data_A1D76
# 
_chem_comp.id                                    A1D76 
_chem_comp.name                                  "2-[(4R,5S,7R,25S,26R,29R,30S,31R)-13,14,15,18,19,20,21,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H30 O27" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-06 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        954.661 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D76 
_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        8ZBP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D76 C10 C1  C 0 1 N N R N N N 2.772  23.010 -48.112 -0.871 -0.066 1.139  C10 A1D76 1  
A1D76 C11 C2  C 0 1 N N S N N N 2.664  22.683 -49.577 -0.498 -1.423 0.593  C11 A1D76 2  
A1D76 C13 C3  C 0 1 N N N N N N 2.139  20.780 -50.764 1.354  -2.928 0.511  C13 A1D76 3  
A1D76 C14 C4  C 0 1 Y N N N N N 1.878  19.278 -50.761 2.766  -3.284 0.744  C14 A1D76 4  
A1D76 C02 C5  C 0 1 N N N N N N 5.703  28.768 -46.682 -4.701 2.363  -2.168 C02 A1D76 5  
A1D76 C04 C6  C 0 1 N N N N N N 4.285  28.207 -46.657 -5.134 1.332  -1.157 C04 A1D76 6  
A1D76 C05 C7  C 0 1 N N R N N N 4.043  27.348 -47.878 -4.798 -0.063 -1.676 C05 A1D76 7  
A1D76 C06 C8  C 0 1 N N N N N N 4.649  25.972 -47.585 -3.293 -0.213 -1.783 C06 A1D76 8  
A1D76 C08 C9  C 0 1 N N R N N N 5.153  23.707 -48.570 -1.079 0.722  -1.303 C08 A1D76 9  
A1D76 C09 C10 C 0 1 N N S N N N 4.226  23.028 -47.623 -0.836 1.081  0.152  C09 A1D76 10 
A1D76 C15 C11 C 0 1 Y N N N N N 1.861  18.581 -51.956 3.636  -2.356 1.323  C15 A1D76 11 
A1D76 C16 C12 C 0 1 Y N N N N N 1.619  17.215 -51.927 4.958  -2.693 1.541  C16 A1D76 12 
A1D76 C18 C13 C 0 1 Y N N N N N 1.402  16.567 -50.697 5.425  -3.956 1.183  C18 A1D76 13 
A1D76 C20 C14 C 0 1 Y N N N N N 1.429  17.285 -49.507 4.560  -4.882 0.605  C20 A1D76 14 
A1D76 C22 C15 C 0 1 Y N N N N N 1.671  18.656 -49.535 3.235  -4.553 0.391  C22 A1D76 15 
A1D76 C25 C16 C 0 1 N N R N N N 5.055  23.279 -50.029 -0.525 -0.625 -1.713 C25 A1D76 16 
A1D76 C26 C17 C 0 1 N N N N N N 5.708  21.912 -50.339 0.972  -0.542 -2.037 C26 A1D76 17 
A1D76 C28 C18 C 0 1 N N N N N N 8.021  21.777 -49.578 2.454  1.359  -2.167 C28 A1D76 18 
A1D76 C29 C19 C 0 1 Y N N N N N 8.939  21.728 -48.369 3.671  0.743  -1.651 C29 A1D76 19 
A1D76 C30 C20 C 0 1 Y N N N N N 9.937  22.667 -48.284 4.147  -0.451 -2.190 C30 A1D76 20 
A1D76 C31 C21 C 0 1 Y N N N N N 10.784 22.666 -47.188 5.306  -1.029 -1.709 C31 A1D76 21 
A1D76 C33 C22 C 0 1 Y N N N N N 10.624 21.743 -46.183 5.996  -0.431 -0.658 C33 A1D76 22 
A1D76 C35 C23 C 0 1 Y N N N N N 9.612  20.809 -46.262 5.520  0.743  -0.090 C35 A1D76 23 
A1D76 C37 C24 C 0 1 Y N N N N N 8.756  20.799 -47.339 4.354  1.351  -0.577 C37 A1D76 24 
A1D76 C38 C25 C 0 1 Y N N N N N 7.668  19.684 -47.352 3.865  2.566  0.095  C38 A1D76 25 
A1D76 C39 C26 C 0 1 Y N N N N N 8.079  18.391 -47.590 4.765  3.639  0.242  C39 A1D76 26 
A1D76 C41 C27 C 0 1 Y N N N N N 7.162  17.348 -47.619 4.366  4.811  0.866  C41 A1D76 27 
A1D76 C43 C28 C 0 1 Y N N N N N 5.818  17.589 -47.394 3.056  4.959  1.315  C43 A1D76 28 
A1D76 C45 C29 C 0 1 Y N N N N N 5.389  18.882 -47.161 2.150  3.932  1.146  C45 A1D76 29 
A1D76 C46 C30 C 0 1 Y N N N N N 6.310  19.919 -47.107 2.546  2.730  0.546  C46 A1D76 30 
A1D76 C49 C31 C 0 1 N N N N N N 1.921  24.579 -46.568 -3.206 -0.708 1.197  C49 A1D76 31 
A1D76 C50 C32 C 0 1 Y N N N N N 1.391  25.954 -46.202 -4.599 -0.378 1.547  C50 A1D76 32 
A1D76 C51 C33 C 0 1 Y N N N N N 0.601  26.017 -45.071 -4.872 0.198  2.783  C51 A1D76 33 
A1D76 C52 C34 C 0 1 Y N N N N N 0.042  27.229 -44.649 -6.163 0.511  3.155  C52 A1D76 34 
A1D76 C54 C35 C 0 1 Y N N N N N 0.293  28.398 -45.381 -7.202 0.252  2.270  C54 A1D76 35 
A1D76 C56 C36 C 0 1 Y N N N N N 1.095  28.341 -46.535 -6.938 -0.296 1.012  C56 A1D76 36 
A1D76 C57 C37 C 0 1 Y N N N N N 1.652  27.143 -46.943 -5.644 -0.600 0.630  C57 A1D76 37 
A1D76 C58 C38 C 0 1 N N S N N N 2.527  27.146 -48.234 -5.344 -1.138 -0.741 C58 A1D76 38 
A1D76 C59 C39 C 0 1 N N R N N N 1.996  28.186 -49.184 -6.561 -1.809 -1.343 C59 A1D76 39 
A1D76 C61 C40 C 0 1 N N N N N N 1.778  29.585 -48.591 -7.848 -1.161 -0.950 C61 A1D76 40 
A1D76 C66 C41 C 0 1 N N N N N N 5.769  21.352 -46.829 1.541  1.645  0.450  C66 A1D76 41 
A1D76 O01 O1  O 0 1 N N N N N N 5.946  29.873 -46.188 -4.898 3.668  -1.924 O01 A1D76 42 
A1D76 O03 O2  O 0 1 N N N N N N 6.639  28.102 -47.229 -4.177 2.014  -3.199 O03 A1D76 43 
A1D76 O07 O3  O 0 1 N N N N N N 4.803  25.120 -48.707 -2.503 0.822  -1.552 O07 A1D76 44 
A1D76 O12 O4  O 0 1 N N N N N N 2.735  21.296 -49.640 0.903  -1.704 0.851  O12 A1D76 45 
A1D76 O17 O5  O 0 1 N N N N N N 1.592  16.479 -53.143 5.806  -1.791 2.104  O17 A1D76 46 
A1D76 O19 O6  O 0 1 N N N N N N 1.164  15.204 -50.661 6.726  -4.284 1.397  O19 A1D76 47 
A1D76 O21 O7  O 0 1 N N N N N N 1.208  16.607 -48.281 5.019  -6.114 0.256  O21 A1D76 48 
A1D76 O23 O8  O 0 1 N N N N N N 1.834  21.469 -51.688 0.597  -3.737 0.012  O23 A1D76 49 
A1D76 O24 O9  O 0 1 N N N N N N 3.692  23.255 -50.461 -0.808 -1.632 -0.766 O24 A1D76 50 
A1D76 O27 O10 O 0 1 N N N N N N 6.650  21.603 -49.344 1.300  0.804  -2.451 O27 A1D76 51 
A1D76 O32 O11 O 0 1 N N N N N N 11.831 23.636 -47.099 5.768  -2.184 -2.257 O32 A1D76 52 
A1D76 O34 O12 O 0 1 N N N N N N 11.475 21.751 -45.094 7.138  -0.997 -0.185 O34 A1D76 53 
A1D76 O36 O13 O 0 1 N N N N N N 9.434  19.876 -45.274 6.193  1.285  0.959  O36 A1D76 54 
A1D76 O40 O14 O 0 1 N N N N N N 9.487  18.104 -47.822 6.027  3.552  -0.256 O40 A1D76 55 
A1D76 O42 O15 O 0 1 N N N N N N 7.580  16.033 -47.861 5.260  5.820  1.040  O42 A1D76 56 
A1D76 O44 O16 O 0 1 N N N N N N 4.922  16.521 -47.423 2.671  6.113  1.921  O44 A1D76 57 
A1D76 O47 O17 O 0 1 N N N N N N 8.450  21.983 -50.695 2.522  2.563  -2.376 O47 A1D76 58 
A1D76 O48 O18 O 0 1 N N N N N N 2.176  24.288 -47.908 -2.178 -0.080 1.778  O48 A1D76 59 
A1D76 O53 O19 O 0 1 N N N N N N -0.758 27.229 -43.507 -6.416 1.067  4.370  O53 A1D76 60 
A1D76 O55 O20 O 0 1 N N N N N N -0.226 29.598 -45.008 -8.481 0.540  2.625  O55 A1D76 61 
A1D76 O60 O21 O 0 1 N N N N N N 0.703  27.756 -49.603 -6.584 -3.176 -0.919 O60 A1D76 62 
A1D76 O62 O22 O 0 1 N N N N N N 1.343  29.561 -47.257 -7.996 -0.504 0.192  O62 A1D76 63 
A1D76 O63 O23 O 0 1 N N N N N N 1.953  30.611 -49.221 -8.793 -1.241 -1.702 O63 A1D76 64 
A1D76 O64 O24 O 0 1 N N N N N N 2.064  23.788 -45.745 -2.977 -1.565 0.373  O64 A1D76 65 
A1D76 O65 O25 O 0 1 N N N N N N 4.531  21.660 -47.486 0.255  1.987  0.355  O65 A1D76 66 
A1D76 O67 O26 O 0 1 N N N N N N 6.323  22.126 -46.145 1.897  0.485  0.429  O67 A1D76 67 
A1D76 O68 O27 O 0 1 N N N N N N 4.986  25.653 -46.519 -2.865 -1.299 -2.102 O68 A1D76 68 
A1D76 H1  H1  H 0 1 N N N N N N 2.224  22.248 -47.539 -0.149 0.180  1.952  H1  A1D76 69 
A1D76 H2  H2  H 0 1 N N N N N N 1.677  23.018 -49.929 -1.069 -2.175 1.182  H2  A1D76 70 
A1D76 H3  H3  H 0 1 N N N N N N 3.565  29.039 -46.649 -4.613 1.506  -0.216 H3  A1D76 71 
A1D76 H4  H4  H 0 1 N N N N N N 4.151  27.597 -45.751 -6.210 1.411  -0.996 H4  A1D76 72 
A1D76 H5  H5  H 0 1 N N N N N N 4.554  27.791 -48.746 -5.232 -0.193 -2.671 H5  A1D76 73 
A1D76 H6  H6  H 0 1 N N N N N N 6.191  23.600 -48.223 -0.602 1.502  -1.927 H6  A1D76 74 
A1D76 H7  H7  H 0 1 N N N N N N 4.266  23.533 -46.647 -1.750 1.704  0.420  H7  A1D76 75 
A1D76 H8  H8  H 0 1 N N N N N N 2.033  19.090 -52.893 3.275  -1.377 1.600  H8  A1D76 76 
A1D76 H9  H9  H 0 1 N N N N N N 1.697  19.227 -48.619 2.564  -5.273 -0.052 H9  A1D76 77 
A1D76 H10 H10 H 0 1 N N N N N N 5.593  24.032 -50.624 -1.012 -0.914 -2.670 H10 A1D76 78 
A1D76 H11 H11 H 0 1 N N N N N N 4.932  21.133 -50.363 1.562  -0.824 -1.171 H11 A1D76 79 
A1D76 H12 H12 H 0 1 N N N N N N 6.210  21.960 -51.316 1.196  -1.232 -2.857 H12 A1D76 80 
A1D76 H13 H13 H 0 1 N N N N N N 10.061 23.401 -49.066 3.606  -0.932 -2.994 H13 A1D76 81 
A1D76 H14 H14 H 0 1 N N N N N N 4.338  19.085 -47.021 1.130  4.057  1.480  H14 A1D76 82 
A1D76 H15 H15 H 0 1 N N N N N N 0.412  25.118 -44.504 -4.057 0.404  3.463  H15 A1D76 83 
A1D76 H16 H16 H 0 1 N N N N N N 2.426  26.159 -48.709 -4.572 -1.922 -0.636 H16 A1D76 84 
A1D76 H17 H17 H 0 1 N N N N N N 2.672  28.267 -50.048 -6.471 -1.787 -2.430 H17 A1D76 85 
A1D76 H18 H18 H 0 1 N N N N N N 6.868  30.075 -46.300 -4.604 4.291  -2.602 H18 A1D76 86 
A1D76 H19 H19 H 0 1 N N N N N N 1.416  15.564 -52.956 5.841  -1.834 3.069  H19 A1D76 87 
A1D76 H20 H20 H 0 1 N N N N N N 1.039  14.928 -49.761 6.893  -4.684 2.261  H20 A1D76 88 
A1D76 H21 H21 H 0 1 N N N N N N 1.257  17.227 -47.563 4.943  -6.775 0.957  H21 A1D76 89 
A1D76 H22 H22 H 0 1 N N N N N N 12.319 23.503 -46.295 6.376  -2.052 -2.998 H22 A1D76 90 
A1D76 H23 H23 H 0 1 N N N N N N 11.231 21.055 -44.496 7.941  -0.689 -0.627 H23 A1D76 91 
A1D76 H24 H24 H 0 1 N N N N N N 10.091 20.000 -44.599 6.881  1.914  0.703  H24 A1D76 92 
A1D76 H25 H25 H 0 1 N N N N N N 9.987  18.910 -47.772 6.113  3.865  -1.167 H25 A1D76 93 
A1D76 H26 H26 H 0 1 N N N N N N 6.828  15.453 -47.845 5.290  6.451  0.308  H26 A1D76 94 
A1D76 H27 H27 H 0 1 N N N N N N 4.043  16.839 -47.252 2.328  6.781  1.312  H27 A1D76 95 
A1D76 H28 H28 H 0 1 N N N N N N -0.808 26.348 -43.155 -6.395 2.034  4.372  H28 A1D76 96 
A1D76 H29 H29 H 0 1 N N N N N N -0.742 29.488 -44.218 -8.764 1.434  2.388  H29 A1D76 97 
A1D76 H30 H30 H 0 1 N N N N N N 0.765  26.888 -49.984 -7.302 -3.696 -1.305 H30 A1D76 98 
# 
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 
A1D76 O17 C16 SING N N 1   
A1D76 C15 C16 DOUB Y N 2   
A1D76 C15 C14 SING Y N 3   
A1D76 C16 C18 SING Y N 4   
A1D76 O23 C13 DOUB N N 5   
A1D76 C13 C14 SING N N 6   
A1D76 C13 O12 SING N N 7   
A1D76 C14 C22 DOUB Y N 8   
A1D76 C18 O19 SING N N 9   
A1D76 C18 C20 DOUB Y N 10  
A1D76 O47 C28 DOUB N N 11  
A1D76 O24 C25 SING N N 12  
A1D76 O24 C11 SING N N 13  
A1D76 C26 C25 SING N N 14  
A1D76 C26 O27 SING N N 15  
A1D76 C25 C08 SING N N 16  
A1D76 O12 C11 SING N N 17  
A1D76 O60 C59 SING N N 18  
A1D76 C28 O27 SING N N 19  
A1D76 C28 C29 SING N N 20  
A1D76 C11 C10 SING N N 21  
A1D76 C22 C20 SING Y N 22  
A1D76 C20 O21 SING N N 23  
A1D76 O63 C61 DOUB N N 24  
A1D76 C59 C61 SING N N 25  
A1D76 C59 C58 SING N N 26  
A1D76 O07 C08 SING N N 27  
A1D76 O07 C06 SING N N 28  
A1D76 C61 O62 SING N N 29  
A1D76 C08 C09 SING N N 30  
A1D76 C29 C30 DOUB Y N 31  
A1D76 C29 C37 SING Y N 32  
A1D76 C30 C31 SING Y N 33  
A1D76 C58 C05 SING N N 34  
A1D76 C58 C57 SING N N 35  
A1D76 C10 O48 SING N N 36  
A1D76 C10 C09 SING N N 37  
A1D76 O48 C49 SING N N 38  
A1D76 C05 C06 SING N N 39  
A1D76 C05 C04 SING N N 40  
A1D76 O42 C41 SING N N 41  
A1D76 O40 C39 SING N N 42  
A1D76 C09 O65 SING N N 43  
A1D76 C41 C39 DOUB Y N 44  
A1D76 C41 C43 SING Y N 45  
A1D76 C39 C38 SING Y N 46  
A1D76 C06 O68 DOUB N N 47  
A1D76 O65 C66 SING N N 48  
A1D76 O44 C43 SING N N 49  
A1D76 C43 C45 DOUB Y N 50  
A1D76 C38 C37 SING N N 51  
A1D76 C38 C46 DOUB Y N 52  
A1D76 C37 C35 DOUB Y N 53  
A1D76 O62 C56 SING N N 54  
A1D76 O03 C02 DOUB N N 55  
A1D76 C31 O32 SING N N 56  
A1D76 C31 C33 DOUB Y N 57  
A1D76 C45 C46 SING Y N 58  
A1D76 C46 C66 SING N N 59  
A1D76 C57 C56 DOUB Y N 60  
A1D76 C57 C50 SING Y N 61  
A1D76 C66 O67 DOUB N N 62  
A1D76 C02 C04 SING N N 63  
A1D76 C02 O01 SING N N 64  
A1D76 C49 C50 SING N N 65  
A1D76 C49 O64 DOUB N N 66  
A1D76 C56 C54 SING Y N 67  
A1D76 C35 C33 SING Y N 68  
A1D76 C35 O36 SING N N 69  
A1D76 C50 C51 DOUB Y N 70  
A1D76 C33 O34 SING N N 71  
A1D76 C54 O55 SING N N 72  
A1D76 C54 C52 DOUB Y N 73  
A1D76 C51 C52 SING Y N 74  
A1D76 C52 O53 SING N N 75  
A1D76 C10 H1  SING N N 76  
A1D76 C11 H2  SING N N 77  
A1D76 C04 H3  SING N N 78  
A1D76 C04 H4  SING N N 79  
A1D76 C05 H5  SING N N 80  
A1D76 C08 H6  SING N N 81  
A1D76 C09 H7  SING N N 82  
A1D76 C15 H8  SING N N 83  
A1D76 C22 H9  SING N N 84  
A1D76 C25 H10 SING N N 85  
A1D76 C26 H11 SING N N 86  
A1D76 C26 H12 SING N N 87  
A1D76 C30 H13 SING N N 88  
A1D76 C45 H14 SING N N 89  
A1D76 C51 H15 SING N N 90  
A1D76 C58 H16 SING N N 91  
A1D76 C59 H17 SING N N 92  
A1D76 O01 H18 SING N N 93  
A1D76 O17 H19 SING N N 94  
A1D76 O19 H20 SING N N 95  
A1D76 O21 H21 SING N N 96  
A1D76 O32 H22 SING N N 97  
A1D76 O34 H23 SING N N 98  
A1D76 O36 H24 SING N N 99  
A1D76 O40 H25 SING N N 100 
A1D76 O42 H26 SING N N 101 
A1D76 O44 H27 SING N N 102 
A1D76 O53 H28 SING N N 103 
A1D76 O55 H29 SING N N 104 
A1D76 O60 H30 SING N N 105 
# 
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 
A1D76 InChI            InChI                1.06  "InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22+,30-,31-,33+,34-,41+/m1/s1" 
A1D76 InChIKey         InChI                1.06  HGJXAVROWQLCTP-BLHDDPQFSA-N                                                                                                                                                                                                                                                                                                                   
A1D76 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1[C@H]2[C@@H](CC(O)=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[C@@H](O4)OC(=O)c8cc(O)c(O)c(O)c8"                                                                                                                                                                 
A1D76 SMILES           CACTVS               3.385 "O[CH]1[CH]2[CH](CC(O)=O)C(=O)O[CH]3[CH]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[CH]3[CH](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[CH](O4)OC(=O)c8cc(O)c(O)c(O)c8"                                                                                                                                                                               
A1D76 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1O)O)O)C(=O)O[C@H]2[C@H]3[C@@H]4[C@@H]([C@H](O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O)O)O)C(=O)O4)O)O)O)OC(=O)[C@@H]([C@H]7c8c(cc(c(c8OC(=O)[C@@H]7O)O)O)C(=O)O3)CC(=O)O"                                                                                                                                                                
A1D76 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1O)O)O)C(=O)OC2C3C4C(C(O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O)O)O)C(=O)O4)O)O)O)OC(=O)C(C7c8c(cc(c(c8OC(=O)C7O)O)O)C(=O)O3)CC(=O)O"                                                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D76 "Create component"   2024-05-06 PDBC 
A1D76 "Modify coordinates" 2024-10-17 PDBC 
A1D76 "Modify name"        2024-10-17 PDBC 
A1D76 "Modify synonyms"    2025-09-03 PDBC 
A1D76 "Initial release"    2025-11-05 RCSB 
# 
