data_A1LY0
# 
_chem_comp.id                                    A1LY0 
_chem_comp.name                                  SHD931 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H67 N9 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-11 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        990.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LY0 
_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        8YMB 
_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 
A1LY0 C9  C1  C 0 1 Y N N N N N -15.007 9.743  -68.657 8.415   -4.904 1.549  C9  A1LY0 1   
A1LY0 N6  N1  N 0 1 Y N N N N N -7.038  13.922 -80.968 -8.025  -3.938 -1.841 N6  A1LY0 2   
A1LY0 C8  C2  C 0 1 Y N N N N N -14.543 8.318  -72.220 6.670   -2.703 -0.945 C8  A1LY0 3   
A1LY0 O3  O1  O 0 1 N N N N N N -12.442 4.956  -73.369 5.501   0.695  0.175  O3  A1LY0 4   
A1LY0 N4  N2  N 0 1 N N N N N N -6.701  10.744 -76.626 -3.271  -3.695 -0.394 N4  A1LY0 5   
A1LY0 C7  C3  C 0 1 Y N N N N N -15.137 8.739  -71.007 7.617   -3.521 -0.363 C7  A1LY0 6   
A1LY0 N5  N3  N 0 1 Y N N N N N -7.327  14.665 -82.050 -9.305  -4.174 -1.844 N5  A1LY0 7   
A1LY0 N3  N4  N 0 1 Y N N N N N -15.760 10.843 -66.617 9.789   -5.701 3.125  N3  A1LY0 8   
A1LY0 C6  C4  C 0 1 Y N N N N N -14.409 9.299  -69.922 7.405   -4.026 0.920  C6  A1LY0 9   
A1LY0 C5  C5  C 0 1 Y N N N N N -13.015 9.386  -70.196 6.235   -3.699 1.608  C5  A1LY0 10  
A1LY0 C4  C6  C 0 1 Y N N N N N -12.418 8.964  -71.417 5.297   -2.879 1.015  C4  A1LY0 11  
A1LY0 C2  C7  C 0 1 N N S N N N -12.588 7.913  -73.866 4.463   -1.463 -0.911 C2  A1LY0 12  
A1LY0 N2  N5  N 0 1 N N N N N N -13.904 3.147  -75.276 6.059   3.023  -1.124 N2  A1LY0 13  
A1LY0 C3  C8  C 0 1 Y N N N N N -13.158 8.415  -72.486 5.515   -2.378 -0.255 C3  A1LY0 14  
A1LY0 O1  O2  O 0 1 N N N N N N -12.466 4.065  -76.651 3.981   2.624  -0.565 O1  A1LY0 15  
A1LY0 C10 C9  C 0 1 Y N N N N N -14.918 10.839 -67.814 8.900   -4.787 2.804  C10 A1LY0 16  
A1LY0 N7  N6  N 0 1 Y N N N N N -9.207  13.485 -81.628 -9.016  -2.419 -0.635 N7  A1LY0 17  
A1LY0 N8  N7  N 0 1 N N N N N N -8.455  10.864 -80.143 -6.437  -0.877 -0.527 N8  A1LY0 18  
A1LY0 N9  N8  N 0 1 N N N N N N -12.546 1.706  -78.171 3.313   4.789  0.655  N9  A1LY0 19  
A1LY0 C1  C10 C 0 1 N N N N N N -10.447 8.637  -76.628 1.579   -3.595 -1.282 C1  A1LY0 20  
A1LY0 O2  O3  O 0 1 N N N N N N -16.838 2.669  -75.056 8.870   3.436  -2.987 O2  A1LY0 21  
A1LY0 N1  N9  N 0 1 N N N N N N -13.447 6.787  -74.350 5.199   -0.430 -1.699 N1  A1LY0 22  
A1LY0 C12 C11 C 0 1 N N N N N N -12.954 3.043  -76.202 4.838   3.487  -0.604 C12 A1LY0 23  
A1LY0 C13 C12 C 0 1 N N N N N N -11.063 1.323  -76.089 5.550   5.590  0.422  C13 A1LY0 24  
A1LY0 C20 C13 C 0 1 N N N N N N -13.339 5.401  -74.075 5.646   0.640  -1.015 C20 A1LY0 25  
A1LY0 C21 C14 C 0 1 N N N N N N -9.981  2.109  -76.796 4.997   6.864  1.065  C21 A1LY0 26  
A1LY0 C22 C15 C 0 1 Y N N N N N -16.500 9.765  -66.543 10.087  -6.579 2.227  C22 A1LY0 27  
A1LY0 C23 C16 C 0 1 N N N N N N -13.997 12.023 -68.056 8.460   -3.704 3.754  C23 A1LY0 28  
A1LY0 C24 C17 C 0 1 N N N N N N -9.151  15.125 -83.622 -11.441 -3.370 -0.956 C24 A1LY0 29  
A1LY0 C11 C18 C 0 1 N N S N N N -12.509 1.666  -76.678 4.449   4.873  -0.291 C11 A1LY0 30  
A1LY0 C14 C19 C 0 1 N N N N N N -10.909 1.689  -74.599 6.649   5.959  -0.577 C14 A1LY0 31  
A1LY0 C15 C20 C 0 1 N N N N N N -10.789 -0.165 -76.298 6.132   4.682  1.507  C15 A1LY0 32  
A1LY0 C16 C21 C 0 1 N N S N N N -14.426 4.402  -74.737 6.245   1.751  -1.792 C16 A1LY0 33  
A1LY0 C17 C22 C 0 1 N N N N N N -15.393 3.974  -73.619 7.728   1.564  -1.844 C17 A1LY0 34  
A1LY0 C18 C23 C 0 1 N N R N N N -15.881 2.594  -74.039 8.448   2.862  -1.704 C18 A1LY0 35  
A1LY0 C19 C24 C 0 1 N N N N N N -14.596 1.992  -74.641 7.341   3.801  -1.077 C19 A1LY0 36  
A1LY0 C25 C25 C 0 1 N N N N N N -12.838 9.977  -80.757 -8.927  2.111  1.754  C25 A1LY0 37  
A1LY0 C26 C26 C 0 1 N N N N N N -14.389 12.554 -81.479 -11.435 0.962  2.694  C26 A1LY0 38  
A1LY0 C27 C27 C 0 1 Y N N N N N -10.195 8.675  -82.461 -5.996  1.628  1.529  C27 A1LY0 39  
A1LY0 C28 C28 C 0 1 Y N N N N N -10.137 7.331  -82.902 -5.356  2.822  1.629  C28 A1LY0 40  
A1LY0 C29 C29 C 0 1 Y N N N N N -9.339  6.360  -82.256 -5.308  3.708  0.630  C29 A1LY0 41  
A1LY0 C30 C30 C 0 1 Y N N N N N -8.608  6.812  -81.142 -5.951  3.391  -0.538 C30 A1LY0 42  
A1LY0 C31 C31 C 0 1 Y N N N N N -8.677  8.151  -80.715 -6.528  2.195  -0.775 C31 A1LY0 43  
A1LY0 C32 C32 C 0 1 N N N N N N -7.561  11.550 -77.224 -4.462  -3.699 -0.954 C32 A1LY0 44  
A1LY0 C33 C33 C 0 1 N N N N N N -7.128  12.299 -78.561 -5.660  -3.117 -0.106 C33 A1LY0 45  
A1LY0 C34 C34 C 0 1 Y N N N N N -9.464  9.144  -81.345 -6.544  1.234  0.269  C34 A1LY0 46  
A1LY0 C35 C35 C 0 1 Y N N N N N -12.167 11.300 -81.101 -9.406  0.731  1.330  C35 A1LY0 47  
A1LY0 C36 C36 C 0 1 Y N N N N N -12.900 12.420 -81.417 -10.492 0.245  1.750  C36 A1LY0 48  
A1LY0 C37 C37 C 0 1 Y N N N N N -8.617  14.412 -82.448 -9.904  -3.311 -1.089 C37 A1LY0 49  
A1LY0 C38 C38 C 0 1 Y N N N N N -8.167  13.210 -80.708 -7.842  -2.776 -1.067 C38 A1LY0 50  
A1LY0 C39 C39 C 0 1 N N S N N N -8.348  12.242 -79.602 -6.526  -2.193 -0.962 C39 A1LY0 51  
A1LY0 C40 C40 C 0 1 N N N N N N -9.513  10.551 -80.857 -7.231  -0.053 0.078  C40 A1LY0 52  
A1LY0 C41 C41 C 0 1 Y N N N N N -10.765 11.470 -81.128 -8.601  -0.209 0.485  C41 A1LY0 53  
A1LY0 C42 C42 C 0 1 Y N N N N N -10.464 12.830 -81.497 -9.394  -1.319 0.259  C42 A1LY0 54  
A1LY0 C43 C43 C 0 1 N N N N N N -12.471 9.026  -74.897 3.688   -2.366 -1.855 C43 A1LY0 55  
A1LY0 C44 C44 C 0 1 N N N N N N -11.996 8.556  -76.323 2.152   -2.220 -1.585 C44 A1LY0 56  
A1LY0 C45 C45 C 0 1 N N N N N N -10.266 4.102  -82.178 -3.283  4.860  0.591  C45 A1LY0 57  
A1LY0 C46 C46 C 0 1 N N N N N N -12.225 2.407  -82.675 -1.288  6.270  1.204  C46 A1LY0 58  
A1LY0 C47 C47 C 0 1 N N N N N N -12.163 2.158  -81.121 -0.321  5.497  0.302  C47 A1LY0 59  
A1LY0 C48 C48 C 0 1 N N N N N N -13.220 1.136  -80.541 0.877   5.138  1.037  C48 A1LY0 60  
A1LY0 C49 C49 C 0 1 N N N N N N -13.300 0.953  -78.977 2.067   5.124  0.107  C49 A1LY0 61  
A1LY0 C50 C50 C 0 1 N N N N N N -6.961  9.978  -75.417 -2.233  -4.265 -1.334 C50 A1LY0 62  
A1LY0 C51 C51 C 0 1 N N N N N N -7.916  8.695  -75.606 -0.863  -3.883 -0.708 C51 A1LY0 63  
A1LY0 C52 C52 C 0 1 N N N N N N -9.479  8.904  -75.402 0.144   -3.704 -1.866 C52 A1LY0 64  
A1LY0 C53 C53 C 0 1 N N N N N N -11.312 3.558  -83.238 -2.730  6.229  0.662  C53 A1LY0 65  
A1LY0 O4  O4  O 0 1 N N N N N N -9.285  5.034  -82.695 -4.708  4.913  0.716  O4  A1LY0 66  
A1LY0 O5  O5  O 0 1 N N N N N N -8.678  11.693 -76.739 -4.713  -4.054 -2.061 O5  A1LY0 67  
A1LY0 O6  O6  O 0 1 N N N N N N -14.053 0.115  -78.501 1.985   5.250  -1.098 O6  A1LY0 68  
A1LY0 S1  S1  S 0 1 Y N N N N N -16.234 8.663  -67.898 9.195   -6.293 0.797  S1  A1LY0 69  
A1LY0 S2  S2  S 0 1 Y N N N N N -11.929 13.767 -81.761 -10.833 -1.342 1.155  S2  A1LY0 70  
A1LY0 H8  H1  H 0 1 N N N N N N -15.182 7.900  -72.984 6.833   -2.311 -1.938 H8  A1LY0 71  
A1LY0 H30 H2  H 0 1 N N N N N N -5.795  10.653 -77.040 -3.039  -3.369 0.430  H30 A1LY0 72  
A1LY0 H7  H3  H 0 1 N N N N N N -16.206 8.628  -70.899 8.519   -3.770 -0.901 H7  A1LY0 73  
A1LY0 H6  H4  H 0 1 N N N N N N -12.372 9.797  -69.432 6.065   -4.086 2.601  H6  A1LY0 74  
A1LY0 H5  H5  H 0 1 N N N N N N -11.349 9.069  -71.531 4.391   -2.626 1.546  H5  A1LY0 75  
A1LY0 H4  H6  H 0 1 N N N N N N -11.578 7.519  -73.678 3.826   -1.005 -0.164 H4  A1LY0 76  
A1LY0 H47 H7  H 0 1 N N N N N N -11.941 2.367  -78.615 3.447   4.589  1.522  H47 A1LY0 77  
A1LY0 H2  H8  H 0 1 N N N N N N -10.149 7.681  -77.082 2.177   -4.322 -1.860 H2  A1LY0 78  
A1LY0 H1  H9  H 0 1 N N N N N N -10.295 9.450  -77.353 1.558   -3.860 -0.240 H1  A1LY0 79  
A1LY0 H22 H10 H 0 1 N N N N N N -17.119 1.793  -75.292 9.339   4.278  -2.906 H22 A1LY0 80  
A1LY0 H3  H11 H 0 1 N N N N N N -14.202 7.049  -74.951 5.302   -0.535 -2.672 H3  A1LY0 81  
A1LY0 H24 H12 H 0 1 N N N N N N -9.001  1.851  -76.369 4.583   7.511  0.292  H24 A1LY0 82  
A1LY0 H25 H13 H 0 1 N N N N N N -9.990  1.862  -77.868 4.215   6.601  1.776  H25 A1LY0 83  
A1LY0 H23 H14 H 0 1 N N N N N N -10.166 3.186  -76.666 5.800   7.386  1.584  H23 A1LY0 84  
A1LY0 H26 H15 H 0 1 N N N N N N -17.197 9.571  -65.741 10.799  -7.380 2.360  H26 A1LY0 85  
A1LY0 H29 H16 H 0 1 N N N N N N -14.112 12.751 -67.239 7.655   -4.079 4.386  H29 A1LY0 86  
A1LY0 H27 H17 H 0 1 N N N N N N -12.954 11.675 -68.092 9.302   -3.403 4.378  H27 A1LY0 87  
A1LY0 H28 H18 H 0 1 N N N N N N -14.258 12.501 -69.012 8.104   -2.844 3.185  H28 A1LY0 88  
A1LY0 H32 H19 H 0 1 N N N N N N -8.379  15.797 -84.026 -11.709 -4.019 -0.122 H32 A1LY0 89  
A1LY0 H31 H20 H 0 1 N N N N N N -9.442  14.396 -84.392 -11.828 -2.367 -0.774 H31 A1LY0 90  
A1LY0 H33 H21 H 0 1 N N N N N N -10.031 15.715 -83.324 -11.871 -3.764 -1.876 H33 A1LY0 91  
A1LY0 H9  H22 H 0 1 N N N N N N -13.219 0.910  -76.312 4.211   5.364  -1.203 H9  A1LY0 92  
A1LY0 H11 H23 H 0 1 N N N N N N -9.896  1.428  -74.260 7.467   5.243  -0.498 H11 A1LY0 93  
A1LY0 H12 H24 H 0 1 N N N N N N -11.073 2.769  -74.468 6.243   5.936  -1.589 H12 A1LY0 94  
A1LY0 H10 H25 H 0 1 N N N N N N -11.649 1.131  -74.006 7.020   6.960  -0.356 H10 A1LY0 95  
A1LY0 H14 H26 H 0 1 N N N N N N -9.796  -0.415 -75.897 6.935   5.205  2.027  H14 A1LY0 96  
A1LY0 H13 H27 H 0 1 N N N N N N -11.555 -0.756 -75.775 5.349   4.419  2.219  H13 A1LY0 97  
A1LY0 H15 H28 H 0 1 N N N N N N -10.819 -0.396 -77.373 6.526   3.775  1.049  H15 A1LY0 98  
A1LY0 H16 H29 H 0 1 N N N N N N -14.981 4.953  -75.511 5.815   1.811  -2.794 H16 A1LY0 99  
A1LY0 H18 H30 H 0 1 N N N N N N -14.871 3.923  -72.652 8.059   0.876  -1.048 H18 A1LY0 100 
A1LY0 H17 H31 H 0 1 N N N N N N -16.235 4.677  -73.544 8.096   1.101  -2.798 H17 A1LY0 101 
A1LY0 H19 H32 H 0 1 N N N N N N -16.218 2.010  -73.170 9.285   2.817  -0.987 H19 A1LY0 102 
A1LY0 H20 H33 H 0 1 N N N N N N -14.840 1.225  -75.391 7.260   4.779  -1.706 H20 A1LY0 103 
A1LY0 H21 H34 H 0 1 N N N N N N -13.969 1.548  -73.854 7.601   4.047  -0.025 H21 A1LY0 104 
A1LY0 H35 H35 H 0 1 N N N N N N -12.984 9.389  -81.675 -8.317  2.023  2.654  H35 A1LY0 105 
A1LY0 H34 H36 H 0 1 N N N N N N -12.201 9.414  -80.059 -8.332  2.552  0.954  H34 A1LY0 106 
A1LY0 H36 H37 H 0 1 N N N N N N -13.814 10.172 -80.288 -9.788  2.747  1.960  H36 A1LY0 107 
A1LY0 H38 H38 H 0 1 N N N N N N -14.654 13.584 -81.760 -12.154 1.543  2.117  H38 A1LY0 108 
A1LY0 H39 H39 H 0 1 N N N N N N -14.789 11.856 -82.229 -11.964 0.230  3.303  H39 A1LY0 109 
A1LY0 H37 H40 H 0 1 N N N N N N -14.819 12.320 -80.494 -10.864 1.628  3.340  H37 A1LY0 110 
A1LY0 H40 H41 H 0 1 N N N N N N -10.823 9.370  -82.999 -6.055  0.869  2.303  H40 A1LY0 111 
A1LY0 H41 H42 H 0 1 N N N N N N -10.722 7.038  -83.761 -4.947  3.056  2.624  H41 A1LY0 112 
A1LY0 H42 H43 H 0 1 N N N N N N -7.981  6.117  -80.603 -5.884  4.079  -1.362 H42 A1LY0 113 
A1LY0 H43 H44 H 0 1 N N N N N N -8.093  8.439  -79.853 -7.005  1.851  -1.702 H43 A1LY0 114 
A1LY0 H45 H45 H 0 1 N N N N N N -6.883  13.347 -78.335 -6.291  -3.946 0.294  H45 A1LY0 115 
A1LY0 H44 H46 H 0 1 N N N N N N -6.248  11.802 -78.995 -5.185  -2.470 0.736  H44 A1LY0 116 
A1LY0 H46 H47 H 0 1 N N N N N N -9.269  12.487 -79.052 -5.977  -2.231 -1.963 H46 A1LY0 117 
A1LY0 H48 H48 H 0 1 N N N N N N -13.458 9.499  -75.004 3.836   -2.012 -2.962 H48 A1LY0 118 
A1LY0 H49 H49 H 0 1 N N N N N N -11.748 9.766  -74.522 3.916   -3.359 -1.803 H49 A1LY0 119 
A1LY0 H50 H50 H 0 1 N N N N N N -12.513 9.179  -77.067 1.673   -1.754 -2.429 H50 A1LY0 120 
A1LY0 H51 H51 H 0 1 N N N N N N -12.304 7.507  -76.446 2.065   -1.645 -0.657 H51 A1LY0 121 
A1LY0 H52 H52 H 0 1 N N N N N N -9.727  3.239  -81.760 -2.983  4.365  -0.324 H52 A1LY0 122 
A1LY0 H53 H53 H 0 1 N N N N N N -10.826 4.608  -81.378 -2.882  4.297  1.390  H53 A1LY0 123 
A1LY0 H55 H54 H 0 1 N N N N N N -11.931 1.472  -83.175 -1.361  5.715  2.194  H55 A1LY0 124 
A1LY0 H54 H55 H 0 1 N N N N N N -13.266 2.650  -82.933 -0.988  7.316  1.411  H54 A1LY0 125 
A1LY0 H56 H56 H 0 1 N N N N N N -11.159 1.777  -80.881 -0.880  4.623  -0.122 H56 A1LY0 126 
A1LY0 H57 H57 H 0 1 N N N N N N -12.318 3.124  -80.619 -0.078  6.145  -0.554 H57 A1LY0 127 
A1LY0 H59 H58 H 0 1 N N N N N N -14.213 1.465  -80.882 1.177   5.951  1.836  H59 A1LY0 128 
A1LY0 H58 H59 H 0 1 N N N N N N -12.992 0.151  -80.973 0.794   4.234  1.503  H58 A1LY0 129 
A1LY0 H60 H60 H 0 1 N N N N N N -5.996  9.628  -75.023 -2.252  -5.350 -1.327 H60 A1LY0 130 
A1LY0 H61 H61 H 0 1 N N N N N N -7.434  10.649 -74.685 -2.311  -3.808 -2.248 H61 A1LY0 131 
A1LY0 H62 H62 H 0 1 N N N N N N -7.765  8.320  -76.629 -0.901  -2.934 -0.148 H62 A1LY0 132 
A1LY0 H63 H63 H 0 1 N N N N N N -7.589  7.932  -74.884 -0.433  -4.684 -0.117 H63 A1LY0 133 
A1LY0 H64 H64 H 0 1 N N N N N N -9.629  9.949  -75.092 -0.081  -2.745 -2.381 H64 A1LY0 134 
A1LY0 H65 H65 H 0 1 N N N N N N -9.792  8.232  -74.589 0.102   -4.474 -2.619 H65 A1LY0 135 
A1LY0 H67 H66 H 0 1 N N N N N N -11.956 4.392  -83.553 -2.733  6.696  -0.306 H67 A1LY0 136 
A1LY0 H66 H67 H 0 1 N N N N N N -10.760 3.172  -84.108 -3.385  6.905  1.250  H66 A1LY0 137 
# 
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 
A1LY0 C1  C44 SING N N 1   
A1LY0 C1  C52 SING N N 2   
A1LY0 N1  C2  SING N N 3   
A1LY0 N1  C20 SING N N 4   
A1LY0 C2  C3  SING N N 5   
A1LY0 C2  C43 SING N N 6   
A1LY0 C3  C4  DOUB Y N 7   
A1LY0 C3  C8  SING Y N 8   
A1LY0 C4  C5  SING Y N 9   
A1LY0 C5  C6  DOUB Y N 10  
A1LY0 C6  C7  SING Y N 11  
A1LY0 C6  C9  SING N N 12  
A1LY0 C7  C8  DOUB Y N 13  
A1LY0 C9  C10 DOUB Y N 14  
A1LY0 C9  S1  SING Y N 15  
A1LY0 C10 N3  SING Y N 16  
A1LY0 C10 C23 SING N N 17  
A1LY0 C11 C12 SING N N 18  
A1LY0 C11 C13 SING N N 19  
A1LY0 C11 N9  SING N N 20  
A1LY0 C12 N2  SING N N 21  
A1LY0 C12 O1  DOUB N N 22  
A1LY0 C13 C14 SING N N 23  
A1LY0 C13 C15 SING N N 24  
A1LY0 C13 C21 SING N N 25  
A1LY0 N2  C16 SING N N 26  
A1LY0 N2  C19 SING N N 27  
A1LY0 C16 C17 SING N N 28  
A1LY0 C16 C20 SING N N 29  
A1LY0 C17 C18 SING N N 30  
A1LY0 C18 C19 SING N N 31  
A1LY0 C18 O2  SING N N 32  
A1LY0 C20 O3  DOUB N N 33  
A1LY0 N3  C22 DOUB Y N 34  
A1LY0 C22 S1  SING Y N 35  
A1LY0 N4  C32 SING N N 36  
A1LY0 N4  C50 SING N N 37  
A1LY0 O4  C29 SING N N 38  
A1LY0 O4  C45 SING N N 39  
A1LY0 C24 C37 SING N N 40  
A1LY0 C25 C35 SING N N 41  
A1LY0 C26 C36 SING N N 42  
A1LY0 C27 C28 DOUB Y N 43  
A1LY0 C27 C34 SING Y N 44  
A1LY0 C28 C29 SING Y N 45  
A1LY0 C29 C30 DOUB Y N 46  
A1LY0 C30 C31 SING Y N 47  
A1LY0 C31 C34 DOUB Y N 48  
A1LY0 O5  C32 DOUB N N 49  
A1LY0 C32 C33 SING N N 50  
A1LY0 C33 C39 SING N N 51  
A1LY0 C34 C40 SING N N 52  
A1LY0 C35 C36 DOUB Y N 53  
A1LY0 C35 C41 SING Y N 54  
A1LY0 C36 S2  SING Y N 55  
A1LY0 S2  C42 SING Y N 56  
A1LY0 C37 N5  DOUB Y N 57  
A1LY0 C37 N7  SING Y N 58  
A1LY0 N5  N6  SING Y N 59  
A1LY0 N6  C38 DOUB Y N 60  
A1LY0 N7  C38 SING Y N 61  
A1LY0 N7  C42 SING N N 62  
A1LY0 C38 C39 SING N N 63  
A1LY0 C39 N8  SING N N 64  
A1LY0 N8  C40 DOUB N N 65  
A1LY0 C40 C41 SING N N 66  
A1LY0 C41 C42 DOUB Y N 67  
A1LY0 N9  C49 SING N N 68  
A1LY0 C43 C44 SING N N 69  
A1LY0 C45 C53 SING N N 70  
A1LY0 C46 C47 SING N N 71  
A1LY0 C46 C53 SING N N 72  
A1LY0 C47 C48 SING N N 73  
A1LY0 C48 C49 SING N N 74  
A1LY0 C49 O6  DOUB N N 75  
A1LY0 C50 C51 SING N N 76  
A1LY0 C51 C52 SING N N 77  
A1LY0 C8  H8  SING N N 78  
A1LY0 N4  H30 SING N N 79  
A1LY0 C7  H7  SING N N 80  
A1LY0 C5  H6  SING N N 81  
A1LY0 C4  H5  SING N N 82  
A1LY0 C2  H4  SING N N 83  
A1LY0 N9  H47 SING N N 84  
A1LY0 C1  H2  SING N N 85  
A1LY0 C1  H1  SING N N 86  
A1LY0 O2  H22 SING N N 87  
A1LY0 N1  H3  SING N N 88  
A1LY0 C21 H24 SING N N 89  
A1LY0 C21 H25 SING N N 90  
A1LY0 C21 H23 SING N N 91  
A1LY0 C22 H26 SING N N 92  
A1LY0 C23 H29 SING N N 93  
A1LY0 C23 H27 SING N N 94  
A1LY0 C23 H28 SING N N 95  
A1LY0 C24 H32 SING N N 96  
A1LY0 C24 H31 SING N N 97  
A1LY0 C24 H33 SING N N 98  
A1LY0 C11 H9  SING N N 99  
A1LY0 C14 H11 SING N N 100 
A1LY0 C14 H12 SING N N 101 
A1LY0 C14 H10 SING N N 102 
A1LY0 C15 H14 SING N N 103 
A1LY0 C15 H13 SING N N 104 
A1LY0 C15 H15 SING N N 105 
A1LY0 C16 H16 SING N N 106 
A1LY0 C17 H18 SING N N 107 
A1LY0 C17 H17 SING N N 108 
A1LY0 C18 H19 SING N N 109 
A1LY0 C19 H20 SING N N 110 
A1LY0 C19 H21 SING N N 111 
A1LY0 C25 H35 SING N N 112 
A1LY0 C25 H34 SING N N 113 
A1LY0 C25 H36 SING N N 114 
A1LY0 C26 H38 SING N N 115 
A1LY0 C26 H39 SING N N 116 
A1LY0 C26 H37 SING N N 117 
A1LY0 C27 H40 SING N N 118 
A1LY0 C28 H41 SING N N 119 
A1LY0 C30 H42 SING N N 120 
A1LY0 C31 H43 SING N N 121 
A1LY0 C33 H45 SING N N 122 
A1LY0 C33 H44 SING N N 123 
A1LY0 C39 H46 SING N N 124 
A1LY0 C43 H48 SING N N 125 
A1LY0 C43 H49 SING N N 126 
A1LY0 C44 H50 SING N N 127 
A1LY0 C44 H51 SING N N 128 
A1LY0 C45 H52 SING N N 129 
A1LY0 C45 H53 SING N N 130 
A1LY0 C46 H55 SING N N 131 
A1LY0 C46 H54 SING N N 132 
A1LY0 C47 H56 SING N N 133 
A1LY0 C47 H57 SING N N 134 
A1LY0 C48 H59 SING N N 135 
A1LY0 C48 H58 SING N N 136 
A1LY0 C50 H60 SING N N 137 
A1LY0 C50 H61 SING N N 138 
A1LY0 C51 H62 SING N N 139 
A1LY0 C51 H63 SING N N 140 
A1LY0 C52 H64 SING N N 141 
A1LY0 C52 H65 SING N N 142 
A1LY0 C53 H67 SING N N 143 
A1LY0 C53 H66 SING N N 144 
# 
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 
A1LY0 InChI            InChI                1.06  "InChI=1S/C53H67N9O6S2/c1-31-33(3)70-52-45(31)46-36-21-23-39(24-22-36)68-26-14-10-12-16-43(64)58-48(53(5,6)7)51(67)61-29-38(63)27-42(61)50(66)57-40(35-17-19-37(20-18-35)47-32(2)55-30-69-47)15-11-8-9-13-25-54-44(65)28-41(56-46)49-60-59-34(4)62(49)52/h17-24,30,38,40-42,48,63H,8-16,25-29H2,1-7H3,(H,54,65)(H,57,66)(H,58,64)/t38-,40+,41+,42+,48-/m1/s1" 
A1LY0 InChIKey         InChI                1.06  YABHYBSKVQYRGI-SVRJHHFNSA-N                                                                                                                                                                                                                                                                                                                                   
A1LY0 SMILES_CANONICAL CACTVS               3.385 "Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C"                                                                                                                                                                                                               
A1LY0 SMILES           CACTVS               3.385 "Cc1sc2n3c(C)nnc3[CH]4CC(=O)NCCCCCC[CH](NC(=O)[CH]5C[CH](O)CN5C(=O)[CH](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C"                                                                                                                                                                                                                        
A1LY0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C"                                                                                                                                                                                                             
A1LY0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C3=NC(CC(=O)NCCCCCCC(NC(=O)C4CC(CN4C(=O)C(NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C"                                                                                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LY0 "Create component"   2024-03-11 PDBJ 
A1LY0 "Modify coordinates" 2024-03-22 PDBJ 
A1LY0 "Initial release"    2025-02-12 RCSB 
# 
