data_A1IAJ
# 
_chem_comp.id                                    A1IAJ 
_chem_comp.name                                  "(2-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](2-hydroxyphenyl)methanone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-07 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        362.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAJ 
_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        9F8Q 
_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 
A1IAJ C10  C1  C 0 1 Y N N N N N 10.727 16.876 22.450 1.185  -2.582 -2.344 C10  A1IAJ 1  
A1IAJ C13  C2  C 0 1 Y N N N N N 10.574 14.194 23.171 1.377  -3.105 0.376  C13  A1IAJ 2  
A1IAJ C17  C3  C 0 1 Y N N N N N 14.201 16.632 25.079 1.325  1.607  0.066  C17  A1IAJ 3  
A1IAJ C20  C4  C 0 1 Y N N N N N 15.917 17.070 23.025 4.041  2.160  0.106  C20  A1IAJ 4  
A1IAJ C22  C5  C 0 1 Y N N N N N 15.635 18.111 23.890 3.434  1.587  1.217  C22  A1IAJ 5  
A1IAJ C26  C6  C 0 1 Y N N N N N 11.747 17.001 29.773 -4.031 1.433  -0.339 C26  A1IAJ 6  
A1IAJ C02  C7  C 0 1 Y N N N N N 10.602 16.369 30.242 -4.882 0.388  -0.041 C02  A1IAJ 7  
A1IAJ C03  C8  C 0 1 Y N N N N N 9.949  15.403 29.471 -4.369 -0.815 0.433  C03  A1IAJ 8  
A1IAJ C04  C9  C 0 1 Y N N N N N 10.406 15.115 28.200 -3.016 -0.968 0.606  C04  A1IAJ 9  
A1IAJ C05  C10 C 0 1 Y N N N N N 11.559 15.775 27.710 -2.132 0.088  0.306  C05  A1IAJ 10 
A1IAJ C06  C11 C 0 1 Y N N N N N 12.153 15.604 26.371 -0.674 0.121  0.421  C06  A1IAJ 11 
A1IAJ C07  C12 C 0 1 N N N N N N 11.564 14.632 25.392 0.117  -1.015 0.896  C07  A1IAJ 12 
A1IAJ C08  C13 C 0 1 Y N N N N N 11.107 15.120 24.047 0.713  -1.956 -0.074 C08  A1IAJ 13 
A1IAJ C09  C14 C 0 1 Y N N N N N 11.180 16.459 23.687 0.618  -1.706 -1.445 C09  A1IAJ 14 
A1IAJ C11  C15 C 0 1 Y N N N N N 10.221 15.934 21.594 1.845  -3.714 -1.895 C11  A1IAJ 15 
A1IAJ C12  C16 C 0 1 Y N N N N N 10.124 14.603 21.922 1.942  -3.976 -0.543 C12  A1IAJ 16 
A1IAJ C16  C17 C 0 1 Y N N N N N 13.263 16.490 26.244 -0.119 1.313  0.044  C16  A1IAJ 17 
A1IAJ C18  C18 C 0 1 Y N N N N N 14.476 15.600 24.207 1.939  2.188  -1.048 C18  A1IAJ 18 
A1IAJ C19  C19 C 0 1 Y N N N N N 15.358 15.807 23.156 3.289  2.461  -1.024 C19  A1IAJ 19 
A1IAJ C23  C20 C 0 1 Y N N N N N 14.732 17.900 24.907 2.084  1.311  1.202  C23  A1IAJ 20 
A1IAJ C25  C21 C 0 1 Y N N N N N 12.205 16.736 28.501 -2.650 1.290  -0.173 C25  A1IAJ 21 
A1IAJ O01  O1  O 0 1 N N N N N N 10.106 16.629 31.505 -6.223 0.535  -0.210 O01  A1IAJ 22 
A1IAJ O14  O2  O 0 1 N N N N N N 10.484 12.851 23.525 1.477  -3.358 1.705  O14  A1IAJ 23 
A1IAJ O15  O3  O 0 1 N N N N N N 11.395 13.477 25.742 0.285  -1.184 2.090  O15  A1IAJ 24 
A1IAJ O21  O4  O 0 1 N N N N N N 16.845 17.295 22.001 5.371  2.431  0.126  O21  A1IAJ 25 
A1IAJ S24  S1  S 0 1 Y N N N N N 13.554 17.326 27.690 -1.355 2.444  -0.467 S24  A1IAJ 26 
A1IAJ H101 H1  H 0 0 N N N N N N 10.771 17.917 22.166 1.110  -2.388 -3.404 H101 A1IAJ 27 
A1IAJ H221 H2  H 0 0 N N N N N N 16.114 19.071 23.770 4.022  1.355  2.093  H221 A1IAJ 28 
A1IAJ H261 H3  H 0 0 N N N N N N 12.277 17.699 30.404 -4.434 2.365  -0.707 H261 A1IAJ 29 
A1IAJ H031 H4  H 0 0 N N N N N N 9.090  14.883 29.868 -5.037 -1.630 0.666  H031 A1IAJ 30 
A1IAJ H041 H5  H 0 0 N N N N N N 9.889  14.393 27.585 -2.626 -1.905 0.975  H041 A1IAJ 31 
A1IAJ H091 H6  H 0 0 N N N N N N 11.593 17.179 24.378 0.101  -0.826 -1.800 H091 A1IAJ 32 
A1IAJ H111 H7  H 0 0 N N N N N N 9.883  16.251 20.618 2.287  -4.396 -2.607 H111 A1IAJ 33 
A1IAJ H121 H8  H 0 0 N N N N N N 9.707  13.891 21.225 2.458  -4.861 -0.200 H121 A1IAJ 34 
A1IAJ H181 H9  H 0 0 N N N N N N 14.008 14.636 24.341 1.356  2.422  -1.926 H181 A1IAJ 35 
A1IAJ H191 H10 H 0 0 N N N N N N 15.601 15.013 22.465 3.764  2.909  -1.883 H191 A1IAJ 36 
A1IAJ H231 H11 H 0 0 N N N N N N 14.442 18.710 25.560 1.614  0.866  2.066  H231 A1IAJ 37 
A1IAJ H011 H12 H 0 0 N N N N N N 10.635 17.299 31.922 -6.539 0.282  -1.088 H011 A1IAJ 38 
A1IAJ H141 H13 H 0 0 N N N N N N 10.791 12.737 24.417 0.746  -3.882 2.062  H141 A1IAJ 39 
A1IAJ H211 H14 H 0 0 N N N N N N 17.140 18.197 22.033 5.587  3.313  0.458  H211 A1IAJ 40 
# 
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 
A1IAJ C11 C12  DOUB Y N 1  
A1IAJ C11 C10  SING Y N 2  
A1IAJ C12 C13  SING Y N 3  
A1IAJ O21 C20  SING N N 4  
A1IAJ C10 C09  DOUB Y N 5  
A1IAJ C20 C19  DOUB Y N 6  
A1IAJ C20 C22  SING Y N 7  
A1IAJ C19 C18  SING Y N 8  
A1IAJ C13 O14  SING N N 9  
A1IAJ C13 C08  DOUB Y N 10 
A1IAJ C09 C08  SING Y N 11 
A1IAJ C22 C23  DOUB Y N 12 
A1IAJ C08 C07  SING N N 13 
A1IAJ C18 C17  DOUB Y N 14 
A1IAJ C23 C17  SING Y N 15 
A1IAJ C17 C16  SING N N 16 
A1IAJ C07 O15  DOUB N N 17 
A1IAJ C07 C06  SING N N 18 
A1IAJ C16 C06  DOUB Y N 19 
A1IAJ C16 S24  SING Y N 20 
A1IAJ C06 C05  SING Y N 21 
A1IAJ S24 C25  SING Y N 22 
A1IAJ C05 C04  DOUB Y N 23 
A1IAJ C05 C25  SING Y N 24 
A1IAJ C04 C03  SING Y N 25 
A1IAJ C25 C26  DOUB Y N 26 
A1IAJ C03 C02  DOUB Y N 27 
A1IAJ C26 C02  SING Y N 28 
A1IAJ C02 O01  SING N N 29 
A1IAJ C10 H101 SING N N 30 
A1IAJ C22 H221 SING N N 31 
A1IAJ C26 H261 SING N N 32 
A1IAJ C03 H031 SING N N 33 
A1IAJ C04 H041 SING N N 34 
A1IAJ C09 H091 SING N N 35 
A1IAJ C11 H111 SING N N 36 
A1IAJ C12 H121 SING N N 37 
A1IAJ C18 H181 SING N N 38 
A1IAJ C19 H191 SING N N 39 
A1IAJ C23 H231 SING N N 40 
A1IAJ O01 H011 SING N N 41 
A1IAJ O14 H141 SING N N 42 
A1IAJ O21 H211 SING N N 43 
# 
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 
A1IAJ InChI            InChI                1.06  "InChI=1S/C21H14O4S/c22-13-7-5-12(6-8-13)21-19(16-10-9-14(23)11-18(16)26-21)20(25)15-3-1-2-4-17(15)24/h1-11,22-24H" 
A1IAJ InChIKey         InChI                1.06  OQGOSHZJAKDQGK-UHFFFAOYSA-N                                                                                         
A1IAJ SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4O"                                                                         
A1IAJ SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4O"                                                                         
A1IAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)O"                                                                     
A1IAJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IAJ 
_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-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAJ "Create component" 2024-05-07 PDBE 
A1IAJ "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAJ 
_pdbx_chem_comp_synonyms.name         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](2-hydroxyphenyl)methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
