data_A1BD6
# 
_chem_comp.id                                    A1BD6 
_chem_comp.name                                  "(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H46 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-23 
_chem_comp.pdbx_modified_date                    2025-05-15 
_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                        526.659 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD6 
_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        9OMV 
_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 
A1BD6 C01 C1  C 0 1 N N N N N N 138.696 129.844 119.393 -8.405  3.680  -0.815 C01 A1BD6 1  
A1BD6 C02 C2  C 0 1 N N N N N N 138.246 128.527 120.057 -9.691  3.967  -0.038 C02 A1BD6 2  
A1BD6 C03 C3  C 0 1 N N N N N N 137.253 127.792 119.137 -9.340  4.424  1.380  C03 A1BD6 3  
A1BD6 C04 C4  C 0 1 N N N N N N 139.475 127.640 120.316 -10.480 5.070  -0.747 C04 A1BD6 4  
A1BD6 C05 C5  C 0 1 N N N N N N 137.508 128.826 121.376 -10.540 2.697  0.031  C05 A1BD6 5  
A1BD6 C06 C6  C 0 1 N N N N N N 136.242 129.605 121.205 -9.751  1.594  0.741  C06 A1BD6 6  
A1BD6 C07 C7  C 0 1 N N N N N N 135.697 130.404 122.120 -10.587 0.342  0.809  C07 A1BD6 7  
A1BD6 C08 C8  C 0 1 N N N N N N 136.017 131.798 122.247 -10.104 -0.805 0.345  C08 A1BD6 8  
A1BD6 C09 C9  C 0 1 N N N N N N 136.898 132.418 121.474 -8.707  -0.886 -0.108 C09 A1BD6 9  
A1BD6 C10 C10 C 0 1 N N N N N N 136.600 133.487 120.467 -8.254  -2.002 -0.669 C10 A1BD6 10 
A1BD6 C11 C11 C 0 1 N N N N N N 137.818 134.039 119.705 -6.822  -2.084 -1.133 C11 A1BD6 11 
A1BD6 C12 C12 C 0 1 N N N N N N 138.439 135.135 120.581 -6.144  -3.292 -0.483 C12 A1BD6 12 
A1BD6 C13 C13 C 0 1 N N N N N N 137.463 135.395 121.733 -4.713  -3.375 -0.947 C13 A1BD6 13 
A1BD6 C14 C14 C 0 1 N N N N N N 137.420 136.434 122.539 -3.727  -3.411 -0.057 C14 A1BD6 14 
A1BD6 C15 C15 C 0 1 N N N N N N 136.444 136.553 123.579 -2.330  -3.492 -0.510 C15 A1BD6 15 
A1BD6 C16 C16 C 0 1 N N N N N N 136.931 136.209 124.764 -1.344  -3.528 0.380  C16 A1BD6 16 
A1BD6 C17 C17 C 0 1 N N N N N N 136.129 136.230 126.077 0.087   -3.611 -0.084 C17 A1BD6 17 
A1BD6 C18 C18 C 0 1 N N R N N N 136.957 136.560 127.321 0.889   -2.459 0.526  C18 A1BD6 18 
A1BD6 C19 C19 C 0 1 N N N N N N 138.125 137.465 126.943 0.946   -2.627 2.046  C19 A1BD6 19 
A1BD6 C20 C20 C 0 1 N N R N N N 136.070 137.299 128.300 2.309   -2.469 -0.041 C20 A1BD6 20 
A1BD6 C22 C21 C 0 1 N N S N N N 134.604 137.291 127.889 3.111   -1.317 0.569  C22 A1BD6 21 
A1BD6 C24 C22 C 0 1 N N S N N N 133.879 136.395 128.898 4.490   -1.250 -0.089 C24 A1BD6 22 
A1BD6 C26 C23 C 0 1 N N R N N N 132.891 137.112 129.841 5.291   -0.098 0.521  C26 A1BD6 23 
A1BD6 C28 C24 C 0 1 N N R N N N 131.491 137.301 129.239 6.712   -0.108 -0.046 C28 A1BD6 24 
A1BD6 O30 O1  O 0 1 N N N N N N 129.531 136.030 129.981 6.836   2.309  0.319  O30 A1BD6 25 
A1BD6 O33 O2  O 0 1 N N N N N N 127.262 138.320 130.908 8.622   2.538  -2.114 O33 A1BD6 26 
A1BD6 O35 O3  O 0 1 N N N N N N 130.392 139.181 131.509 9.942   1.007  0.841  O35 A1BD6 27 
A1BD6 O36 O4  O 0 1 N N N N N N 127.623 135.419 130.879 7.666   4.432  0.300  O36 A1BD6 28 
A1BD6 O37 O5  O 0 1 N N N N N N 131.264 136.406 128.191 6.659   0.048  -1.466 O37 A1BD6 29 
A1BD6 O21 O6  O 0 1 N N N N N N 136.513 138.609 128.423 2.256   -2.312 -1.461 O21 A1BD6 30 
A1BD6 O23 O7  O 0 1 N N N N N N 134.121 138.595 127.900 2.418   -0.087 0.350  O23 A1BD6 31 
A1BD6 O25 O8  O 0 1 N N N N N N 133.254 135.352 128.206 5.183   -2.481 0.130  O25 A1BD6 32 
A1BD6 O27 O9  O 0 1 N N N N N N 133.394 138.369 130.167 5.344   -0.255 1.941  O27 A1BD6 33 
A1BD6 C29 C25 C 0 1 N N S N N N 130.518 137.037 130.352 7.513   1.043  0.564  C29 A1BD6 34 
A1BD6 C31 C26 C 0 1 N N N N N N 128.448 136.247 130.722 7.743   3.258  0.027  C31 A1BD6 35 
A1BD6 C32 C27 C 0 1 N N R N N N 128.445 137.651 131.289 8.882   2.577  -0.709 C32 A1BD6 36 
A1BD6 C34 C28 C 0 1 N N R N N N 129.677 138.276 130.614 8.892   1.149  -0.118 C34 A1BD6 37 
A1BD6 H1  H1  H 0 1 N N N N N N 139.405 130.365 120.054 -7.800  4.585  -0.864 H1  A1BD6 38 
A1BD6 H2  H2  H 0 1 N N N N N N 139.185 129.622 118.433 -7.843  2.895  -0.310 H2  A1BD6 39 
A1BD6 H3  H3  H 0 1 N N N N N N 137.819 130.485 119.218 -8.656  3.355  -1.825 H3  A1BD6 40 
A1BD6 H4  H4  H 0 1 N N N N N N 136.935 126.854 119.615 -8.735  5.329  1.330  H4  A1BD6 41 
A1BD6 H5  H5  H 0 1 N N N N N N 136.374 128.430 118.962 -10.256 4.628  1.933  H5  A1BD6 42 
A1BD6 H6  H6  H 0 1 N N N N N N 137.740 127.568 118.177 -8.778  3.638  1.885  H6  A1BD6 43 
A1BD6 H7  H7  H 0 1 N N N N N N 140.179 128.171 120.973 -10.731 4.745  -1.757 H7  A1BD6 44 
A1BD6 H8  H8  H 0 1 N N N N N N 139.157 126.705 120.799 -11.397 5.275  -0.194 H8  A1BD6 45 
A1BD6 H9  H9  H 0 1 N N N N N N 139.968 127.409 119.360 -9.875  5.975  -0.797 H9  A1BD6 46 
A1BD6 H10 H10 H 0 1 N N N N N N 137.262 127.869 121.859 -11.457 2.901  0.585  H10 A1BD6 47 
A1BD6 H11 H11 H 0 1 N N N N N N 138.183 129.402 122.026 -10.791 2.372  -0.979 H11 A1BD6 48 
A1BD6 H12 H12 H 0 1 N N N N N N 136.409 130.243 120.325 -8.835  1.389  0.187  H12 A1BD6 49 
A1BD6 H13 H13 H 0 1 N N N N N N 135.469 128.857 120.974 -9.501  1.919  1.750  H13 A1BD6 50 
A1BD6 H14 H14 H 0 1 N N N N N N 134.976 129.981 122.803 -11.580 0.378  1.234  H14 A1BD6 51 
A1BD6 H15 H15 H 0 1 N N N N N N 135.514 132.371 123.012 -10.738 -1.679 0.301  H15 A1BD6 52 
A1BD6 H16 H16 H 0 1 N N N N N N 137.932 132.124 121.581 -8.050  -0.038 0.016  H16 A1BD6 53 
A1BD6 H17 H17 H 0 1 N N N N N N 135.597 133.846 120.288 -8.911  -2.850 -0.792 H17 A1BD6 54 
A1BD6 H18 H18 H 0 1 N N N N N N 138.549 133.236 119.530 -6.798  -2.193 -2.217 H18 A1BD6 55 
A1BD6 H19 H19 H 0 1 N N N N N N 137.500 134.462 118.741 -6.295  -1.174 -0.847 H19 A1BD6 56 
A1BD6 H20 H20 H 0 1 N N N N N N 139.409 134.798 120.976 -6.169  -3.183 0.601  H20 A1BD6 57 
A1BD6 H21 H21 H 0 1 N N N N N N 138.582 136.053 119.992 -6.672  -4.202 -0.769 H21 A1BD6 58 
A1BD6 H22 H22 H 0 1 N N N N N N 136.719 134.631 121.905 -4.488  -3.404 -2.003 H22 A1BD6 59 
A1BD6 H23 H23 H 0 1 N N N N N N 138.146 137.224 122.412 -3.952  -3.382 0.999  H23 A1BD6 60 
A1BD6 H24 H24 H 0 1 N N N N N N 135.429 136.884 123.418 -2.105  -3.521 -1.566 H24 A1BD6 61 
A1BD6 H26 H26 H 0 1 N N N N N N 137.962 135.892 124.810 -1.568  -3.499 1.436  H26 A1BD6 62 
A1BD6 H28 H28 H 0 1 N N N N N N 135.335 136.985 125.983 0.518   -4.561 0.233  H28 A1BD6 63 
A1BD6 H29 H29 H 0 1 N N N N N N 135.676 135.238 126.219 0.122   -3.541 -1.171 H29 A1BD6 64 
A1BD6 H30 H30 H 0 1 N N N N N N 137.333 135.632 127.777 0.407   -1.512 0.283  H30 A1BD6 65 
A1BD6 H31 H31 H 0 1 N N N N N N 138.715 137.698 127.842 1.516   -1.806 2.481  H31 A1BD6 66 
A1BD6 H32 H32 H 0 1 N N N N N N 138.763 136.952 126.208 -0.067  -2.620 2.451  H32 A1BD6 67 
A1BD6 H33 H33 H 0 1 N N N N N N 137.739 138.398 126.506 1.428   -3.574 2.289  H33 A1BD6 68 
A1BD6 H34 H34 H 0 1 N N N N N N 136.148 136.792 129.273 2.791   -3.416 0.202  H34 A1BD6 69 
A1BD6 H35 H35 H 0 1 N N N N N N 134.514 136.846 126.887 3.227   -1.483 1.640  H35 A1BD6 70 
A1BD6 H36 H36 H 0 1 N N N N N N 134.657 135.958 129.541 4.374   -1.084 -1.160 H36 A1BD6 71 
A1BD6 H37 H37 H 0 1 N N N N N N 132.790 136.502 130.751 4.809   0.848  0.278  H37 A1BD6 72 
A1BD6 H38 H38 H 0 1 N N N N N N 131.385 138.342 128.898 7.194   -1.055 0.197  H38 A1BD6 73 
A1BD6 H39 H39 H 0 1 N N N N N N 126.609 137.683 130.643 8.537   3.410  -2.523 H39 A1BD6 74 
A1BD6 H40 H40 H 0 1 N N N N N N 129.862 139.953 131.669 10.831  1.066  0.463  H40 A1BD6 75 
A1BD6 H41 H41 H 0 1 N N N N N N 130.393 136.545 127.838 6.241   0.871  -1.755 H41 A1BD6 76 
A1BD6 H42 H42 H 0 1 N N N N N N 135.958 139.075 129.037 1.839   -1.490 -1.750 H42 A1BD6 77 
A1BD6 H43 H43 H 0 1 N N N N N N 133.206 138.596 127.644 2.279   0.126  -0.583 H43 A1BD6 78 
A1BD6 H44 H44 H 0 1 N N N N N N 132.801 134.789 128.823 5.322   -2.693 1.063  H44 A1BD6 79 
A1BD6 H45 H45 H 0 1 N N N N N N 132.787 138.813 130.748 5.761   -1.078 2.230  H45 A1BD6 80 
A1BD6 H46 H46 H 0 1 N N N N N N 131.054 136.744 131.267 7.636   0.887  1.636  H46 A1BD6 81 
A1BD6 H47 H47 H 0 1 N N N N N N 128.578 137.629 132.381 9.826   3.084  -0.510 H47 A1BD6 82 
A1BD6 H48 H48 H 0 1 N N N N N N 129.397 138.768 129.671 8.989   0.405  -0.909 H48 A1BD6 83 
# 
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 
A1BD6 C03 C02 SING N N 1  
A1BD6 C01 C02 SING N N 2  
A1BD6 C11 C10 SING N N 3  
A1BD6 C11 C12 SING N N 4  
A1BD6 C02 C04 SING N N 5  
A1BD6 C02 C05 SING N N 6  
A1BD6 C10 C09 DOUB N E 7  
A1BD6 C12 C13 SING N N 8  
A1BD6 C06 C05 SING N N 9  
A1BD6 C06 C07 SING N N 10 
A1BD6 C09 C08 SING N N 11 
A1BD6 C13 C14 DOUB N E 12 
A1BD6 C07 C08 DOUB N Z 13 
A1BD6 C14 C15 SING N N 14 
A1BD6 C15 C16 DOUB N E 15 
A1BD6 C16 C17 SING N N 16 
A1BD6 C17 C18 SING N N 17 
A1BD6 C19 C18 SING N N 18 
A1BD6 C18 C20 SING N N 19 
A1BD6 C22 O23 SING N N 20 
A1BD6 C22 C20 SING N N 21 
A1BD6 C22 C24 SING N N 22 
A1BD6 O37 C28 SING N N 23 
A1BD6 O25 C24 SING N N 24 
A1BD6 C20 O21 SING N N 25 
A1BD6 C24 C26 SING N N 26 
A1BD6 C28 C26 SING N N 27 
A1BD6 C28 C29 SING N N 28 
A1BD6 C26 O27 SING N N 29 
A1BD6 O30 C29 SING N N 30 
A1BD6 O30 C31 SING N N 31 
A1BD6 C29 C34 SING N N 32 
A1BD6 C34 C32 SING N N 33 
A1BD6 C34 O35 SING N N 34 
A1BD6 C31 O36 DOUB N N 35 
A1BD6 C31 C32 SING N N 36 
A1BD6 O33 C32 SING N N 37 
A1BD6 C01 H1  SING N N 38 
A1BD6 C01 H2  SING N N 39 
A1BD6 C01 H3  SING N N 40 
A1BD6 C03 H4  SING N N 41 
A1BD6 C03 H5  SING N N 42 
A1BD6 C03 H6  SING N N 43 
A1BD6 C04 H7  SING N N 44 
A1BD6 C04 H8  SING N N 45 
A1BD6 C04 H9  SING N N 46 
A1BD6 C05 H10 SING N N 47 
A1BD6 C05 H11 SING N N 48 
A1BD6 C06 H12 SING N N 49 
A1BD6 C06 H13 SING N N 50 
A1BD6 C07 H14 SING N N 51 
A1BD6 C08 H15 SING N N 52 
A1BD6 C09 H16 SING N N 53 
A1BD6 C10 H17 SING N N 54 
A1BD6 C11 H18 SING N N 55 
A1BD6 C11 H19 SING N N 56 
A1BD6 C12 H20 SING N N 57 
A1BD6 C12 H21 SING N N 58 
A1BD6 C13 H22 SING N N 59 
A1BD6 C14 H23 SING N N 60 
A1BD6 C15 H24 SING N N 61 
A1BD6 C16 H26 SING N N 62 
A1BD6 C17 H28 SING N N 63 
A1BD6 C17 H29 SING N N 64 
A1BD6 C18 H30 SING N N 65 
A1BD6 C19 H31 SING N N 66 
A1BD6 C19 H32 SING N N 67 
A1BD6 C19 H33 SING N N 68 
A1BD6 C20 H34 SING N N 69 
A1BD6 C22 H35 SING N N 70 
A1BD6 C24 H36 SING N N 71 
A1BD6 C26 H37 SING N N 72 
A1BD6 C28 H38 SING N N 73 
A1BD6 O33 H39 SING N N 74 
A1BD6 O35 H40 SING N N 75 
A1BD6 O37 H41 SING N N 76 
A1BD6 O21 H42 SING N N 77 
A1BD6 O23 H43 SING N N 78 
A1BD6 O25 H44 SING N N 79 
A1BD6 O27 H45 SING N N 80 
A1BD6 C29 H46 SING N N 81 
A1BD6 C32 H47 SING N N 82 
A1BD6 C34 H48 SING N N 83 
# 
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 
A1BD6 SMILES           ACDLabs              14.52   "OC1C(=O)OC(C(O)C(O)C(O)C(O)C(O)C(C)C\C=C\C=C\CC\C=C\C=C/CCC(C)(C)C)C1O"                                                                                                                                                                
A1BD6 InChI            InChI                1.06    "InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7+,10-8+,13-11-,14-12+/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1" 
A1BD6 InChIKey         InChI                1.06    YHNIVBVCOOBXOO-SUEHOWAPSA-N                                                                                                                                                                                                             
A1BD6 SMILES_CANONICAL CACTVS               3.385   "C[C@H](C/C=C/C=C/CC\C=C\C=C/CCC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O"                                                                                                                        
A1BD6 SMILES           CACTVS               3.385   "C[CH](CC=CC=CCCC=CC=CCCC(C)(C)C)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O"                                                                                                                                           
A1BD6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](C/C=C/C=C/CC/C=C/C=C\CCC(C)(C)C)[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O)O)O)O"                                                                                                                       
A1BD6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CC=CC=CCCC=CC=CCCC(C)(C)C)C(C(C(C(C(C1C(C(C(=O)O1)O)O)O)O)O)O)O"                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BD6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one (non-preferred name)"                          
A1BD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[(1~{R},2~{R},3~{S},4~{S},5~{R},6~{R},8~{E},10~{E},14~{E},16~{Z})-6,20,20-trimethyl-1,2,3,4,5-pentakis(oxidanyl)henicosa-8,10,14,16-tetraenyl]oxolan-2-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 
A1BD6 "Create component"   2024-10-23 RCSB 
A1BD6 "Initial release"    2025-02-05 RCSB 
A1BD6 "Other modification" 2025-05-15 RCSB 
# 
