data_A1D91
# 
_chem_comp.id                                    A1D91 
_chem_comp.name                                  "(5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{R})-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                    2025-07-11 
_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                     A1D91 
_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        9IQN 
_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 
A1D91 C10  C1  C 0 1 N N N N N N -27.275 16.476 -11.261 -6.763 -1.398 -1.285 C10  A1D91 1  
A1D91 C13  C2  C 0 1 N N N N N N -30.234 11.776 -12.580 1.487  0.840  0.278  C13  A1D91 2  
A1D91 C15  C3  C 0 1 N N N N N N -29.961 10.786 -13.630 2.671  1.684  -0.117 C15  A1D91 3  
A1D91 C14  C4  C 0 1 N N N N N N -32.695 11.264 -12.908 0.082  2.297  -1.125 C14  A1D91 4  
A1D91 C12  C5  C 0 1 N N N N N N -31.553 11.954 -12.339 0.285  1.090  -0.246 C12  A1D91 5  
A1D91 C16  C6  C 0 1 N N N N N N -31.990 12.979 -11.249 -0.835 0.191  0.033  C16  A1D91 6  
A1D91 C11  C7  C 0 1 N N N N N N -26.202 16.181 -12.367 -7.697 -2.570 -0.977 C11  A1D91 7  
A1D91 C01  C8  C 0 1 N N R N N N -29.782 16.161 -11.259 -4.524 -0.395 -0.814 C01  A1D91 8  
A1D91 C02  C9  C 0 1 N N N N N N -30.026 17.191 -12.466 -5.133 0.892  -0.294 C02  A1D91 9  
A1D91 C03  C10 C 0 1 N N N N N N -31.397 17.905 -12.431 -5.230 1.060  1.211  C03  A1D91 10 
A1D91 C05  C11 C 0 1 N N N N N N -28.483 15.473 -11.406 -5.457 -1.568 -0.506 C05  A1D91 11 
A1D91 C06  C12 C 0 1 N N R N N N -31.067 15.273 -11.322 -3.177 -0.610 -0.114 C06  A1D91 12 
A1D91 C08  C13 C 0 1 N N N N N N -32.088 17.508 -11.119 -3.908 0.609  1.798  C08  A1D91 13 
A1D91 C18  C14 C 0 1 N N N N N N -30.937 13.970 -10.657 -2.192 0.473  -0.558 C18  A1D91 14 
A1D91 C20  C15 C 0 1 N N S N N N -28.917 11.020 -14.744 3.800  0.778  -0.613 C20  A1D91 15 
A1D91 C21  C16 C 0 1 N N S N N N -28.252 9.706  -15.257 4.985  1.625  -1.144 C21  A1D91 16 
A1D91 C22  C17 C 0 1 N N N N N N -27.833 10.084 -16.701 6.178  0.650  -0.982 C22  A1D91 17 
A1D91 C23  C18 C 0 1 N N R N N N -28.586 11.445 -17.005 5.694  -0.367 0.069  C23  A1D91 18 
A1D91 C24  C19 C 0 1 N N N N N N -29.159 8.456  -15.270 5.186  2.879  -0.292 C24  A1D91 19 
A1D91 C25  C20 C 0 1 N N N N N N -29.439 11.300 -18.265 6.642  -0.366 1.270  C25  A1D91 20 
A1D91 C26  C21 C 0 1 N N N N N N -27.674 12.691 -17.008 5.638  -1.766 -0.548 C26  A1D91 21 
A1D91 C27  C22 C 0 1 N N N N N N -28.350 14.012 -16.469 5.157  -2.769 0.503  C27  A1D91 22 
A1D91 O04  O1  O 0 1 N N N N N N -29.184 17.306 -13.343 -5.525 1.750  -1.048 O04  A1D91 23 
A1D91 O07  O2  O 0 1 N N N N N N -32.198 16.072 -10.935 -3.366 -0.533 1.326  O07  A1D91 24 
A1D91 O09  O3  O 0 1 N N N N N N -32.563 18.276 -10.229 -3.356 1.252  2.659  O09  A1D91 25 
A1D91 O17  O4  O 0 1 N N N N N N -33.159 12.951 -10.875 -0.671 -0.780 0.741  O17  A1D91 26 
A1D91 O19  O5  O 0 1 N N N N N N -29.488 11.578 -15.910 4.379  0.040  0.484  O19  A1D91 27 
A1D91 O28  O6  O 0 1 N N N N N N -28.383 14.181 -15.141 5.105  -4.075 -0.074 O28  A1D91 28 
A1D91 H102 H1  H 0 0 N N N N N N -27.641 17.507 -11.374 -6.549 -1.374 -2.353 H102 A1D91 29 
A1D91 H101 H2  H 0 0 N N N N N N -26.818 16.356 -10.268 -7.243 -0.465 -0.990 H101 A1D91 30 
A1D91 H131 H3  H 0 0 N N N N N N -29.458 12.310 -12.052 1.611  0.033  0.985  H131 A1D91 31 
A1D91 H152 H4  H 0 0 N N N N N N -29.651 9.868  -13.110 2.380  2.370  -0.913 H152 A1D91 32 
A1D91 H151 H5  H 0 0 N N N N N N -30.919 10.612 -14.142 3.016  2.254  0.746  H151 A1D91 33 
A1D91 H142 H6  H 0 0 N N N N N N -33.622 11.672 -12.478 0.361  2.051  -2.149 H142 A1D91 34 
A1D91 H141 H7  H 0 0 N N N N N N -32.703 11.406 -13.999 -0.965 2.596  -1.094 H141 A1D91 35 
A1D91 H143 H8  H 0 0 N N N N N N -32.626 10.190 -12.679 0.705  3.116  -0.766 H143 A1D91 36 
A1D91 H112 H9  H 0 0 N N N N N N -25.362 16.884 -12.261 -8.627 -2.450 -1.532 H112 A1D91 37 
A1D91 H111 H10 H 0 0 N N N N N N -25.834 15.150 -12.255 -7.217 -3.504 -1.272 H111 A1D91 38 
A1D91 H113 H11 H 0 0 N N N N N N -26.657 16.302 -13.361 -7.911 -2.594 0.091  H113 A1D91 39 
A1D91 H011 H12 H 0 0 N N N N N N -29.795 16.730 -10.318 -4.371 -0.320 -1.890 H011 A1D91 40 
A1D91 H031 H13 H 0 0 N N N N N N -32.008 17.588 -13.289 -5.408 2.107  1.457  H031 A1D91 41 
A1D91 H032 H14 H 0 0 N N N N N N -31.254 18.995 -12.466 -6.040 0.443  1.602  H032 A1D91 42 
A1D91 H052 H15 H 0 0 N N N N N N -28.399 14.699 -10.629 -5.672 -1.591 0.562  H052 A1D91 43 
A1D91 H051 H16 H 0 0 N N N N N N -28.439 15.002 -12.399 -4.977 -2.501 -0.801 H051 A1D91 44 
A1D91 H061 H17 H 0 0 N N N N N N -31.202 15.051 -12.391 -2.783 -1.591 -0.377 H061 A1D91 45 
A1D91 H181 H18 H 0 0 N N N N N N -29.925 13.572 -10.823 -2.543 1.446  -0.215 H181 A1D91 46 
A1D91 H182 H19 H 0 0 N N N N N N -31.112 14.090 -9.578  -2.121 0.476  -1.646 H182 A1D91 47 
A1D91 H201 H20 H 0 0 N N N N N N -28.128 11.678 -14.352 3.436  0.101  -1.385 H201 A1D91 48 
A1D91 H211 H21 H 0 0 N N N N N N -27.352 9.498  -14.659 4.838  1.887  -2.192 H211 A1D91 49 
A1D91 H222 H22 H 0 0 N N N N N N -26.744 10.223 -16.763 6.393  0.150  -1.926 H222 A1D91 50 
A1D91 H221 H23 H 0 0 N N N N N N -28.144 9.303  -17.411 7.058  1.182  -0.621 H221 A1D91 51 
A1D91 H243 H24 H 0 0 N N N N N N -28.590 7.594  -15.648 5.396  2.589  0.738  H243 A1D91 52 
A1D91 H241 H25 H 0 0 N N N N N N -29.508 8.246  -14.248 6.023  3.456  -0.685 H241 A1D91 53 
A1D91 H242 H26 H 0 0 N N N N N N -30.025 8.638  -15.923 4.281  3.486  -0.321 H242 A1D91 54 
A1D91 H251 H27 H 0 0 N N N N N N -29.958 12.248 -18.468 6.663  0.629  1.715  H251 A1D91 55 
A1D91 H253 H28 H 0 0 N N N N N N -28.793 11.045 -19.118 6.294  -1.088 2.009  H253 A1D91 56 
A1D91 H252 H29 H 0 0 N N N N N N -30.181 10.501 -18.116 7.645  -0.638 0.941  H252 A1D91 57 
A1D91 H261 H30 H 0 0 N N N N N N -26.798 12.475 -16.379 4.948  -1.764 -1.392 H261 A1D91 58 
A1D91 H262 H31 H 0 0 N N N N N N -27.347 12.872 -18.042 6.632  -2.051 -0.893 H262 A1D91 59 
A1D91 H272 H32 H 0 0 N N N N N N -27.802 14.864 -16.898 5.847  -2.771 1.346  H272 A1D91 60 
A1D91 H271 H33 H 0 0 N N N N N N -29.389 14.024 -16.831 4.163  -2.484 0.848  H271 A1D91 61 
A1D91 H1   H34 H 0 1 N N N N N N -28.810 15.005 -14.937 4.807  -4.763 0.537  H1   A1D91 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 
A1D91 C01 C02  SING N N 1  
A1D91 C02 O04  DOUB N N 2  
A1D91 C01 C05  SING N N 3  
A1D91 C01 C06  SING N N 4  
A1D91 C06 O07  SING N N 5  
A1D91 C03 C08  SING N N 6  
A1D91 C08 O09  DOUB N N 7  
A1D91 C08 O07  SING N N 8  
A1D91 C05 C10  SING N N 9  
A1D91 C10 C11  SING N N 10 
A1D91 C12 C13  DOUB N E 11 
A1D91 C12 C14  SING N N 12 
A1D91 C13 C15  SING N N 13 
A1D91 C16 C12  SING N N 14 
A1D91 C16 O17  DOUB N N 15 
A1D91 C06 C18  SING N N 16 
A1D91 C18 C16  SING N N 17 
A1D91 O19 C20  SING N N 18 
A1D91 C20 C21  SING N N 19 
A1D91 C21 C22  SING N N 20 
A1D91 C22 C23  SING N N 21 
A1D91 C15 C20  SING N N 22 
A1D91 C21 C24  SING N N 23 
A1D91 C23 C25  SING N N 24 
A1D91 C23 C26  SING N N 25 
A1D91 C26 C27  SING N N 26 
A1D91 C27 O28  SING N N 27 
A1D91 C02 C03  SING N N 28 
A1D91 C23 O19  SING N N 29 
A1D91 C10 H102 SING N N 30 
A1D91 C10 H101 SING N N 31 
A1D91 C13 H131 SING N N 32 
A1D91 C15 H152 SING N N 33 
A1D91 C15 H151 SING N N 34 
A1D91 C14 H142 SING N N 35 
A1D91 C14 H141 SING N N 36 
A1D91 C14 H143 SING N N 37 
A1D91 C11 H112 SING N N 38 
A1D91 C11 H111 SING N N 39 
A1D91 C11 H113 SING N N 40 
A1D91 C01 H011 SING N N 41 
A1D91 C03 H031 SING N N 42 
A1D91 C03 H032 SING N N 43 
A1D91 C05 H052 SING N N 44 
A1D91 C05 H051 SING N N 45 
A1D91 C06 H061 SING N N 46 
A1D91 C18 H181 SING N N 47 
A1D91 C18 H182 SING N N 48 
A1D91 C20 H201 SING N N 49 
A1D91 C21 H211 SING N N 50 
A1D91 C22 H222 SING N N 51 
A1D91 C22 H221 SING N N 52 
A1D91 C24 H243 SING N N 53 
A1D91 C24 H241 SING N N 54 
A1D91 C24 H242 SING N N 55 
A1D91 C25 H251 SING N N 56 
A1D91 C25 H253 SING N N 57 
A1D91 C25 H252 SING N N 58 
A1D91 C26 H261 SING N N 59 
A1D91 C26 H262 SING N N 60 
A1D91 C27 H272 SING N N 61 
A1D91 C27 H271 SING N N 62 
A1D91 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 
A1D91 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" 
A1D91 InChIKey         InChI                1.06  MVJVJKSGEMISOL-HXEGTYTISA-N                                                                                                                                                 
A1D91 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"                                                                                                
A1D91 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"                                                                                                            
A1D91 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"                                                                                                 
A1D91 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           A1D91 
_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~{R})-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 
A1D91 "Create component" 2024-07-17 PDBC 
A1D91 "Initial release"  2025-07-16 RCSB 
# 
