data_A1IAL
# 
_chem_comp.id                                    A1IAL 
_chem_comp.name                                  "(3-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](3-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                     A1IAL 
_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        9F8L 
_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 
A1IAL C12  C1  C 0 1 Y N N N N N 26.847 -10.794 -1.124 1.044  1.821  -0.042 C12  A1IAL 1  
A1IAL C11  C2  C 0 1 Y N N N N N 28.215 -11.079 -0.921 -0.354 1.354  -0.024 C11  A1IAL 2  
A1IAL C17  C3  C 0 1 Y N N N N N 24.659 -10.140 -0.403 2.908  2.846  1.075  C17  A1IAL 3  
A1IAL C15  C4  C 0 1 Y N N N N N 24.261 -10.188 -1.725 3.672  2.700  -0.076 C15  A1IAL 4  
A1IAL C13  C5  C 0 1 Y N N N N N 26.399 -10.823 -2.442 1.815  1.681  -1.200 C13  A1IAL 5  
A1IAL C14  C6  C 0 1 Y N N N N N 25.075 -10.545 -2.753 3.121  2.119  -1.212 C14  A1IAL 6  
A1IAL C10  C7  C 0 1 Y N N N N N 29.153 -10.557 -0.025 -0.769 0.132  -0.478 C10  A1IAL 7  
A1IAL C02  C8  C 0 1 N N N N N N 28.886 -9.473  1.012  0.141  -0.864 -1.042 C02  A1IAL 8  
A1IAL C03  C9  C 0 1 Y N N N N N 28.135 -8.217  0.596  0.873  -1.787 -0.147 C03  A1IAL 9  
A1IAL C04  C10 C 0 1 Y N N N N N 28.202 -7.776  -0.714 0.609  -1.791 1.224  C04  A1IAL 10 
A1IAL C05  C11 C 0 1 Y N N N N N 27.589 -6.608  -1.104 1.293  -2.653 2.055  C05  A1IAL 11 
A1IAL C06  C12 C 0 1 Y N N N N N 26.887 -5.925  -0.159 2.241  -3.516 1.535  C06  A1IAL 12 
A1IAL C07  C13 C 0 1 Y N N N N N 26.759 -6.399  1.133  2.510  -3.519 0.173  C07  A1IAL 13 
A1IAL C09  C14 C 0 1 Y N N N N N 27.429 -7.532  1.563  1.825  -2.662 -0.671 C09  A1IAL 14 
A1IAL C18  C15 C 0 1 Y N N N N N 25.998 -10.430 -0.112 1.602  2.411  1.097  C18  A1IAL 15 
A1IAL C20  C16 C 0 1 Y N N N N N 30.537 -12.125 -1.081 -2.859 1.011  0.221  C20  A1IAL 16 
A1IAL C21  C17 C 0 1 Y N N N N N 31.718 -12.795 -1.376 -4.242 0.972  0.419  C21  A1IAL 17 
A1IAL C22  C18 C 0 1 Y N N N N N 32.848 -12.475 -0.664 -4.969 -0.144 0.058  C22  A1IAL 18 
A1IAL C24  C19 C 0 1 Y N N N N N 32.832 -11.517 0.338  -4.325 -1.241 -0.508 C24  A1IAL 19 
A1IAL C25  C20 C 0 1 Y N N N N N 31.652 -10.833 0.599  -2.969 -1.215 -0.714 C25  A1IAL 20 
A1IAL C26  C21 C 0 1 Y N N N N N 30.448 -11.149 -0.100 -2.211 -0.086 -0.346 C26  A1IAL 21 
A1IAL O01  O1  O 0 1 N N N N N N 29.254 -9.582  2.171  0.297  -0.933 -2.247 O01  A1IAL 22 
A1IAL O08  O2  O 0 1 N N N N N N 26.022 -5.724  2.108  3.443  -4.369 -0.333 O08  A1IAL 23 
A1IAL O16  O3  O 0 1 N N N N N N 22.896 -9.925  -1.994 4.960  3.130  -0.093 O16  A1IAL 24 
A1IAL O23  O4  O 0 1 N N N N N N 34.037 -13.128 -0.917 -6.314 -0.173 0.256  O23  A1IAL 25 
A1IAL S19  S1  S 0 1 Y N N N N N 28.996 -12.346 -1.829 -1.704 2.286  0.590  S19  A1IAL 26 
A1IAL H171 H1  H 0 0 N N N N N N 23.960 -9.887  0.381  3.339  3.302  1.954  H171 A1IAL 27 
A1IAL H131 H2  H 0 0 N N N N N N 27.092 -11.065 -3.234 1.388  1.230  -2.083 H131 A1IAL 28 
A1IAL H141 H3  H 0 0 N N N N N N 24.708 -10.610 -3.767 3.718  2.011  -2.106 H141 A1IAL 29 
A1IAL H041 H4  H 0 0 N N N N N N 28.745 -8.359  -1.443 -0.131 -1.118 1.633  H041 A1IAL 30 
A1IAL H051 H5  H 0 0 N N N N N N 27.662 -6.247  -2.119 1.088  -2.655 3.116  H051 A1IAL 31 
A1IAL H061 H6  H 0 0 N N N N N N 26.418 -4.989  -0.425 2.773  -4.189 2.191  H061 A1IAL 32 
A1IAL H091 H7  H 0 0 N N N N N N 27.401 -7.859  2.592  2.030  -2.667 -1.732 H091 A1IAL 33 
A1IAL H181 H8  H 0 0 N N N N N N 26.359 -10.367 0.904  1.008  2.526  1.992  H181 A1IAL 34 
A1IAL H211 H9  H 0 0 N N N N N N 31.747 -13.550 -2.148 -4.746 1.821  0.858  H211 A1IAL 35 
A1IAL H241 H10 H 0 0 N N N N N N 33.725 -11.306 0.908  -4.896 -2.113 -0.789 H241 A1IAL 36 
A1IAL H251 H11 H 0 0 N N N N N N 31.645 -10.050 1.342  -2.478 -2.070 -1.153 H251 A1IAL 37 
A1IAL H081 H12 H 0 0 N N N N N N 26.056 -6.209  2.924  3.088  -5.227 -0.601 H081 A1IAL 38 
A1IAL H161 H13 H 0 0 N N N N N N 22.453 -9.689  -1.187 5.602  2.461  0.181  H161 A1IAL 39 
A1IAL H231 H14 H 0 0 N N N N N N 34.713 -12.790 -0.342 -6.828 0.161  -0.492 H231 A1IAL 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 
A1IAL C14 C13  DOUB Y N 1  
A1IAL C14 C15  SING Y N 2  
A1IAL C13 C12  SING Y N 3  
A1IAL O16 C15  SING N N 4  
A1IAL S19 C20  SING Y N 5  
A1IAL S19 C11  SING Y N 6  
A1IAL C15 C17  DOUB Y N 7  
A1IAL C21 C20  DOUB Y N 8  
A1IAL C21 C22  SING Y N 9  
A1IAL C12 C11  SING N N 10 
A1IAL C12 C18  DOUB Y N 11 
A1IAL C05 C04  DOUB Y N 12 
A1IAL C05 C06  SING Y N 13 
A1IAL C20 C26  SING Y N 14 
A1IAL C11 C10  DOUB Y N 15 
A1IAL O23 C22  SING N N 16 
A1IAL C04 C03  SING Y N 17 
A1IAL C22 C24  DOUB Y N 18 
A1IAL C17 C18  SING Y N 19 
A1IAL C06 C07  DOUB Y N 20 
A1IAL C26 C10  SING Y N 21 
A1IAL C26 C25  DOUB Y N 22 
A1IAL C10 C02  SING N N 23 
A1IAL C24 C25  SING Y N 24 
A1IAL C03 C02  SING N N 25 
A1IAL C03 C09  DOUB Y N 26 
A1IAL C02 O01  DOUB N N 27 
A1IAL C07 C09  SING Y N 28 
A1IAL C07 O08  SING N N 29 
A1IAL C17 H171 SING N N 30 
A1IAL C13 H131 SING N N 31 
A1IAL C14 H141 SING N N 32 
A1IAL C04 H041 SING N N 33 
A1IAL C05 H051 SING N N 34 
A1IAL C06 H061 SING N N 35 
A1IAL C09 H091 SING N N 36 
A1IAL C18 H181 SING N N 37 
A1IAL C21 H211 SING N N 38 
A1IAL C24 H241 SING N N 39 
A1IAL C25 H251 SING N N 40 
A1IAL O08 H081 SING N N 41 
A1IAL O16 H161 SING N N 42 
A1IAL O23 H231 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 
A1IAL InChI            InChI                1.06  "InChI=1S/C21H14O4S/c22-14-6-4-12(5-7-14)21-19(17-9-8-16(24)11-18(17)26-21)20(25)13-2-1-3-15(23)10-13/h1-11,22-24H" 
A1IAL InChIKey         InChI                1.06  DWFBIALOCDMBGC-UHFFFAOYSA-N                                                                                         
A1IAL SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(O)c4"                                                                       
A1IAL SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(O)c4"                                                                       
A1IAL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                     
A1IAL SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IAL 
_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        "(3-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 
A1IAL "Create component" 2024-05-07 PDBE 
A1IAL "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAL 
_pdbx_chem_comp_synonyms.name         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-hydroxyphenyl)methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
