data_A1BD6
# 
_chem_comp.id                                    A1BD6 
_chem_comp.name                                  "(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,14Z,16E,18Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,14,16,18-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                    2025-01-31 
_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                        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        9DZU 
_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 139.168 130.399 119.151 -9.378  -3.181 -1.683 C01 A1BD6 1  
A1BD6 C02 C2  C 0 1 N N N N N N 139.241 129.087 119.954 -9.141  -4.030 -0.432 C02 A1BD6 2  
A1BD6 C03 C3  C 0 1 N N N N N N 140.179 128.121 119.215 -10.181 -3.673 0.632  C03 A1BD6 3  
A1BD6 C04 C4  C 0 1 N N N N N N 139.901 129.311 121.326 -9.266  -5.512 -0.790 C04 A1BD6 4  
A1BD6 C05 C5  C 0 1 N N N N N N 137.836 128.449 120.079 -7.759  -3.758 0.105  C05 A1BD6 5  
A1BD6 C06 C6  C 0 1 N N N N N N 136.764 129.136 120.867 -7.446  -2.543 0.554  C06 A1BD6 6  
A1BD6 C07 C7  C 0 1 N N N N N N 136.909 130.239 121.586 -8.394  -1.438 0.398  C07 A1BD6 7  
A1BD6 C08 C8  C 0 1 N N N N N N 135.923 131.202 121.992 -8.039  -0.188 0.761  C08 A1BD6 8  
A1BD6 C09 C9  C 0 1 N N N N N N 136.276 132.254 122.699 -8.987  0.917  0.605  C09 A1BD6 9  
A1BD6 C10 C10 C 0 1 N N N N N N 137.030 133.422 122.144 -8.604  2.167  0.868  C10 A1BD6 10 
A1BD6 C11 C11 C 0 1 N N N N N N 137.420 133.525 120.652 -7.160  2.461  1.185  C11 A1BD6 11 
A1BD6 C12 C12 C 0 1 N N N N N N 138.075 134.892 120.428 -6.644  3.554  0.247  C12 A1BD6 12 
A1BD6 C13 C13 C 0 1 N N N N N N 138.230 135.476 121.841 -5.201  3.848  0.564  C13 A1BD6 13 
A1BD6 C14 C14 C 0 1 N N N N N N 137.436 136.365 122.432 -4.295  3.776  -0.380 C14 A1BD6 14 
A1BD6 C15 C15 C 0 1 N N N N N N 137.568 136.897 123.767 -2.851  4.070  -0.062 C15 A1BD6 15 
A1BD6 C16 C16 C 0 1 N N N N N N 136.385 136.897 124.391 -1.984  2.884  -0.488 C16 A1BD6 16 
A1BD6 C17 C17 C 0 1 N N N N N N 135.990 137.357 125.813 -0.518  3.182  -0.166 C17 A1BD6 17 
A1BD6 C18 C18 C 0 1 N N R N N N 134.769 136.535 126.224 0.349   1.996  -0.591 C18 A1BD6 18 
A1BD6 C19 C19 C 0 1 N N N N N N 135.225 135.084 126.032 0.292   1.841  -2.112 C19 A1BD6 19 
A1BD6 C20 C20 C 0 1 N N R N N N 134.298 136.724 127.667 1.796   2.240  -0.157 C20 A1BD6 20 
A1BD6 C22 C21 C 0 1 N N S N N N 133.356 135.587 128.087 2.663   1.054  -0.582 C22 A1BD6 21 
A1BD6 C24 C22 C 0 1 N N S N N N 132.533 135.857 129.348 4.082   1.239  -0.040 C24 A1BD6 22 
A1BD6 C26 C23 C 0 1 N N R N N N 131.268 136.705 129.143 4.950   0.053  -0.465 C26 A1BD6 23 
A1BD6 C28 C24 C 0 1 N N R N N N 129.958 136.158 129.767 6.396   0.297  -0.031 C28 A1BD6 24 
A1BD6 O30 O1  O 0 1 N N N N N N 128.252 136.980 131.275 6.732   -2.130 0.098  O30 A1BD6 25 
A1BD6 O33 O2  O 0 1 N N N N N N 129.015 140.416 131.293 9.191   -2.201 2.045  O33 A1BD6 26 
A1BD6 O35 O3  O 0 1 N N N N N N 131.472 138.465 131.738 9.616   -0.357 -0.862 O35 A1BD6 27 
A1BD6 O36 O4  O 0 1 N N N N N N 126.823 138.654 131.039 7.694   -4.192 0.154  O36 A1BD6 28 
A1BD6 O37 O5  O 0 1 N N N N N N 129.960 134.777 130.013 6.449   0.441  1.390  O37 A1BD6 29 
A1BD6 O21 O6  O 0 1 N N N N N N 133.688 137.956 127.841 1.849   2.384  1.264  O21 A1BD6 30 
A1BD6 O23 O7  O 0 1 N N N N N N 132.465 135.381 127.054 2.108   -0.154 -0.058 O23 A1BD6 31 
A1BD6 O25 O8  O 0 1 N N N N N N 132.225 134.606 129.884 4.638   2.447  -0.564 O25 A1BD6 32 
A1BD6 O27 O9  O 0 1 N N N N N N 131.035 136.824 127.785 4.896   -0.091 -1.886 O27 A1BD6 33 
A1BD6 C29 C25 C 0 1 N N S N N N 129.700 136.885 131.066 7.264   -0.889 -0.456 C29 A1BD6 34 
A1BD6 C31 C26 C 0 1 N N N N N N 127.907 138.266 131.317 7.752   -2.991 0.269  C31 A1BD6 35 
A1BD6 C32 C27 C 0 1 N N R N N N 129.106 139.081 131.741 8.987   -2.191 0.631  C32 A1BD6 36 
A1BD6 C34 C28 C 0 1 N N R N N N 130.215 138.321 131.007 8.681   -0.758 0.141  C34 A1BD6 37 
A1BD6 H1  H1  H 0 1 N N N N N N 138.500 131.107 119.664 -8.592  -3.379 -2.411 H1  A1BD6 38 
A1BD6 H2  H2  H 0 1 N N N N N N 140.174 130.837 119.072 -10.346 -3.435 -2.115 H2  A1BD6 39 
A1BD6 H3  H3  H 0 1 N N N N N N 138.778 130.191 118.144 -9.366  -2.125 -1.413 H3  A1BD6 40 
A1BD6 H4  H4  H 0 1 N N N N N N 140.246 127.175 119.773 -11.174 -3.945 0.275  H4  A1BD6 41 
A1BD6 H5  H5  H 0 1 N N N N N N 139.784 127.925 118.207 -9.962  -4.218 1.551  H5  A1BD6 42 
A1BD6 H6  H6  H 0 1 N N N N N N 141.180 128.571 119.135 -10.146 -2.601 0.828  H6  A1BD6 43 
A1BD6 H7  H7  H 0 1 N N N N N N 139.939 128.359 121.875 -8.525  -5.767 -1.548 H7  A1BD6 44 
A1BD6 H8  H8  H 0 1 N N N N N N 140.923 129.693 121.183 -9.097  -6.117 0.101  H8  A1BD6 45 
A1BD6 H9  H9  H 0 1 N N N N N N 139.313 130.042 121.900 -10.266 -5.709 -1.178 H9  A1BD6 46 
A1BD6 H10 H10 H 0 1 N N N N N N 137.628 127.505 119.596 -7.023  -4.548 0.126  H10 A1BD6 47 
A1BD6 H11 H11 H 0 1 N N N N N N 135.780 128.690 120.847 -6.492  -2.373 1.032  H11 A1BD6 48 
A1BD6 H12 H12 H 0 1 N N N N N N 137.917 130.445 121.916 -9.378  -1.623 -0.008 H12 A1BD6 49 
A1BD6 H13 H13 H 0 1 N N N N N N 134.888 131.062 121.716 -7.055  -0.002 1.167  H13 A1BD6 50 
A1BD6 H14 H14 H 0 1 N N N N N N 136.005 132.276 123.744 -9.998  0.720  0.278  H14 A1BD6 51 
A1BD6 H15 H15 H 0 1 N N N N N N 137.312 134.223 122.811 -9.327  2.968  0.853  H15 A1BD6 52 
A1BD6 H16 H16 H 0 1 N N N N N N 136.521 133.434 120.024 -7.076  2.799  2.217  H16 A1BD6 53 
A1BD6 H17 H17 H 0 1 N N N N N N 138.129 132.724 120.395 -6.567  1.556  1.049  H17 A1BD6 54 
A1BD6 H18 H18 H 0 1 N N N N N N 139.056 134.779 119.943 -6.728  3.216  -0.786 H18 A1BD6 55 
A1BD6 H19 H19 H 0 1 N N N N N N 137.432 135.535 119.809 -7.238  4.459  0.382  H19 A1BD6 56 
A1BD6 H20 H20 H 0 1 N N N N N N 139.075 135.127 122.416 -4.913  4.119  1.569  H20 A1BD6 57 
A1BD6 H21 H21 H 0 1 N N N N N N 136.602 136.728 121.849 -4.583  3.506  -1.385 H21 A1BD6 58 
A1BD6 H22 H22 H 0 1 N N N N N N 138.277 136.277 124.335 -2.535  4.963  -0.602 H22 A1BD6 59 
A1BD6 H23 H23 H 0 1 N N N N N N 137.947 137.928 123.710 -2.741  4.235  1.009  H23 A1BD6 60 
A1BD6 H24 H24 H 0 1 N N N N N N 135.739 137.495 123.731 -2.300  1.991  0.052  H24 A1BD6 61 
A1BD6 H25 H25 H 0 1 N N N N N N 136.069 135.844 124.357 -2.094  2.718  -1.559 H25 A1BD6 62 
A1BD6 H26 H26 H 0 1 N N N N N N 136.820 137.177 126.513 -0.202  4.075  -0.705 H26 A1BD6 63 
A1BD6 H27 H27 H 0 1 N N N N N N 135.740 138.428 125.808 -0.408  3.347  0.906  H27 A1BD6 64 
A1BD6 H28 H28 H 0 1 N N N N N N 133.937 136.749 125.537 -0.023  1.086  -0.119 H28 A1BD6 65 
A1BD6 H29 H29 H 0 1 N N N N N N 134.406 134.402 126.305 -0.738  1.667  -2.421 H29 A1BD6 66 
A1BD6 H30 H30 H 0 1 N N N N N N 135.501 134.923 124.979 0.664   2.751  -2.583 H30 A1BD6 67 
A1BD6 H31 H31 H 0 1 N N N N N N 136.096 134.886 126.674 0.910   0.996  -2.415 H31 A1BD6 68 
A1BD6 H32 H32 H 0 1 N N N N N N 135.187 136.666 128.312 2.168   3.150  -0.628 H32 A1BD6 69 
A1BD6 H33 H33 H 0 1 N N N N N N 133.961 134.684 128.256 2.694   0.998  -1.670 H33 A1BD6 70 
A1BD6 H34 H34 H 0 1 N N N N N N 133.180 136.401 130.052 4.051   1.295  1.048  H34 A1BD6 71 
A1BD6 H35 H35 H 0 1 N N N N N N 131.455 137.698 129.578 4.577   -0.857 0.007  H35 A1BD6 72 
A1BD6 H36 H36 H 0 1 N N N N N N 129.138 136.402 129.076 6.768   1.207  -0.503 H36 A1BD6 73 
A1BD6 H37 H37 H 0 1 N N N N N N 128.151 140.570 130.929 9.336   -3.083 2.415  H37 A1BD6 74 
A1BD6 H38 H38 H 0 1 N N N N N N 131.768 139.366 131.685 10.523  -0.260 -0.538 H38 A1BD6 75 
A1BD6 H39 H39 H 0 1 N N N N N N 129.128 134.521 130.393 6.133   -0.332 1.876  H39 A1BD6 76 
A1BD6 H40 H40 H 0 1 N N N N N N 133.406 138.046 128.744 1.532   1.611  1.750  H40 A1BD6 77 
A1BD6 H41 H41 H 0 1 N N N N N N 131.867 134.680 127.286 2.050   -0.175 0.907  H41 A1BD6 78 
A1BD6 H42 H42 H 0 1 N N N N N N 131.711 134.718 130.675 4.696   2.467  -1.529 H42 A1BD6 79 
A1BD6 H43 H43 H 0 1 N N N N N N 130.255 137.347 127.642 5.213   0.682  -2.372 H43 A1BD6 80 
A1BD6 H44 H44 H 0 1 N N N N N N 130.179 136.350 131.899 7.313   -0.951 -1.543 H44 A1BD6 81 
A1BD6 H45 H45 H 0 1 N N N N N N 129.254 139.017 132.829 9.862   -2.591 0.119  H45 A1BD6 82 
A1BD6 H46 H46 H 0 1 N N N N N N 130.303 138.665 129.966 8.685   -0.055 0.973  H46 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 C01 C02 SING N N 1  
A1BD6 C03 C02 SING N N 2  
A1BD6 C02 C05 SING N N 3  
A1BD6 C02 C04 SING N N 4  
A1BD6 C05 C06 DOUB N Z 5  
A1BD6 C12 C11 SING N N 6  
A1BD6 C12 C13 SING N N 7  
A1BD6 C11 C10 SING N N 8  
A1BD6 C06 C07 SING N N 9  
A1BD6 C07 C08 DOUB N E 10 
A1BD6 C13 C14 DOUB N E 11 
A1BD6 C08 C09 SING N N 12 
A1BD6 C10 C09 DOUB N Z 13 
A1BD6 C14 C15 SING N N 14 
A1BD6 C15 C16 SING N N 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 O23 C22 SING N N 20 
A1BD6 C20 O21 SING N N 21 
A1BD6 C20 C22 SING N N 22 
A1BD6 O27 C26 SING N N 23 
A1BD6 C22 C24 SING N N 24 
A1BD6 C26 C24 SING N N 25 
A1BD6 C26 C28 SING N N 26 
A1BD6 C24 O25 SING N N 27 
A1BD6 C28 O37 SING N N 28 
A1BD6 C28 C29 SING N N 29 
A1BD6 C34 C29 SING N N 30 
A1BD6 C34 O35 SING N N 31 
A1BD6 C34 C32 SING N N 32 
A1BD6 O36 C31 DOUB N N 33 
A1BD6 C29 O30 SING N N 34 
A1BD6 O30 C31 SING N N 35 
A1BD6 O33 C32 SING N N 36 
A1BD6 C31 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 C06 H11 SING N N 48 
A1BD6 C07 H12 SING N N 49 
A1BD6 C08 H13 SING N N 50 
A1BD6 C09 H14 SING N N 51 
A1BD6 C10 H15 SING N N 52 
A1BD6 C11 H16 SING N N 53 
A1BD6 C11 H17 SING N N 54 
A1BD6 C12 H18 SING N N 55 
A1BD6 C12 H19 SING N N 56 
A1BD6 C13 H20 SING N N 57 
A1BD6 C14 H21 SING N N 58 
A1BD6 C15 H22 SING N N 59 
A1BD6 C15 H23 SING N N 60 
A1BD6 C16 H24 SING N N 61 
A1BD6 C16 H25 SING N N 62 
A1BD6 C17 H26 SING N N 63 
A1BD6 C17 H27 SING N N 64 
A1BD6 C18 H28 SING N N 65 
A1BD6 C19 H29 SING N N 66 
A1BD6 C19 H30 SING N N 67 
A1BD6 C19 H31 SING N N 68 
A1BD6 C20 H32 SING N N 69 
A1BD6 C22 H33 SING N N 70 
A1BD6 C24 H34 SING N N 71 
A1BD6 C26 H35 SING N N 72 
A1BD6 C28 H36 SING N N 73 
A1BD6 O33 H37 SING N N 74 
A1BD6 O35 H38 SING N N 75 
A1BD6 O37 H39 SING N N 76 
A1BD6 O21 H40 SING N N 77 
A1BD6 O23 H41 SING N N 78 
A1BD6 O25 H42 SING N N 79 
A1BD6 O27 H43 SING N N 80 
A1BD6 C29 H44 SING N N 81 
A1BD6 C32 H45 SING N N 82 
A1BD6 C34 H46 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)CCC\C=C\CC/C=C\C=C\C=C/C(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/h7-11,13,15,17-26,29-35H,5-6,12,14,16H2,1-4H3/b9-7-,10-8+,13-11+,17-15-/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1" 
A1BD6 InChIKey         InChI                1.06    HNVYPFKUDAIUDA-MBMKZMDZSA-N                                                                                                                                                                                                                      
A1BD6 SMILES_CANONICAL CACTVS               3.385   "C[C@H](CCC/C=C/CC/C=C\C=C\C=C/C(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](CCCC=CCCC=CC=CC=CC(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](CCC/C=C/CC/C=C\C=C\C=C/C(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(CCCC=CCCC=CC=CC=CC(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,10E,14Z,16E,18Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,14,16,18-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},10~{E},14~{Z},16~{E},18~{Z})-6,20,20-trimethyl-1,2,3,4,5-pentakis(oxidanyl)henicosa-10,14,16,18-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 
# 
