 C40 SING N N 6   
A1L32 O12 C38 SING N N 7   
A1L32 O12 C2  SING N N 8   
A1L32 C38 O14 SING N N 9   
A1L32 C3  N1  SING N N 10  
A1L32 C3  C2  SING N N 11  
A1L32 C40 C41 SING N N 12  
A1L32 N1  C4  SING N N 13  
A1L32 O1  C1  SING N N 14  
A1L32 C2  C1  SING N N 15  
A1L32 C41 O13 SING N N 16  
A1L32 C41 C56 SING N N 17  
A1L32 C4  C5  SING N N 18  
A1L32 O14 C56 SING N N 19  
A1L32 C1  C58 SING N N 20  
A1L32 C1  C14 SING N N 21  
A1L32 C42 O13 SING N N 22  
A1L32 C42 C43 SING N N 23  
A1L32 C35 C5  SING N N 24  
A1L32 C5  C6  SING N N 25  
A1L32 C56 C57 SING N N 26  
A1L32 C57 O15 SING N N 27  
A1L32 C14 C15 SING N N 28  
A1L32 C14 O2  SING N N 29  
A1L32 C43 C44 DOUB Y N 30  
A1L32 C43 C55 SING Y N 31  
A1L32 C15 C16 SING N N 32  
A1L32 O11 C7  SING N N 33  
A1L32 C8  C7  SING N N 34  
A1L32 C44 C45 SING Y N 35  
A1L32 C6  C7  SING N N 36  
A1L32 C7  C9  SING N N 37  
A1L32 O2  C13 SING N N 38  
A1L32 C55 C54 DOUB Y N 39  
A1L32 C45 C46 DOUB Y N 40  
A1L32 O3  C13 DOUB N N 41  
A1L32 C13 C12 SING N N 42  
A1L32 C9  C10 SING N N 43  
A1L32 C9  O8  SING N N 44  
A1L32 C54 C46 SING Y N 45  
A1L32 C46 N3  SING N N 46  
A1L32 C10 C11 SING N N 47  
A1L32 C10 C26 SING N N 48  
A1L32 O8  C27 SING N N 49  
A1L32 C11 C12 SING N N 50  
A1L32 C11 O4  SING N N 51  
A1L32 C32 C31 SING N N 52  
A1L32 O9  C27 SING N N 53  
A1L32 O9  C31 SING N N 54  
A1L32 C12 C17 SING N N 55  
A1L32 C25 C19 SING N N 56  
A1L32 O5  C18 SING N N 57  
A1L32 O5  C19 SING N N 58  
A1L32 C27 C28 SING N N 59  
A1L32 C31 C30 SING N N 60  
A1L32 N3  N6  SING Y N 61  
A1L32 N3  C47 SING Y N 62  
A1L32 O4  C18 SING N N 63  
A1L32 C18 C23 SING N N 64  
A1L32 C19 C20 SING N N 65  
A1L32 N6  N5  DOUB Y N 66  
A1L32 C28 O10 SING N N 67  
A1L32 C28 C29 SING N N 68  
A1L32 C47 C48 DOUB Y N 69  
A1L32 C30 C29 SING N N 70  
A1L32 C29 N2  SING N N 71  
A1L32 C23 C21 SING N N 72  
A1L32 C33 N2  SING N N 73  
A1L32 C20 O7  SING N N 74  
A1L32 C20 C21 SING N N 75  
A1L32 N5  C48 SING Y N 76  
A1L32 C48 C49 SING N N 77  
A1L32 C21 O6  SING N N 78  
A1L32 C21 C22 SING N N 79  
A1L32 N2  C34 SING N N 80  
A1L32 O6  C24 SING N N 81  
A1L32 C49 C50 DOUB Y N 82  
A1L32 C49 C53 SING Y N 83  
A1L32 C50 C51 SING Y N 84  
A1L32 C53 C52 DOUB Y N 85  
A1L32 C51 N4  DOUB Y N 86  
A1L32 N4  C52 SING Y N 87  
A1L32 C4  H2  SING N N 88  
A1L32 C4  H3  SING N N 89  
A1L32 C5  H4  SING N N 90  
A1L32 C6  H5  SING N N 91  
A1L32 C6  H6  SING N N 92  
A1L32 C8  H7  SING N N 93  
A1L32 C8  H8  SING N N 94  
A1L32 C8  H9  SING N N 95  
A1L32 C10 H10 SING N N 96  
A1L32 C15 H11 SING N N 97  
A1L32 C15 H12 SING N N 98  
A1L32 C17 H13 SING N N 99  
A1L32 C17 H14 SING N N 100 
A1L32 C17 H15 SING N N 101 
A1L32 C20 H16 SING N N 102 
A1L32 C22 H17 SING N N 103 
A1L32 C22 H18 SING N N 104 
A1L32 C22 H19 SING N N 105 
A1L32 C24 H20 SING N N 106 
A1L32 C24 H21 SING N N 107 
A1L32 C24 H22 SING N N 108 
A1L32 C26 H23 SING N N 109 
A1L32 C26 H24 SING N N 110 
A1L32 C26 H25 SING N N 111 
A1L32 C28 H26 SING N N 112 
A1L32 C11 H27 SING N N 113 
A1L32 C12 H28 SING N N 114 
A1L32 C14 H29 SING N N 115 
A1L32 C16 H30 SING N N 116 
A1L32 C16 H31 SING N N 117 
A1L32 C16 H32 SING N N 118 
A1L32 C18 H33 SING N N 119 
A1L32 C19 H34 SING N N 120 
A1L32 C2  H35 SING N N 121 
A1L32 C23 H36 SING N N 122 
A1L32 C23 H37 SING N N 123 
A1L32 C25 H38 SING N N 124 
A1L32 C25 H39 SING N N 125 
A1L32 C25 H40 SING N N 126 
A1L32 C27 H41 SING N N 127 
A1L32 C29 H42 SING N N 128 
A1L32 C3  H43 SING N N 129 
A1L32 C30 H44 SING N N 130 
A1L32 C30 H45 SING N N 131 
A1L32 C31 H46 SING N N 132 
A1L32 C32 H47 SING N N 133 
A1L32 C32 H48 SING N N 134 
A1L32 C32 H49 SING N N 135 
A1L32 C33 H50 SING N N 136 
A1L32 C33 H51 SING N N 137 
A1L32 C33 H52 SING N N 138 
A1L32 C34 H53 SING N N 139 
A1L32 C34 H54 SING N N 140 
A1L32 C34 H55 SING N N 141 
A1L32 C35 H56 SING N N 142 
A1L32 C35 H57 SING N N 143 
A1L32 C35 H58 SING N N 144 
A1L32 C36 H59 SING N N 145 
A1L32 C36 H60 SING N N 146 
A1L32 C36 H61 SING N N 147 
A1L32 C37 H62 SING N N 148 
A1L32 C37 H63 SING N N 149 
A1L32 C37 H64 SING N N 150 
A1L32 C38 H65 SING N N 151 
A1L32 C39 H66 SING N N 152 
A1L32 C40 H67 SING N N 153 
A1L32 C41 H68 SING N N 154 
A1L32 C42 H69 SING N N 155 
A1L32 C42 H70 SING N N 156 
A1L32 C44 H71 SING N N 157 
A1L32 C45 H72 SING N N 158 
A1L32 C47 H73 SING N N 159 
A1L32 C50 H74 SING N N 160 
A1L32 C51 H75 SING N N 161 
A1L32 C52 H76 SING N N 162 
A1L32 C53 H77 SING N N 163 
A1L32 C54 H78 SING N N 164 
A1L32 C55 H79 SING N N 165 
A1L32 C56 H80 SING N N 166 
A1L32 C57 H81 SING N N 167 
A1L32 C57 H82 SING N N 168 
A1L32 C58 H83 SING N N 169 
A1L32 C58 H84 SING N N 170 
A1L32 C58 H85 SING N N 171 
A1L32 C9  H86 SING N N 172 
A1L32 O1  H88 SING N N 173 
A1L32 O10 H89 SING N N 174 
A1L32 O11 H90 SING N N 175 
A1L32 O15 H91 SING N N 176 
A1L32 O16 H92 SING N N 177 
A1L32 O17 H93 SING N N 178 
A1L32 O7  H94 SING N N 179 
# 
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 
A1L32 InChI            InChI                1.06  "InChI=1S/C58H92N6O17/c1-15-43-58(10,72)52(81-55-47(68)46(67)49(42(29-65)77-55)74-30-37-16-18-39(19-17-37)64-28-40(60-61-64)38-20-22-59-23-21-38)35(6)63(13)27-31(2)25-56(8,71)51(80-54-45(66)41(62(11)12)24-32(3)75-54)33(4)48(34(5)53(70)78-43)79-44-26-57(9,73-14)50(69)36(7)76-44/h16-23,28,31-36,41-52,54-55,65-69,71-72H,15,24-27,29-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,41+,42-,43-,44+,45-,46-,47-,48+,49-,50+,51-,52-,54+,55-,56-,57-,58-/m1/s1" 
A1L32 InChIKey         InChI                1.06  NUWDGIXRDBXIRJ-VBLMKXDASA-N                                                                                                                                                                                                                                                                                                                                                                                                                                
A1L32 SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(cc5)n6cc(nn6)c7ccncc7)[C@H](O)[C@H]4O)[C@]1(C)O"                                                                                                                                                                                                       
A1L32 SMILES           CACTVS               3.385 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O[CH]4O[CH](CO)[CH](OCc5ccc(cc5)n6cc(nn6)c7ccncc7)[CH](O)[CH]4O)[C]1(C)O"                                                                                                                                                                                                                                       
A1L32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OCc5ccc(cc5)n6cc(nn6)c7ccncc7)O)O)(C)O"                                                                                                                                                                                             
A1L32 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)OC4C(C(C(C(O4)CO)OCc5ccc(cc5)n6cc(nn6)c7ccncc7)O)O)(C)O"                                                                                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L32 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{R},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-11-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(4-pyridin-4-yl-1,2,3-triazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L32 "Create component" 2024-08-27 PDBJ 
A1L32 "Initial release"  2025-03-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L32 
_pdbx_chem_comp_synonyms.name         " KU-13, chemically modified azithromycin" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
