data_A1D90
# 
_chem_comp.id                                    A1D90 
_chem_comp.name                                  "(5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{S})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H34 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-10-06 
_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                        394.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D90 
_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        9IQL 
_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 
A1D90 C01  C1  C 0 1 N N R N N N 3.438  -20.376 -15.036 4.498  0.499  -0.453 C01  A1D90 1  
A1D90 C02  C2  C 0 1 N N N N N N 4.327  -20.334 -16.305 4.323  -0.889 -1.035 C02  A1D90 2  
A1D90 C03  C3  C 0 1 N N N N N N 4.901  -18.932 -16.686 4.007  -2.016 -0.069 C03  A1D90 3  
A1D90 C05  C4  C 0 1 N N N N N N 1.965  -20.663 -15.455 5.773  0.547  0.391  C05  A1D90 4  
A1D90 C06  C5  C 0 1 N N R N N N 3.519  -19.104 -14.245 3.283  0.810  0.430  C06  A1D90 5  
A1D90 C08  C6  C 0 1 N N N N N N 4.256  -17.761 -15.975 2.945  -1.504 0.884  C08  A1D90 6  
A1D90 C10  C7  C 0 1 N N N N N N 1.752  -22.126 -15.829 6.990  0.334  -0.512 C10  A1D90 7  
A1D90 C11  C8  C 0 1 N N N N N N 0.574  -22.732 -15.039 8.266  0.382  0.331  C11  A1D90 8  
A1D90 C12  C9  C 0 1 N N N N N N 5.601  -18.791 -11.092 -0.454 1.538  -0.202 C12  A1D90 9  
A1D90 C13  C10 C 0 1 N N N N N N 6.001  -20.068 -11.044 -1.489 1.915  0.551  C13  A1D90 10 
A1D90 C14  C11 C 0 1 N N N N N N 5.807  -17.769 -10.128 -0.642 1.302  -1.679 C14  A1D90 11 
A1D90 C15  C12 C 0 1 N N N N N N 6.744  -20.420 -9.823  -2.816 2.223  -0.093 C15  A1D90 12 
A1D90 C16  C13 C 0 1 N N N N N N 4.801  -18.325 -12.256 0.864  1.354  0.406  C16  A1D90 13 
A1D90 C18  C14 C 0 1 N N N N N N 4.882  -19.152 -13.496 2.033  0.928  -0.444 C18  A1D90 14 
A1D90 C20  C15 C 0 1 N N S N N N 6.338  -21.668 -9.017  -3.909 1.375  0.561  C20  A1D90 15 
A1D90 C21  C16 C 0 1 N N S N N N 7.231  -22.078 -7.859  -5.288 1.772  -0.002 C21  A1D90 16 
A1D90 C22  C17 C 0 1 N N N N N N 6.202  -22.525 -6.773  -5.842 0.459  -0.606 C22  A1D90 17 
A1D90 C23  C18 C 0 1 N N S N N N 4.742  -22.188 -7.350  -5.009 -0.618 0.135  C23  A1D90 18 
A1D90 C24  C19 C 0 1 N N N N N N 8.163  -21.018 -7.328  -5.135 2.838  -1.089 C24  A1D90 19 
A1D90 C25  C20 C 0 1 N N N N N N 4.014  -23.359 -7.972  -5.598 -0.894 1.520  C25  A1D90 20 
A1D90 C26  C21 C 0 1 N N N N N N 3.879  -21.450 -6.309  -4.940 -1.906 -0.686 C26  A1D90 21 
A1D90 C27  C22 C 0 1 N N N N N N 2.581  -20.670 -6.786  -4.220 -2.988 0.122  C27  A1D90 22 
A1D90 O04  O1  O 0 1 N N N N N N 4.530  -21.373 -16.935 4.431  -1.090 -2.220 O04  A1D90 23 
A1D90 O07  O2  O 0 1 N N N N N N 3.322  -18.004 -14.965 3.102  -0.264 1.394  O07  A1D90 24 
A1D90 O09  O3  O 0 1 N N N N N N 4.453  -16.592 -16.257 1.990  -2.183 1.178  O09  A1D90 25 
A1D90 O17  O4  O 0 1 N N N N N N 4.061  -17.353 -12.107 1.015  1.544  1.594  O17  A1D90 26 
A1D90 O19  O5  O 0 1 N N N N N N 5.011  -21.376 -8.448  -3.703 -0.013 0.250  O19  A1D90 27 
A1D90 O28  O6  O 0 1 N N N N N N 1.485  -20.906 -6.056  -4.156 -4.192 -0.646 O28  A1D90 28 
A1D90 H011 H1  H 0 0 N N N N N N 3.781  -21.209 -14.404 4.563  1.229  -1.259 H011 A1D90 29 
A1D90 H031 H2  H 0 0 N N N N N N 4.765  -18.791 -17.768 3.628  -2.879 -0.617 H031 A1D90 30 
A1D90 H032 H3  H 0 0 N N N N N N 5.975  -18.927 -16.447 4.903  -2.292 0.486  H032 A1D90 31 
A1D90 H052 H4  H 0 0 N N N N N N 1.301  -20.411 -14.615 5.849  1.519  0.879  H052 A1D90 32 
A1D90 H051 H5  H 0 0 N N N N N N 1.714  -20.035 -16.322 5.739  -0.238 1.146  H051 A1D90 33 
A1D90 H061 H6  H 0 0 N N N N N N 2.743  -19.165 -13.468 3.448  1.749  0.959  H061 A1D90 34 
A1D90 H101 H7  H 0 0 N N N N N N 1.536  -22.194 -16.905 6.914  -0.638 -1.001 H101 A1D90 35 
A1D90 H102 H8  H 0 0 N N N N N N 2.667  -22.692 -15.602 7.024  1.118  -1.268 H102 A1D90 36 
A1D90 H111 H9  H 0 0 N N N N N N 0.442  -23.785 -15.327 9.132  0.230  -0.312 H111 A1D90 37 
A1D90 H113 H10 H 0 0 N N N N N N 0.785  -22.670 -13.961 8.342  1.353  0.819  H113 A1D90 38 
A1D90 H112 H11 H 0 0 N N N N N N -0.346 -22.172 -15.265 8.232  -0.403 1.087  H112 A1D90 39 
A1D90 H131 H12 H 0 0 N N N N N N 5.796  -20.778 -11.832 -1.376 2.000  1.622  H131 A1D90 40 
A1D90 H143 H13 H 0 0 N N N N N N 5.348  -16.834 -10.480 -0.906 2.241  -2.166 H143 A1D90 41 
A1D90 H142 H14 H 0 0 N N N N N N 5.347  -18.067 -9.174  0.285  0.919  -2.106 H142 A1D90 42 
A1D90 H141 H15 H 0 0 N N N N N N 6.886  -17.615 -9.982  -1.440 0.576  -1.831 H141 A1D90 43 
A1D90 H152 H16 H 0 0 N N N N N N 7.795  -20.558 -10.117 -3.048 3.280  0.039  H152 A1D90 44 
A1D90 H151 H17 H 0 0 N N N N N N 6.664  -19.560 -9.142  -2.766 1.993  -1.157 H151 A1D90 45 
A1D90 H181 H18 H 0 0 N N N N N N 5.116  -20.193 -13.227 2.204  1.670  -1.224 H181 A1D90 46 
A1D90 H182 H19 H 0 0 N N N N N N 5.673  -18.756 -14.149 1.817  -0.037 -0.902 H182 A1D90 47 
A1D90 H201 H20 H 0 0 N N N N N N 6.254  -22.516 -9.712  -3.894 1.521  1.641  H201 A1D90 48 
A1D90 H211 H21 H 0 0 N N N N N N 7.821  -22.956 -8.159  -5.938 2.129  0.796  H211 A1D90 49 
A1D90 H222 H22 H 0 0 N N N N N N 6.295  -23.605 -6.585  -6.904 0.348  -0.387 H222 A1D90 50 
A1D90 H221 H23 H 0 0 N N N N N N 6.376  -21.974 -5.837  -5.662 0.418  -1.681 H221 A1D90 51 
A1D90 H242 H24 H 0 0 N N N N N N 8.754  -21.431 -6.497  -4.521 2.447  -1.899 H242 A1D90 52 
A1D90 H243 H25 H 0 0 N N N N N N 8.839  -20.689 -8.131  -6.119 3.106  -1.475 H243 A1D90 53 
A1D90 H241 H26 H 0 0 N N N N N N 7.576  -20.160 -6.969  -4.658 3.722  -0.665 H241 A1D90 54 
A1D90 H251 H27 H 0 0 N N N N N N 3.030  -23.028 -8.335  -6.622 -1.252 1.415  H251 A1D90 55 
A1D90 H253 H28 H 0 0 N N N N N N 4.603  -23.751 -8.814  -4.999 -1.652 2.025  H253 A1D90 56 
A1D90 H252 H29 H 0 0 N N N N N N 3.880  -24.149 -7.219  -5.592 0.024  2.108  H252 A1D90 57 
A1D90 H261 H30 H 0 0 N N N N N N 3.550  -22.200 -5.575  -5.950 -2.241 -0.923 H261 A1D90 58 
A1D90 H262 H31 H 0 0 N N N N N N 4.531  -20.715 -5.815  -4.393 -1.719 -1.610 H262 A1D90 59 
A1D90 H271 H32 H 0 0 N N N N N N 2.795  -19.592 -6.744  -3.211 -2.653 0.359  H271 A1D90 60 
A1D90 H272 H33 H 0 0 N N N N N N 2.369  -20.961 -7.825  -4.767 -3.175 1.046  H272 A1D90 61 
A1D90 H1   H34 H 0 1 N N N N N N 0.758  -20.404 -6.405  -3.711 -4.923 -0.194 H1   A1D90 62 
# 
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 
A1D90 C01 C02  SING N N 1  
A1D90 C02 O04  DOUB N N 2  
A1D90 C01 C05  SING N N 3  
A1D90 C01 C06  SING N N 4  
A1D90 C06 O07  SING N N 5  
A1D90 C03 C08  SING N N 6  
A1D90 C08 O09  DOUB N N 7  
A1D90 C08 O07  SING N N 8  
A1D90 C05 C10  SING N N 9  
A1D90 C10 C11  SING N N 10 
A1D90 C12 C13  DOUB N E 11 
A1D90 C12 C14  SING N N 12 
A1D90 C13 C15  SING N N 13 
A1D90 C16 C12  SING N N 14 
A1D90 C16 O17  DOUB N N 15 
A1D90 C06 C18  SING N N 16 
A1D90 C18 C16  SING N N 17 
A1D90 O19 C20  SING N N 18 
A1D90 C20 C21  SING N N 19 
A1D90 C21 C22  SING N N 20 
A1D90 C22 C23  SING N N 21 
A1D90 C15 C20  SING N N 22 
A1D90 C21 C24  SING N N 23 
A1D90 C23 C25  SING N N 24 
A1D90 C23 C26  SING N N 25 
A1D90 C26 C27  SING N N 26 
A1D90 C27 O28  SING N N 27 
A1D90 C02 C03  SING N N 28 
A1D90 C23 O19  SING N N 29 
A1D90 C01 H011 SING N N 30 
A1D90 C03 H031 SING N N 31 
A1D90 C03 H032 SING N N 32 
A1D90 C05 H052 SING N N 33 
A1D90 C05 H051 SING N N 34 
A1D90 C06 H061 SING N N 35 
A1D90 C10 H101 SING N N 36 
A1D90 C10 H102 SING N N 37 
A1D90 C11 H111 SING N N 38 
A1D90 C11 H113 SING N N 39 
A1D90 C11 H112 SING N N 40 
A1D90 C13 H131 SING N N 41 
A1D90 C14 H143 SING N N 42 
A1D90 C14 H142 SING N N 43 
A1D90 C14 H141 SING N N 44 
A1D90 C15 H152 SING N N 45 
A1D90 C15 H151 SING N N 46 
A1D90 C18 H181 SING N N 47 
A1D90 C18 H182 SING N N 48 
A1D90 C20 H201 SING N N 49 
A1D90 C21 H211 SING N N 50 
A1D90 C22 H222 SING N N 51 
A1D90 C22 H221 SING N N 52 
A1D90 C24 H242 SING N N 53 
A1D90 C24 H243 SING N N 54 
A1D90 C24 H241 SING N N 55 
A1D90 C25 H251 SING N N 56 
A1D90 C25 H253 SING N N 57 
A1D90 C25 H252 SING N N 58 
A1D90 C26 H261 SING N N 59 
A1D90 C26 H262 SING N N 60 
A1D90 C27 H271 SING N N 61 
A1D90 C27 H272 SING N N 62 
A1D90 O28 H1   SING N N 63 
# 
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 
A1D90 InChI            InChI                1.06  "InChI=1S/C22H34O6/c1-5-6-16-18(25)12-21(26)27-20(16)11-17(24)14(2)7-8-19-15(3)13-22(4,28-19)9-10-23/h7,15-16,19-20,23H,5-6,8-13H2,1-4H3/b14-7+/t15-,16-,19-,20+,22+/m0/s1" 
A1D90 InChIKey         InChI                1.06  MVJVJKSGEMISOL-KHRHQXNTSA-N                                                                                                                                                 
A1D90 SMILES_CANONICAL CACTVS               3.385 "CCC[C@@H]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O[C@](C)(CCO)C[C@@H]2C)OC(=O)CC1=O"                                                                                                 
A1D90 SMILES           CACTVS               3.385 "CCC[CH]1[CH](CC(=O)C(C)=CC[CH]2O[C](C)(CCO)C[CH]2C)OC(=O)CC1=O"                                                                                                            
A1D90 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H]1[C@H](OC(=O)CC1=O)CC(=O)/C(=C/C[C@H]2[C@H](C[C@@](O2)(C)CCO)C)/C"                                                                                                
A1D90 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1C(OC(=O)CC1=O)CC(=O)C(=CCC2C(CC(O2)(C)CCO)C)C"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D90 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{S})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D90 "Create component" 2024-07-17 PDBC 
A1D90 "Initial release"  2025-07-16 RCSB 
A1D90 "Modify synonyms"  2025-10-06 PDBC 
# 
