data_A1LVV
# 
_chem_comp.id                                    A1LVV 
_chem_comp.name                                  LL-D49194alpha1 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H66 O22" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        995.024 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVV 
_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        8XC7 
_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 
A1LVV C14 C1  C 0 1 N N N N N N 16.145 141.882 48.259 11.754  3.221  1.334  C14 A1LVV 1   
A1LVV C11 C2  C 0 1 N N R N N N 14.309 144.083 50.097 8.226   3.266  0.511  C11 A1LVV 2   
A1LVV C7  C3  C 0 1 N N N N N N 13.954 141.825 55.484 7.538   -1.284 0.487  C7  A1LVV 3   
A1LVV C9  C4  C 0 1 N N R N N N 14.562 142.816 52.376 8.199   1.365  -1.101 C9  A1LVV 4   
A1LVV C10 C5  C 0 1 N N N N N N 13.652 143.558 51.384 8.213   2.890  -0.974 C10 A1LVV 5   
A1LVV C12 C6  C 0 1 N N N N N N 13.477 143.662 48.895 8.298   4.787  0.655  C12 A1LVV 6   
A1LVV C13 C7  C 0 1 N N R N N N 15.752 143.580 49.920 9.453   2.626  1.168  C13 A1LVV 7   
A1LVV C3  C8  C 0 1 Y N N N N N 13.058 144.140 55.421 5.371   -0.884 -0.698 C3  A1LVV 8   
A1LVV C15 C9  C 0 1 N N N N N N 15.080 141.226 47.449 13.045  3.757  0.770  C15 A1LVV 9   
A1LVV C17 C10 C 0 1 N N N N N N 17.994 143.388 51.038 10.639  0.464  1.572  C17 A1LVV 10  
A1LVV C20 C11 C 0 1 Y N N N N N 12.125 147.681 57.655 1.237   -1.719 -0.860 C20 A1LVV 11  
A1LVV C24 C12 C 0 1 N N R N N N 11.594 151.193 59.203 -2.383  -1.490 0.284  C24 A1LVV 12  
A1LVV C26 C13 C 0 1 N N N N N N 9.579  154.005 58.739 -4.678  -1.989 3.090  C26 A1LVV 13  
A1LVV C28 C14 C 0 1 N N N N N N 14.214 155.089 59.952 -5.933  1.597  0.467  C28 A1LVV 14  
A1LVV C16 C15 C 0 1 N N S N N N 16.535 143.772 51.213 9.393   1.111  0.963  C16 A1LVV 15  
A1LVV C18 C16 C 0 1 Y N N N N N 13.676 145.674 57.221 3.499   -2.352 -0.157 C18 A1LVV 16  
A1LVV C23 C17 C 0 1 N N S N N N 11.118 149.120 59.748 -1.417  -2.553 -1.402 C23 A1LVV 17  
A1LVV C25 C18 C 0 1 N N R N N N 11.427 152.713 59.276 -3.530  -1.062 1.201  C25 A1LVV 18  
A1LVV C27 C19 C 0 1 N N S N N N 13.054 154.175 60.342 -5.462  0.357  1.231  C27 A1LVV 19  
A1LVV C29 C20 C 0 1 N N R N N N 14.239 156.325 60.849 -6.640  1.157  -0.819 C29 A1LVV 20  
A1LVV O10 O1  O 0 1 N N N N N N 13.072 148.112 58.561 0.757   -2.853 -0.309 O10 A1LVV 21  
A1LVV O21 O2  O 0 1 N N N N N N 10.881 150.682 58.071 -1.730  -0.406 -0.429 O21 A1LVV 22  
A1LVV O22 O3  O 0 1 N N N N N N 13.749 151.115 60.329 -1.751  -3.143 1.996  O22 A1LVV 23  
A1LVV C1  C21 C 0 1 N N N N N N 11.295 145.374 52.966 5.426   1.041  -3.252 C1  A1LVV 24  
A1LVV O1  O4  O 0 1 N N N N N N 11.070 144.537 54.103 5.023   1.121  -1.883 O1  A1LVV 25  
A1LVV O2  O5  O 0 1 N N N N N N 15.845 143.991 57.751 5.347   -3.897 1.259  O2  A1LVV 26  
A1LVV O3  O6  O 0 1 N N N N N N 15.631 141.298 57.108 7.660   -3.268 -0.904 O3  A1LVV 27  
A1LVV O4  O7  O 0 1 N N N N N N 14.342 143.381 53.660 7.009   0.848  -0.501 O4  A1LVV 28  
A1LVV O5  O8  O 0 1 N N N N N N 14.346 145.510 50.175 7.038   2.780  1.138  O5  A1LVV 29  
A1LVV O7  O9  O 0 1 N N N N N N 17.288 142.168 47.904 11.702  2.859  2.486  O7  A1LVV 30  
A1LVV O8  O10 O 0 1 N N N N N N 15.970 143.052 52.303 9.342   0.823  -0.435 O8  A1LVV 31  
A1LVV O9  O11 O 0 1 N N N N N N 14.436 146.131 58.253 3.023   -3.489 0.407  O9  A1LVV 32  
A1LVV O11 O12 O 0 1 N N N N N N 13.382 148.633 60.673 -0.870  -4.481 -0.006 O11 A1LVV 33  
A1LVV O12 O13 O 0 1 N N N N N N 10.969 150.455 60.298 -2.755  -2.415 -0.792 O12 A1LVV 34  
A1LVV O13 O14 O 0 1 N N N N N N 10.583 153.133 58.218 -4.124  -2.219 1.793  O13 A1LVV 35  
A1LVV O14 O15 O 0 1 N N N N N N 12.601 153.485 59.174 -4.513  -0.359 0.438  O14 A1LVV 36  
A1LVV O15 O16 O 0 1 N N N N N N 13.522 157.382 60.207 -5.713  0.471  -1.662 O15 A1LVV 37  
A1LVV O16 O17 O 0 1 N N N N N N 14.205 154.886 62.840 -8.756  0.930  0.331  O16 A1LVV 38  
A1LVV O17 O18 O 0 1 N N N N N N 15.808 152.698 63.848 -9.698  3.037  1.428  O17 A1LVV 39  
A1LVV O18 O19 O 0 1 N N N N N N 17.574 154.317 66.583 -12.914 2.380  -0.204 O18 A1LVV 40  
A1LVV C19 C22 C 0 1 Y N N N N N 12.489 146.516 56.908 2.623   -1.455 -0.795 C19 A1LVV 41  
A1LVV O19 O20 O 0 1 N N N N N N 16.233 155.370 63.401 -10.656 0.848  -1.021 O19 A1LVV 42  
A1LVV O20 O21 O 0 1 N N N N N N 11.894 154.947 60.669 -6.583  -0.485 1.508  O20 A1LVV 43  
A1LVV C21 C23 C 0 1 N N R N N N 12.670 149.054 59.541 -0.623  -3.084 -0.180 C21 A1LVV 44  
A1LVV C22 C24 C 0 1 N N N N N N 12.914 147.447 61.325 -0.300  -5.303 -1.027 C22 A1LVV 45  
A1LVV O29 O22 O 0 1 N N N N N N 15.731 142.203 49.536 10.661  3.152  0.559  O29 A1LVV 46  
A1LVV C30 C25 C 0 1 N N N N N N 15.667 156.776 61.109 -7.184  2.386  -1.550 C30 A1LVV 47  
A1LVV C31 C26 C 0 1 N N R N N N 13.532 155.965 62.189 -7.798  0.222  -0.458 C31 A1LVV 48  
A1LVV C32 C27 C 0 1 N N S N N N 14.923 155.379 63.976 -10.088 0.424  0.220  C32 A1LVV 49  
A1LVV C33 C28 C 0 1 N N N N N N 14.784 154.438 65.174 -10.935 0.959  1.377  C33 A1LVV 50  
A1LVV C34 C29 C 0 1 N N R N N N 15.889 153.384 65.101 -11.008 2.486  1.283  C34 A1LVV 51  
A1LVV C35 C30 C 0 1 N N N N N N 15.736 152.386 66.238 -11.916 3.025  2.391  C35 A1LVV 52  
A1LVV C36 C31 C 0 1 N N R N N N 17.272 154.092 65.214 -11.579 2.876  -0.084 C36 A1LVV 53  
A1LVV C37 C32 C 0 1 N N S N N N 17.228 155.419 64.431 -10.707 2.267  -1.185 C37 A1LVV 54  
A1LVV C38 C33 C 0 1 N N N N N N 16.984 156.603 65.353 -11.304 2.601  -2.553 C38 A1LVV 55  
A1LVV C39 C34 C 0 1 N N S N N N 12.060 155.580 61.945 -7.254  -0.965 0.342  C39 A1LVV 56  
A1LVV C40 C35 C 0 1 N N N N N N 11.512 154.703 63.058 -8.413  -1.874 0.757  C40 A1LVV 57  
A1LVV C41 C36 C 0 1 N N S N N N 10.435 149.331 58.381 -1.076  -1.051 -1.562 C41 A1LVV 58  
A1LVV C42 C37 C 0 1 Y N N N N N 10.927 148.338 57.400 0.404   -0.817 -1.482 C42 A1LVV 59  
A1LVV C43 C38 C 0 1 Y N N N N N 10.080 147.896 56.357 0.930   0.343  -2.053 C43 A1LVV 60  
A1LVV C44 C39 C 0 1 N N N N N N 8.839  148.640 56.046 0.001   1.315  -2.733 C44 A1LVV 61  
A1LVV C45 C40 C 0 1 Y N N N N N 10.428 146.780 55.607 2.263   0.617  -2.010 C45 A1LVV 62  
A1LVV C46 C41 C 0 1 Y N N N N N 11.623 146.083 55.878 3.141   -0.275 -1.379 C46 A1LVV 63  
A1LVV C47 C42 C 0 1 N N S N N N 13.054 150.577 59.226 -1.232  -2.272 0.989  C47 A1LVV 64  
A1LVV C48 C43 C 0 1 N N N N N N 13.814 150.999 57.962 -0.200  -1.309 1.578  C48 A1LVV 65  
A1LVV C49 C44 C 0 1 N N S N N N 13.386 142.921 54.600 6.842   -0.562 -0.664 C49 A1LVV 66  
A1LVV C55 C45 C 0 1 Y N N N N N 13.907 144.500 56.511 4.864   -2.061 -0.109 C55 A1LVV 67  
A1LVV C56 C46 C 0 1 Y N N N N N 11.937 144.904 55.126 4.527   -0.012 -1.319 C56 A1LVV 68  
A1LVV C57 C47 C 0 1 N N S N N N 15.224 142.292 56.180 7.262   -2.790 0.382  C57 A1LVV 69  
A1LVV C58 C48 C 0 1 N N N N N N 15.026 143.632 56.878 5.774   -2.993 0.570  C58 A1LVV 70  
A1LVV H7  H1  H 0 1 N N N N N N 13.207 141.552 56.244 8.612   -1.106 0.432  H7  A1LVV 71  
A1LVV H6  H2  H 0 1 N N N N N N 14.185 140.946 54.864 7.155   -0.910 1.436  H6  A1LVV 72  
A1LVV H9  H3  H 0 1 N N N N N N 14.333 141.740 52.362 8.226   1.087  -2.154 H9  A1LVV 73  
A1LVV H11 H4  H 0 1 N N N N N N 13.219 144.420 51.912 7.323   3.304  -1.447 H11 A1LVV 74  
A1LVV H10 H5  H 0 1 N N N N N N 12.849 142.867 51.089 9.104   3.288  -1.459 H10 A1LVV 75  
A1LVV H13 H6  H 0 1 N N N N N N 12.445 144.021 49.019 8.314   5.051  1.712  H13 A1LVV 76  
A1LVV H14 H7  H 0 1 N N N N N N 13.908 144.096 47.981 9.205   5.155  0.175  H14 A1LVV 77  
A1LVV H12 H8  H 0 1 N N N N N N 13.477 142.565 48.815 7.427   5.239  0.180  H12 A1LVV 78  
A1LVV H16 H9  H 0 1 N N N N N N 16.231 144.178 49.131 9.453   2.851  2.235  H16 A1LVV 79  
A1LVV H18 H10 H 0 1 N N N N N N 15.463 141.018 46.439 12.897  4.782  0.433  H18 A1LVV 80  
A1LVV H19 H11 H 0 1 N N N N N N 14.782 140.283 47.930 13.815  3.736  1.542  H19 A1LVV 81  
A1LVV H17 H12 H 0 1 N N N N N N 14.208 141.893 47.380 13.358  3.139  -0.072 H17 A1LVV 82  
A1LVV H87 H13 H 0 1 N N N N N N 18.530 143.538 51.987 10.678  0.685  2.639  H87 A1LVV 83  
A1LVV H88 H14 H 0 1 N N N N N N 18.062 142.331 50.742 10.596  -0.615 1.426  H88 A1LVV 84  
A1LVV H89 H15 H 0 1 N N N N N N 18.448 144.017 50.258 11.529  0.862  1.085  H89 A1LVV 85  
A1LVV H30 H16 H 0 1 N N N N N N 8.920  154.335 57.923 -5.125  -2.911 3.463  H30 A1LVV 86  
A1LVV H31 H17 H 0 1 N N N N N N 8.986  153.470 59.496 -3.889  -1.667 3.770  H31 A1LVV 87  
A1LVV H32 H18 H 0 1 N N N N N N 10.058 154.881 59.200 -5.442  -1.214 3.027  H32 A1LVV 88  
A1LVV H34 H19 H 0 1 N N N N N N 15.161 154.541 60.063 -6.627  2.165  1.088  H34 A1LVV 89  
A1LVV H35 H20 H 0 1 N N N N N N 14.093 155.403 58.905 -5.074  2.219  0.216  H35 A1LVV 90  
A1LVV H20 H21 H 0 1 N N N N N N 16.507 144.845 51.453 8.502   0.713  1.449  H20 A1LVV 91  
A1LVV H28 H22 H 0 1 N N N N N N 10.705 148.295 60.347 -1.359  -3.151 -2.311 H28 A1LVV 92  
A1LVV H29 H23 H 0 1 N N N N N N 10.934 152.942 60.232 -3.144  -0.410 1.985  H29 A1LVV 93  
A1LVV H33 H24 H 0 1 N N N N N N 13.346 153.489 61.151 -4.996  0.662  2.168  H33 A1LVV 94  
A1LVV H63 H25 H 0 1 N N N N N N 13.305 150.873 61.133 -1.074  -3.651 2.463  H63 A1LVV 95  
A1LVV H3  H26 H 0 1 N N N N N N 10.610 145.085 52.156 6.212   0.293  -3.356 H3  A1LVV 96  
A1LVV H98 H27 H 0 1 N N N N N N 11.114 146.423 53.242 4.571   0.758  -3.866 H98 A1LVV 97  
A1LVV H2  H28 H 0 1 N N N N N N 12.335 145.258 52.626 5.802   2.011  -3.578 H2  A1LVV 98  
A1LVV H5  H29 H 0 1 N N N N N N 15.952 141.715 57.899 7.512   -4.214 -1.035 H5  A1LVV 99  
A1LVV H15 H30 H 0 1 N N N N N N 14.866 145.773 50.926 6.221   3.136  0.763  H15 A1LVV 100 
A1LVV H24 H31 H 0 1 N N N N N N 15.160 145.534 58.402 3.003   -4.247 -0.194 H24 A1LVV 101 
A1LVV H39 H32 H 0 1 N N N N N N 13.534 158.154 60.760 -4.950  1.004  -1.924 H39 A1LVV 102 
A1LVV H47 H33 H 0 1 N N N N N N 16.494 152.042 63.800 -9.273  2.824  2.270  H47 A1LVV 103 
A1LVV H49 H34 H 0 1 N N N N N N 17.595 153.486 67.044 -13.338 2.590  -1.047 H49 A1LVV 104 
A1LVV H27 H35 H 0 1 N N N N N N 13.555 147.227 62.192 0.781   -5.167 -1.042 H27 A1LVV 105 
A1LVV H25 H36 H 0 1 N N N N N N 11.879 147.599 61.664 -0.532  -6.348 -0.823 H25 A1LVV 106 
A1LVV H26 H37 H 0 1 N N N N N N 12.949 146.603 60.620 -0.715  -5.021 -1.994 H26 A1LVV 107 
A1LVV H38 H38 H 0 1 N N N N N N 15.659 157.666 61.756 -6.360  3.055  -1.799 H38 A1LVV 108 
A1LVV H36 H39 H 0 1 N N N N N N 16.222 155.967 61.606 -7.686  2.072  -2.465 H36 A1LVV 109 
A1LVV H37 H40 H 0 1 N N N N N N 16.153 157.022 60.154 -7.893  2.907  -0.907 H37 A1LVV 110 
A1LVV H40 H41 H 0 1 N N N N N N 13.551 156.856 62.833 -8.272  -0.139 -1.370 H40 A1LVV 111 
A1LVV H41 H42 H 0 1 N N N N N N 14.605 156.396 64.250 -10.068 -0.665 0.257  H41 A1LVV 112 
A1LVV H42 H43 H 0 1 N N N N N N 14.880 155.011 66.108 -11.941 0.542  1.315  H42 A1LVV 113 
A1LVV H43 H44 H 0 1 N N N N N N 13.801 153.946 65.146 -10.480 0.673  2.325  H43 A1LVV 114 
A1LVV H45 H45 H 0 1 N N N N N N 15.798 152.914 67.201 -11.970 4.111  2.320  H45 A1LVV 115 
A1LVV H46 H46 H 0 1 N N N N N N 14.760 151.885 66.157 -12.915 2.604  2.278  H46 A1LVV 116 
A1LVV H44 H47 H 0 1 N N N N N N 16.539 151.636 66.178 -11.510 2.743  3.362  H44 A1LVV 117 
A1LVV H48 H48 H 0 1 N N N N N N 18.033 153.441 64.758 -11.584 3.961  -0.181 H48 A1LVV 118 
A1LVV H50 H49 H 0 1 N N N N N N 18.214 155.558 63.964 -9.699  2.677  -1.119 H50 A1LVV 119 
A1LVV H52 H50 H 0 1 N N N N N N 17.756 156.624 66.136 -12.312 2.192  -2.619 H52 A1LVV 120 
A1LVV H53 H51 H 0 1 N N N N N N 17.026 157.536 64.771 -11.343 3.683  -2.678 H53 A1LVV 121 
A1LVV H51 H52 H 0 1 N N N N N N 15.992 156.506 65.819 -10.684 2.167  -3.337 H51 A1LVV 122 
A1LVV H54 H53 H 0 1 N N N N N N 11.478 156.513 61.947 -6.553  -1.529 -0.275 H54 A1LVV 123 
A1LVV H56 H54 H 0 1 N N N N N N 11.650 155.208 64.025 -9.049  -1.348 1.469  H56 A1LVV 124 
A1LVV H57 H55 H 0 1 N N N N N N 10.440 154.523 62.888 -8.997  -2.144 -0.123 H57 A1LVV 125 
A1LVV H55 H56 H 0 1 N N N N N N 12.049 153.743 63.066 -8.017  -2.777 1.222  H55 A1LVV 126 
A1LVV H58 H57 H 0 1 N N N N N N 9.341  149.279 58.487 -1.477  -0.667 -2.500 H58 A1LVV 127 
A1LVV H59 H58 H 0 1 N N N N N N 8.006  148.227 56.634 -0.354  2.047  -2.007 H59 A1LVV 128 
A1LVV H60 H59 H 0 1 N N N N N N 8.975  149.702 56.299 0.533   1.827  -3.535 H60 A1LVV 129 
A1LVV H61 H60 H 0 1 N N N N N N 8.613  148.544 54.974 -0.850  0.775  -3.149 H61 A1LVV 130 
A1LVV H62 H61 H 0 1 N N N N N N 9.779  146.444 54.812 2.644   1.520  -2.463 H62 A1LVV 131 
A1LVV H1  H62 H 0 1 N N N N N N 14.827 150.570 57.982 -0.684  -0.661 2.310  H1  A1LVV 132 
A1LVV H64 H63 H 0 1 N N N N N N 13.278 150.634 57.073 0.592   -1.878 2.064  H64 A1LVV 133 
A1LVV H65 H64 H 0 1 N N N N N N 13.882 152.096 57.924 0.227   -0.700 0.781  H65 A1LVV 134 
A1LVV H66 H65 H 0 1 N N N N N N 12.479 142.556 54.096 7.297   -0.870 -1.605 H66 A1LVV 135 
A1LVV H4  H66 H 0 1 N N N N N N 16.004 142.419 55.415 7.810   -3.321 1.161  H4  A1LVV 136 
# 
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 
A1LVV C15 C14 SING N N 1   
A1LVV O7  C14 DOUB N N 2   
A1LVV C14 O29 SING N N 3   
A1LVV C12 C11 SING N N 4   
A1LVV O29 C13 SING N N 5   
A1LVV C13 C11 SING N N 6   
A1LVV C13 C16 SING N N 7   
A1LVV C11 O5  SING N N 8   
A1LVV C11 C10 SING N N 9   
A1LVV C17 C16 SING N N 10  
A1LVV C16 O8  SING N N 11  
A1LVV C10 C9  SING N N 12  
A1LVV O8  C9  SING N N 13  
A1LVV C9  O4  SING N N 14  
A1LVV C1  O1  SING N N 15  
A1LVV O4  C49 SING N N 16  
A1LVV O1  C56 SING N N 17  
A1LVV C49 C3  SING N N 18  
A1LVV C49 C7  SING N N 19  
A1LVV C56 C3  DOUB Y N 20  
A1LVV C56 C46 SING Y N 21  
A1LVV C3  C55 SING Y N 22  
A1LVV C7  C57 SING N N 23  
A1LVV C45 C46 DOUB Y N 24  
A1LVV C45 C43 SING Y N 25  
A1LVV C46 C19 SING Y N 26  
A1LVV C44 C43 SING N N 27  
A1LVV C57 C58 SING N N 28  
A1LVV C57 O3  SING N N 29  
A1LVV C43 C42 DOUB Y N 30  
A1LVV C55 C58 SING N N 31  
A1LVV C55 C18 DOUB Y N 32  
A1LVV C58 O2  DOUB N N 33  
A1LVV C19 C18 SING Y N 34  
A1LVV C19 C20 DOUB Y N 35  
A1LVV C18 O9  SING N N 36  
A1LVV C42 C20 SING Y N 37  
A1LVV C42 C41 SING N N 38  
A1LVV C20 O10 SING N N 39  
A1LVV C48 C47 SING N N 40  
A1LVV O21 C41 SING N N 41  
A1LVV O21 C24 SING N N 42  
A1LVV O13 C26 SING N N 43  
A1LVV O13 C25 SING N N 44  
A1LVV C41 C23 SING N N 45  
A1LVV O10 C21 SING N N 46  
A1LVV O14 C25 SING N N 47  
A1LVV O14 C27 SING N N 48  
A1LVV C24 C47 SING N N 49  
A1LVV C24 C25 SING N N 50  
A1LVV C24 O12 SING N N 51  
A1LVV C47 C21 SING N N 52  
A1LVV C47 O22 SING N N 53  
A1LVV C21 C23 SING N N 54  
A1LVV C21 O11 SING N N 55  
A1LVV C23 O12 SING N N 56  
A1LVV C28 C27 SING N N 57  
A1LVV C28 C29 SING N N 58  
A1LVV O15 C29 SING N N 59  
A1LVV C27 O20 SING N N 60  
A1LVV O20 C39 SING N N 61  
A1LVV O11 C22 SING N N 62  
A1LVV C29 C30 SING N N 63  
A1LVV C29 C31 SING N N 64  
A1LVV C39 C31 SING N N 65  
A1LVV C39 C40 SING N N 66  
A1LVV C31 O16 SING N N 67  
A1LVV O16 C32 SING N N 68  
A1LVV O19 C32 SING N N 69  
A1LVV O19 C37 SING N N 70  
A1LVV O17 C34 SING N N 71  
A1LVV C32 C33 SING N N 72  
A1LVV C37 C36 SING N N 73  
A1LVV C37 C38 SING N N 74  
A1LVV C34 C33 SING N N 75  
A1LVV C34 C36 SING N N 76  
A1LVV C34 C35 SING N N 77  
A1LVV C36 O18 SING N N 78  
A1LVV C7  H7  SING N N 79  
A1LVV C7  H6  SING N N 80  
A1LVV C9  H9  SING N N 81  
A1LVV C10 H11 SING N N 82  
A1LVV C10 H10 SING N N 83  
A1LVV C12 H13 SING N N 84  
A1LVV C12 H14 SING N N 85  
A1LVV C12 H12 SING N N 86  
A1LVV C13 H16 SING N N 87  
A1LVV C15 H18 SING N N 88  
A1LVV C15 H19 SING N N 89  
A1LVV C15 H17 SING N N 90  
A1LVV C17 H87 SING N N 91  
A1LVV C17 H88 SING N N 92  
A1LVV C17 H89 SING N N 93  
A1LVV C26 H30 SING N N 94  
A1LVV C26 H31 SING N N 95  
A1LVV C26 H32 SING N N 96  
A1LVV C28 H34 SING N N 97  
A1LVV C28 H35 SING N N 98  
A1LVV C16 H20 SING N N 99  
A1LVV C23 H28 SING N N 100 
A1LVV C25 H29 SING N N 101 
A1LVV C27 H33 SING N N 102 
A1LVV O22 H63 SING N N 103 
A1LVV C1  H3  SING N N 104 
A1LVV C1  H98 SING N N 105 
A1LVV C1  H2  SING N N 106 
A1LVV O3  H5  SING N N 107 
A1LVV O5  H15 SING N N 108 
A1LVV O9  H24 SING N N 109 
A1LVV O15 H39 SING N N 110 
A1LVV O17 H47 SING N N 111 
A1LVV O18 H49 SING N N 112 
A1LVV C22 H27 SING N N 113 
A1LVV C22 H25 SING N N 114 
A1LVV C22 H26 SING N N 115 
A1LVV C30 H38 SING N N 116 
A1LVV C30 H36 SING N N 117 
A1LVV C30 H37 SING N N 118 
A1LVV C31 H40 SING N N 119 
A1LVV C32 H41 SING N N 120 
A1LVV C33 H42 SING N N 121 
A1LVV C33 H43 SING N N 122 
A1LVV C35 H45 SING N N 123 
A1LVV C35 H46 SING N N 124 
A1LVV C35 H44 SING N N 125 
A1LVV C36 H48 SING N N 126 
A1LVV C37 H50 SING N N 127 
A1LVV C38 H52 SING N N 128 
A1LVV C38 H53 SING N N 129 
A1LVV C38 H51 SING N N 130 
A1LVV C39 H54 SING N N 131 
A1LVV C40 H56 SING N N 132 
A1LVV C40 H57 SING N N 133 
A1LVV C40 H55 SING N N 134 
A1LVV C41 H58 SING N N 135 
A1LVV C44 H59 SING N N 136 
A1LVV C44 H60 SING N N 137 
A1LVV C44 H61 SING N N 138 
A1LVV C45 H62 SING N N 139 
A1LVV C48 H1  SING N N 140 
A1LVV C48 H64 SING N N 141 
A1LVV C48 H65 SING N N 142 
A1LVV C49 H66 SING N N 143 
A1LVV C57 H4  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 
A1LVV InChI            InChI                1.06  "InChI=1S/C48H66O22/c1-18-13-23-30(34(52)32-31(35(23)58-10)25(14-24(50)33(32)51)65-26-16-44(7,55)39(20(3)62-26)64-22(5)49)36-29(18)37-41-47(60-12,68-36)46(9,57)48(69-37,70-41)42(59-11)67-28-17-45(8,56)40(21(4)63-28)66-27-15-43(6,54)38(53)19(2)61-27/h13,19-21,24-28,37-42,50,52-57H,14-17H2,1-12H3/t19-,20-,21-,24-,25-,26-,27-,28-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-/m0/s1" 
A1LVV InChIKey         InChI                1.06  RGKSARUQAAZAFR-MNPLPZHASA-N                                                                                                                                                                                                                                                                                                                                                                     
A1LVV SMILES_CANONICAL CACTVS               3.385 "CO[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)O1)[C@]34O[C@@H]5[C@H](O3)[C@@](OC)(Oc6c5c(C)cc7c(OC)c8[C@H](C[C@H](O)C(=O)c8c(O)c67)O[C@H]9C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O9)[C@]4(C)O"                                                                                                                                                                     
A1LVV SMILES           CACTVS               3.385 "CO[CH](O[CH]1C[C](C)(O)[CH](O[CH]2C[C](C)(O)[CH](O)[CH](C)O2)[CH](C)O1)[C]34O[CH]5[CH](O3)[C](OC)(Oc6c5c(C)cc7c(OC)c8[CH](C[CH](O)C(=O)c8c(O)c67)O[CH]9C[C](C)(O)[CH](OC(C)=O)[CH](C)O9)[C]4(C)O"                                                                                                                                                                                              
A1LVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C)(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@]([C@@](O6)(O7)[C@H](OC)O[C@H]8C[C@@]([C@@H]([C@@H](O8)C)O[C@H]9C[C@@]([C@@H]([C@@H](O9)C)O)(C)O)(C)O)(C)O)OC"                                                                                                                                                            
A1LVV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C)OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7)C(OC)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)(C)O)(C)O)(C)O)OC"                                                                                                                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVV "Create component" 2024-01-09 PDBJ 
A1LVV "Initial release"  2024-12-04 RCSB 
# 
