data_A1IAI
# 
_chem_comp.id                                    A1IAI 
_chem_comp.name                                  "(4-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](4-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                     A1IAI 
_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        9F8P 
_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 
A1IAI C1  C1  C 0 1 Y N N N N N 11.935 17.421 29.725 4.166  1.033  0.624  C1  A1IAI 1  
A1IAI C2  C2  C 0 1 Y N N N N N 10.787 16.836 30.219 4.944  -0.004 0.151  C2  A1IAI 2  
A1IAI C3  C3  C 0 1 Y N N N N N 10.103 15.884 29.481 4.362  -1.031 -0.585 C3  A1IAI 3  
A1IAI C4  C4  C 0 1 Y N N N N N 10.565 15.512 28.229 3.014  -1.018 -0.844 C4  A1IAI 4  
A1IAI C5  C5  C 0 1 Y N N N N N 11.698 16.100 27.694 2.205  0.033  -0.369 C5  A1IAI 5  
A1IAI C6  C6  C 0 1 Y N N N N N 12.381 17.046 28.464 2.790  1.058  0.373  C6  A1IAI 6  
A1IAI C8  C7  C 0 1 Y N N N N N 13.412 16.769 26.218 0.289  1.365  0.056  C8  A1IAI 7  
A1IAI C10 C8  C 0 1 Y N N N N N 14.692 15.987 24.221 -1.753 2.191  1.215  C10 A1IAI 8  
A1IAI C11 C9  C 0 1 Y N N N N N 15.552 16.228 23.159 -3.069 2.595  1.187  C11 A1IAI 9  
A1IAI C12 C10 C 0 1 Y N N N N N 16.029 17.513 22.923 -3.769 2.609  -0.013 C12 A1IAI 10 
A1IAI C13 C11 C 0 1 Y N N N N N 15.623 18.550 23.746 -3.145 2.214  -1.190 C13 A1IAI 11 
A1IAI C15 C12 C 0 1 N N N N N N 11.704 15.013 25.427 -0.088 -0.706 -1.274 C15 A1IAI 12 
A1IAI C16 C13 C 0 1 Y N N N N N 11.265 15.458 24.079 -0.825 -1.762 -0.551 C16 A1IAI 13 
A1IAI C17 C14 C 0 1 Y N N N N N 10.724 14.507 23.217 -1.555 -2.719 -1.262 C17 A1IAI 14 
A1IAI C18 C15 C 0 1 Y N N N N N 10.219 14.877 21.979 -2.240 -3.702 -0.584 C18 A1IAI 15 
A1IAI C19 C16 C 0 1 Y N N N N N 10.242 16.208 21.588 -2.208 -3.743 0.805  C19 A1IAI 16 
A1IAI C20 C17 C 0 1 Y N N N N N 10.781 17.163 22.438 -1.484 -2.793 1.515  C20 A1IAI 17 
A1IAI C21 C18 C 0 1 Y N N N N N 11.276 16.788 23.679 -0.790 -1.810 0.845  C21 A1IAI 18 
A1IAI C14 C19 C 0 1 Y N N N N N 14.747 18.309 24.785 -1.829 1.808  -1.173 C14 A1IAI 19 
A1IAI C7  C20 C 0 1 Y N N N N N 12.299 15.962 26.385 0.764  0.227  -0.537 C7  A1IAI 20 
A1IAI C9  C21 C 0 1 Y N N N N N 14.281 17.024 25.045 -1.121 1.793  0.033  C9  A1IAI 21 
A1IAI O1  O1  O 0 1 N N N N N N 11.510 13.849 25.767 -0.189 -0.612 -2.484 O1  A1IAI 22 
A1IAI O2  O2  O 0 1 N N N N N N 9.710  16.556 20.382 -2.885 -4.714 1.469  O2  A1IAI 23 
A1IAI O3  O3  O 0 1 N N N N N N 10.299 17.198 31.439 6.280  -0.022 0.404  O3  A1IAI 24 
A1IAI O4  O4  O 0 1 N N N N N N 16.968 17.745 21.964 -5.067 3.008  -0.035 O4  A1IAI 25 
A1IAI S1  S1  S 0 1 Y N N N N N 13.737 17.721 27.637 1.581  2.243  0.849  S1  A1IAI 26 
A1IAI H1  H1  H 0 1 N N N N N N 12.475 18.154 30.306 4.622  1.829  1.194  H1  A1IAI 27 
A1IAI H2  H2  H 0 1 N N N N N N 9.208  15.431 29.882 4.972  -1.842 -0.954 H2  A1IAI 28 
A1IAI H3  H3  H 0 1 N N N N N N 10.037 14.757 27.666 2.571  -1.819 -1.416 H3  A1IAI 29 
A1IAI H4  H4  H 0 1 N N N N N N 14.340 14.983 24.407 -1.208 2.185  2.148  H4  A1IAI 30 
A1IAI H5  H5  H 0 1 N N N N N N 15.852 15.415 22.514 -3.558 2.902  2.100  H5  A1IAI 31 
A1IAI H6  H6  H 0 1 N N N N N N 15.993 19.550 23.574 -3.693 2.226  -2.121 H6  A1IAI 32 
A1IAI H8  H7  H 0 1 N N N N N N 10.697 13.470 23.516 -1.581 -2.687 -2.341 H8  A1IAI 33 
A1IAI H9  H8  H 0 1 N N N N N N 9.807  14.128 21.319 -2.804 -4.442 -1.132 H9  A1IAI 34 
A1IAI H10 H9  H 0 1 N N N N N N 10.815 18.199 22.134 -1.461 -2.828 2.595  H10 A1IAI 35 
A1IAI H11 H10 H 0 1 N N N N N N 11.675 17.541 24.343 -0.228 -1.072 1.398  H11 A1IAI 36 
A1IAI H7  H11 H 0 1 N N N N N N 14.418 19.130 25.405 -1.346 1.501  -2.088 H7  A1IAI 37 
A1IAI H12 H12 H 0 1 N N N N N N 9.798  17.493 20.255 -2.368 -5.515 1.630  H12 A1IAI 38 
A1IAI H13 H13 H 0 1 N N N N N N 10.867 17.854 31.826 6.518  -0.477 1.223  H13 A1IAI 39 
A1IAI H14 H14 H 0 1 N N N N N N 17.175 18.672 21.941 -5.184 3.956  -0.183 H14 A1IAI 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 
A1IAI O2  C19 SING N N 1  
A1IAI C19 C18 DOUB Y N 2  
A1IAI C19 C20 SING Y N 3  
A1IAI O4  C12 SING N N 4  
A1IAI C18 C17 SING Y N 5  
A1IAI C20 C21 DOUB Y N 6  
A1IAI C12 C11 DOUB Y N 7  
A1IAI C12 C13 SING Y N 8  
A1IAI C11 C10 SING Y N 9  
A1IAI C17 C16 DOUB Y N 10 
A1IAI C21 C16 SING Y N 11 
A1IAI C13 C14 DOUB Y N 12 
A1IAI C16 C15 SING N N 13 
A1IAI C10 C9  DOUB Y N 14 
A1IAI C14 C9  SING Y N 15 
A1IAI C9  C8  SING N N 16 
A1IAI C15 O1  DOUB N N 17 
A1IAI C15 C7  SING N N 18 
A1IAI C8  C7  DOUB Y N 19 
A1IAI C8  S1  SING Y N 20 
A1IAI C7  C5  SING Y N 21 
A1IAI S1  C6  SING Y N 22 
A1IAI C5  C4  DOUB Y N 23 
A1IAI C5  C6  SING Y N 24 
A1IAI C4  C3  SING Y N 25 
A1IAI C6  C1  DOUB Y N 26 
A1IAI C3  C2  DOUB Y N 27 
A1IAI C1  C2  SING Y N 28 
A1IAI C2  O3  SING N N 29 
A1IAI C1  H1  SING N N 30 
A1IAI C3  H2  SING N N 31 
A1IAI C4  H3  SING N N 32 
A1IAI C10 H4  SING N N 33 
A1IAI C11 H5  SING N N 34 
A1IAI C13 H6  SING N N 35 
A1IAI C17 H8  SING N N 36 
A1IAI C18 H9  SING N N 37 
A1IAI C20 H10 SING N N 38 
A1IAI C21 H11 SING N N 39 
A1IAI C14 H7  SING N N 40 
A1IAI O2  H12 SING N N 41 
A1IAI O3  H13 SING N N 42 
A1IAI O4  H14 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 
A1IAI InChI            InChI                1.06  "InChI=1S/C21H14O4S/c22-14-5-1-12(2-6-14)20(25)19-17-10-9-16(24)11-18(17)26-21(19)13-3-7-15(23)8-4-13/h1-11,22-24H" 
A1IAI InChIKey         InChI                1.06  CTMKIRXPVZYQJP-UHFFFAOYSA-N                                                                                         
A1IAI SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4"                                                                     
A1IAI SMILES           CACTVS               3.385 "Oc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4"                                                                     
A1IAI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)O)O"                                                                     
A1IAI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)O)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IAI 
_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        "(4-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 
A1IAI "Create component" 2024-05-07 PDBE 
A1IAI "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAI 
_pdbx_chem_comp_synonyms.name         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3- yl](4-hydroxyphenyl)methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
