data_A1IAE
# 
_chem_comp.id                                    A1IAE 
_chem_comp.name                                  "(4-chlorophenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H13 Cl O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(4-Chlorophenyl)[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]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                        380.844 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAE 
_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        9F8I 
_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 
A1IAE C1  C1  C  0 1 Y N N N N N 47.751 -14.442 10.835 4.479  0.020  -0.771 C1  A1IAE 1  
A1IAE C2  C2  C  0 1 Y N N N N N 47.404 -13.925 9.593  4.976  -1.148 -0.228 C2  A1IAE 2  
A1IAE C3  C3  C  0 1 Y N N N N N 46.324 -13.065 9.466  4.180  -1.918 0.614  C3  A1IAE 3  
A1IAE C4  C4  C  0 1 Y N N N N N 45.586 -12.714 10.579 2.900  -1.521 0.909  C4  A1IAE 4  
A1IAE C5  C5  C  0 1 Y N N N N N 45.907 -13.212 11.836 2.376  -0.332 0.364  C5  A1IAE 5  
A1IAE C6  C6  C  0 1 Y N N N N N 47.001 -14.081 11.946 3.176  0.438  -0.480 C6  A1IAE 6  
A1IAE C7  C7  C  0 1 Y N N N N N 45.290 -12.975 13.110 1.049  0.256  0.554  C7  A1IAE 7  
A1IAE C8  C8  C  0 1 Y N N N N N 45.907 -13.645 14.132 0.864  1.429  -0.126 C8  A1IAE 8  
A1IAE C9  C9  C  0 1 Y N N N N N 45.596 -13.624 15.573 -0.379 2.221  -0.104 C9  A1IAE 9  
A1IAE C10 C10 C  0 1 Y N N N N N 45.518 -14.802 16.305 -0.997 2.521  1.114  C10 A1IAE 10 
A1IAE C11 C11 C  0 1 Y N N N N N 45.148 -14.785 17.638 -2.158 3.262  1.130  C11 A1IAE 11 
A1IAE C12 C12 C  0 1 Y N N N N N 44.852 -13.580 18.259 -2.716 3.710  -0.062 C12 A1IAE 12 
A1IAE C13 C13 C  0 1 Y N N N N N 44.925 -12.399 17.540 -2.104 3.414  -1.274 C13 A1IAE 13 
A1IAE C14 C14 C  0 1 Y N N N N N 45.296 -12.425 16.209 -0.939 2.679  -1.300 C14 A1IAE 14 
A1IAE C15 C15 C  0 1 N N N N N N 44.129 -12.091 13.306 0.018  -0.352 1.394  C15 A1IAE 15 
A1IAE C16 C16 C  0 1 Y N N N N N 42.864 -12.577 13.897 -1.013 -1.220 0.785  C16 A1IAE 16 
A1IAE O1  O1  O  0 1 N N N N N N 48.138 -14.215 8.489  6.243  -1.546 -0.517 O1  A1IAE 17 
A1IAE O2  O2  O  0 1 N N N N N N 44.514 -13.534 19.579 -3.861 4.439  -0.041 O2  A1IAE 18 
A1IAE C17 C17 C  0 1 Y N N N N N 42.645 -13.907 14.235 -0.937 -1.556 -0.568 C17 A1IAE 19 
A1IAE C18 C18 C  0 1 Y N N N N N 41.447 -14.301 14.799 -1.902 -2.365 -1.130 C18 A1IAE 20 
A1IAE O3  O3  O  0 1 N N N N N N 44.179 -10.932 12.977 0.009  -0.145 2.594  O3  A1IAE 21 
A1IAE C19 C19 C  0 1 Y N N N N N 40.468 -13.359 15.022 -2.944 -2.846 -0.354 C19 A1IAE 22 
A1IAE C20 C20 C  0 1 Y N N N N N 40.657 -12.038 14.695 -3.025 -2.516 0.989  C20 A1IAE 23 
A1IAE C21 C21 C  0 1 Y N N N N N 41.855 -11.650 14.133 -2.063 -1.712 1.563  C21 A1IAE 24 
A1IAE S1  S1  S  0 1 Y N N N N N 47.261 -14.594 13.591 2.305  1.866  -1.022 S1  A1IAE 25 
A1IAE CL1 CL1 CL 0 0 N N N N N N 38.981 -13.838 15.777 -4.155 -3.864 -1.069 CL1 A1IAE 26 
A1IAE H1  H1  H  0 1 N N N N N N 48.591 -15.114 10.935 5.101  0.617  -1.421 H1  A1IAE 27 
A1IAE H2  H2  H  0 1 N N N N N N 46.060 -12.670 8.496  4.571  -2.832 1.037  H2  A1IAE 28 
A1IAE H3  H3  H  0 1 N N N N N N 44.747 -12.043 10.471 2.289  -2.125 1.564  H3  A1IAE 29 
A1IAE H4  H4  H  0 1 N N N N N N 45.749 -15.743 15.828 -0.565 2.173  2.040  H4  A1IAE 30 
A1IAE H5  H5  H  0 1 N N N N N N 45.090 -15.709 18.195 -2.637 3.494  2.069  H5  A1IAE 31 
A1IAE H6  H6  H  0 1 N N N N N N 44.692 -11.459 18.018 -2.541 3.764  -2.198 H6  A1IAE 32 
A1IAE H7  H7  H  0 1 N N N N N N 45.354 -11.500 15.655 -0.463 2.454  -2.242 H7  A1IAE 33 
A1IAE H8  H8  H  0 1 N N N N N N 48.840 -14.811 8.722  6.910  -1.209 0.096  H8  A1IAE 34 
A1IAE H9  H9  H  0 1 N N N N N N 44.505 -14.415 19.935 -3.719 5.393  0.022  H9  A1IAE 35 
A1IAE H10 H10 H  0 1 N N N N N N 43.418 -14.639 14.055 -0.125 -1.181 -1.174 H10 A1IAE 36 
A1IAE H11 H11 H  0 1 N N N N N N 41.280 -15.335 15.062 -1.844 -2.626 -2.176 H11 A1IAE 37 
A1IAE H12 H12 H  0 1 N N N N N N 39.877 -11.313 14.876 -3.841 -2.893 1.588  H12 A1IAE 38 
A1IAE H13 H13 H  0 1 N N N N N N 42.011 -10.613 13.873 -2.124 -1.460 2.612  H13 A1IAE 39 
# 
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 
A1IAE O1  C2  SING N N 1  
A1IAE C3  C2  DOUB Y N 2  
A1IAE C3  C4  SING Y N 3  
A1IAE C2  C1  SING Y N 4  
A1IAE C4  C5  DOUB Y N 5  
A1IAE C1  C6  DOUB Y N 6  
A1IAE C5  C6  SING Y N 7  
A1IAE C5  C7  SING Y N 8  
A1IAE C6  S1  SING Y N 9  
A1IAE O3  C15 DOUB N N 10 
A1IAE C7  C15 SING N N 11 
A1IAE C7  C8  DOUB Y N 12 
A1IAE C15 C16 SING N N 13 
A1IAE S1  C8  SING Y N 14 
A1IAE C16 C21 DOUB Y N 15 
A1IAE C16 C17 SING Y N 16 
A1IAE C8  C9  SING N N 17 
A1IAE C21 C20 SING Y N 18 
A1IAE C17 C18 DOUB Y N 19 
A1IAE C20 C19 DOUB Y N 20 
A1IAE C18 C19 SING Y N 21 
A1IAE C19 CL1 SING N N 22 
A1IAE C9  C14 DOUB Y N 23 
A1IAE C9  C10 SING Y N 24 
A1IAE C14 C13 SING Y N 25 
A1IAE C10 C11 DOUB Y N 26 
A1IAE C13 C12 DOUB Y N 27 
A1IAE C11 C12 SING Y N 28 
A1IAE C12 O2  SING N N 29 
A1IAE C1  H1  SING N N 30 
A1IAE C3  H2  SING N N 31 
A1IAE C4  H3  SING N N 32 
A1IAE C10 H4  SING N N 33 
A1IAE C11 H5  SING N N 34 
A1IAE C13 H6  SING N N 35 
A1IAE C14 H7  SING N N 36 
A1IAE O1  H8  SING N N 37 
A1IAE O2  H9  SING N N 38 
A1IAE C17 H10 SING N N 39 
A1IAE C18 H11 SING N N 40 
A1IAE C20 H12 SING N N 41 
A1IAE C21 H13 SING N N 42 
# 
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 
A1IAE InChI            InChI                1.06  "InChI=1S/C21H13ClO3S/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/h1-11,23-24H" 
A1IAE InChIKey         InChI                1.06  MAHGILUQSRQUDZ-UHFFFAOYSA-N                                                                                           
A1IAE SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(Cl)cc4"                                                                        
A1IAE SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(Cl)cc4"                                                                        
A1IAE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)Cl)O"                                                                      
A1IAE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)Cl)O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IAE 
_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-chlorophenyl)-[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 
A1IAE "Create component" 2024-05-07 PDBE 
A1IAE "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAE 
_pdbx_chem_comp_synonyms.name         "(4-Chlorophenyl)[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
