data_A1IET
# 
_chem_comp.id                                    A1IET 
_chem_comp.name                                  "(2~{R},3~{R})-2-[(2~{S},3~{R})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H22 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        482.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IET 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IET C10  C1  C 0 1 N N R N N N ? ? ? 2.621  -1.521 -1.223 C10  A1IET 1  
A1IET O21  O1  O 0 1 N N N N N N ? ? ? -3.878 2.898  -1.090 O21  A1IET 2  
A1IET C23  C2  C 0 1 Y N N N N N ? ? ? -6.165 1.404  -0.325 C23  A1IET 3  
A1IET C24  C3  C 0 1 Y N N N N N ? ? ? -7.208 0.540  -0.043 C24  A1IET 4  
A1IET C27  C4  C 0 1 Y N N N N N ? ? ? -4.577 -0.367 0.210  C27  A1IET 5  
A1IET O28  O2  O 0 1 N N N N N N ? ? ? -3.304 -0.810 0.342  O28  A1IET 6  
A1IET O31  O3  O 0 1 N N N N N N ? ? ? -1.334 2.045  -0.854 O31  A1IET 7  
A1IET C01  C5  C 0 1 N N N N N N ? ? ? 7.877  0.560  -1.444 C01  A1IET 8  
A1IET C03  C6  C 0 1 Y N N N N N ? ? ? 6.101  1.172  0.014  C03  A1IET 9  
A1IET C04  C7  C 0 1 Y N N N N N ? ? ? 5.474  2.049  0.895  C04  A1IET 10 
A1IET C05  C8  C 0 1 Y N N N N N ? ? ? 4.255  1.707  1.457  C05  A1IET 11 
A1IET C06  C9  C 0 1 Y N N N N N ? ? ? 3.664  0.497  1.144  C06  A1IET 12 
A1IET C07  C10 C 0 1 Y N N N N N ? ? ? 4.286  -0.374 0.269  C07  A1IET 13 
A1IET C08  C11 C 0 1 Y N N N N N ? ? ? 5.503  -0.039 -0.296 C08  A1IET 14 
A1IET C09  C12 C 0 1 N N S N N N ? ? ? 3.638  -1.691 -0.069 C09  A1IET 15 
A1IET C11  C13 C 0 1 Y N N N N N ? ? ? 1.326  -1.289 -0.469 C11  A1IET 16 
A1IET C12  C14 C 0 1 Y N N N N N ? ? ? 1.545  -1.673 0.846  C12  A1IET 17 
A1IET C14  C15 C 0 1 Y N N N N N ? ? ? 0.504  -1.546 1.769  C14  A1IET 18 
A1IET C15  C16 C 0 1 Y N N N N N ? ? ? -0.724 -1.051 1.367  C15  A1IET 19 
A1IET C16  C17 C 0 1 Y N N N N N ? ? ? -0.929 -0.679 0.051  C16  A1IET 20 
A1IET C17  C18 C 0 1 Y N N N N N ? ? ? 0.100  -0.799 -0.866 C17  A1IET 21 
A1IET C18  C19 C 0 1 N N R N N N ? ? ? -2.270 -0.145 -0.383 C18  A1IET 22 
A1IET C19  C20 C 0 1 N N R N N N ? ? ? -2.337 1.362  -0.099 C19  A1IET 23 
A1IET C20  C21 C 0 1 N N N N N N ? ? ? -3.716 1.838  -0.522 C20  A1IET 24 
A1IET C22  C22 C 0 1 Y N N N N N ? ? ? -4.841 0.951  -0.207 C22  A1IET 25 
A1IET C25  C23 C 0 1 Y N N N N N ? ? ? -6.943 -0.763 0.362  C25  A1IET 26 
A1IET C26  C24 C 0 1 Y N N N N N ? ? ? -5.635 -1.213 0.491  C26  A1IET 27 
A1IET C33  C25 C 0 1 N N N N N N ? ? ? 2.539  -2.792 -2.071 C33  A1IET 28 
A1IET O02  O4  O 0 1 N N N N N N ? ? ? 7.295  1.506  -0.545 O02  A1IET 29 
A1IET O13  O5  O 0 1 N N N N N N ? ? ? 2.813  -2.147 1.017  O13  A1IET 30 
A1IET O29  O6  O 0 1 N N N N N N ? ? ? -7.972 -1.603 0.635  O29  A1IET 31 
A1IET O30  O7  O 0 1 N N N N N N ? ? ? -6.419 2.676  -0.718 O30  A1IET 32 
A1IET O32  O8  O 0 1 N N N N N N ? ? ? 0.698  -1.909 3.065  O32  A1IET 33 
A1IET O34  O9  O 0 1 N N N N N N ? ? ? 1.628  -2.585 -3.152 O34  A1IET 34 
A1IET O35  O10 O 0 1 N N N N N N ? ? ? 6.057  3.238  1.203  O35  A1IET 35 
A1IET H101 H1  H 0 0 N N N N N N ? ? ? 2.872  -0.659 -1.840 H101 A1IET 36 
A1IET H241 H2  H 0 0 N N N N N N ? ? ? -8.229 0.879  -0.136 H241 A1IET 37 
A1IET H311 H3  H 0 0 N N N N N N ? ? ? -1.324 3.003  -0.719 H311 A1IET 38 
A1IET H012 H4  H 0 0 N N N N N N ? ? ? 8.051  -0.380 -0.920 H012 A1IET 39 
A1IET H013 H5  H 0 0 N N N N N N ? ? ? 7.199  0.389  -2.280 H013 A1IET 40 
A1IET H011 H6  H 0 0 N N N N N N ? ? ? 8.824  0.948  -1.817 H011 A1IET 41 
A1IET H051 H7  H 0 0 N N N N N N ? ? ? 3.766  2.385  2.141  H051 A1IET 42 
A1IET H061 H8  H 0 0 N N N N N N ? ? ? 2.713  0.232  1.583  H061 A1IET 43 
A1IET H081 H9  H 0 0 N N N N N N ? ? ? 5.985  -0.719 -0.982 H081 A1IET 44 
A1IET H091 H10 H 0 0 N N N N N N ? ? ? 4.391  -2.437 -0.325 H091 A1IET 45 
A1IET H151 H11 H 0 0 N N N N N N ? ? ? -1.525 -0.955 2.084  H151 A1IET 46 
A1IET H171 H12 H 0 0 N N N N N N ? ? ? -0.058 -0.509 -1.894 H171 A1IET 47 
A1IET H181 H13 H 0 0 N N N N N N ? ? ? -2.403 -0.321 -1.451 H181 A1IET 48 
A1IET H191 H14 H 0 0 N N N N N N ? ? ? -2.190 1.546  0.965  H191 A1IET 49 
A1IET H261 H15 H 0 0 N N N N N N ? ? ? -5.444 -2.228 0.807  H261 A1IET 50 
A1IET H331 H16 H 0 0 N N N N N N ? ? ? 3.527  -3.028 -2.468 H331 A1IET 51 
A1IET H332 H17 H 0 0 N N N N N N ? ? ? 2.189  -3.619 -1.454 H332 A1IET 52 
A1IET H291 H18 H 0 0 N N N N N N ? ? ? -8.279 -2.111 -0.130 H291 A1IET 53 
A1IET H301 H19 H 0 0 N N N N N N ? ? ? -6.481 3.308  0.011  H301 A1IET 54 
A1IET H321 H20 H 0 0 N N N N N N ? ? ? 0.486  -2.833 3.250  H321 A1IET 55 
A1IET H341 H21 H 0 0 N N N N N N ? ? ? 1.527  -3.352 -3.733 H341 A1IET 56 
A1IET H351 H22 H 0 0 N N N N N N ? ? ? 5.806  3.963  0.614  H351 A1IET 57 
# 
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 
A1IET O32 C14  SING N N 1  
A1IET C05 C06  DOUB Y N 2  
A1IET C05 C04  SING Y N 3  
A1IET C14 C15  DOUB Y N 4  
A1IET C14 C12  SING Y N 5  
A1IET O29 C25  SING N N 6  
A1IET O35 C04  SING N N 7  
A1IET C15 C16  SING Y N 8  
A1IET C06 C07  SING Y N 9  
A1IET C04 C03  DOUB Y N 10 
A1IET C26 C25  DOUB Y N 11 
A1IET C26 C27  SING Y N 12 
A1IET C25 C24  SING Y N 13 
A1IET O13 C12  SING N N 14 
A1IET O13 C09  SING N N 15 
A1IET C12 C11  DOUB Y N 16 
A1IET O28 C27  SING N N 17 
A1IET O28 C18  SING N N 18 
A1IET C27 C22  DOUB Y N 19 
A1IET C16 C18  SING N N 20 
A1IET C16 C17  DOUB Y N 21 
A1IET C24 C23  DOUB Y N 22 
A1IET C07 C09  SING N N 23 
A1IET C07 C08  DOUB Y N 24 
A1IET C18 C19  SING N N 25 
A1IET C03 C08  SING Y N 26 
A1IET C03 O02  SING N N 27 
A1IET C09 C10  SING N N 28 
A1IET C11 C17  SING Y N 29 
A1IET C11 C10  SING N N 30 
A1IET C22 C23  SING Y N 31 
A1IET C22 C20  SING N N 32 
A1IET C23 O30  SING N N 33 
A1IET O02 C01  SING N N 34 
A1IET C10 C33  SING N N 35 
A1IET C20 C19  SING N N 36 
A1IET C20 O21  DOUB N N 37 
A1IET C19 O31  SING N N 38 
A1IET C33 O34  SING N N 39 
A1IET C10 H101 SING N N 40 
A1IET C24 H241 SING N N 41 
A1IET O31 H311 SING N N 42 
A1IET C01 H012 SING N N 43 
A1IET C01 H013 SING N N 44 
A1IET C01 H011 SING N N 45 
A1IET C05 H051 SING N N 46 
A1IET C06 H061 SING N N 47 
A1IET C08 H081 SING N N 48 
A1IET C09 H091 SING N N 49 
A1IET C15 H151 SING N N 50 
A1IET C17 H171 SING N N 51 
A1IET C18 H181 SING N N 52 
A1IET C19 H191 SING N N 53 
A1IET C26 H261 SING N N 54 
A1IET C33 H331 SING N N 55 
A1IET C33 H332 SING N N 56 
A1IET O29 H291 SING N N 57 
A1IET O30 H301 SING N N 58 
A1IET O32 H321 SING N N 59 
A1IET O34 H341 SING N N 60 
A1IET O35 H351 SING N N 61 
# 
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 
A1IET InChI            InChI                1.06  "InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1" 
A1IET InChIKey         InChI                1.06  BMLIIPOXVWESJG-KEDVUCMTSA-N                                                                                                                                                                 
A1IET SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O"                                                                                                              
A1IET SMILES           CACTVS               3.385 "COc1cc(ccc1O)[CH]2Oc3c(O)cc(cc3[CH]2CO)[CH]4Oc5cc(O)cc(O)c5C(=O)[CH]4O"                                                                                                                    
A1IET SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)[C@@H]2[C@H](c3cc(cc(c3O2)O)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO"                                                                                                          
A1IET SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C2C(c3cc(cc(c3O2)O)C4C(C(=O)c5c(cc(cc5O4)O)O)O)CO"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IET 
_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        "(2~{R},3~{R})-2-[(2~{S},3~{R})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-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 
A1IET "Create component"   2024-06-14 PDBE 
A1IET "Modify coordinates" 2025-03-27 RCSB 
A1IET "Initial release"    2025-04-02 RCSB 
# 
