data_A1IAG
# 
_chem_comp.id                                    A1IAG 
_chem_comp.name                                  "(3-bromophenyl)-[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 Br O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3-Bromophenyl)[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                        425.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAG 
_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        9F8J 
_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 
A1IAG C11  C1  C  0 1 Y N N N N N 46.072 -14.100 14.422 1.874  -1.267 -0.061 C11  A1IAG 1  
A1IAG C12  C2  C  0 1 Y N N N N N 45.726 -14.250 15.767 0.928  -2.397 -0.069 C12  A1IAG 2  
A1IAG C13  C3  C  0 1 Y N N N N N 45.535 -13.202 16.631 0.145  -2.649 -1.200 C13  A1IAG 3  
A1IAG C21  C4  C  0 1 Y N N N N N 47.725 -14.780 10.878 5.005  1.084  0.310  C21  A1IAG 4  
A1IAG C22  C5  C  0 1 Y N N N N N 47.462 -14.023 9.748  5.024  2.425  -0.015 C22  A1IAG 5  
A1IAG C24  C6  C  0 1 Y N N N N N 46.572 -12.946 9.803  3.878  3.036  -0.515 C24  A1IAG 6  
A1IAG C25  C7  C  0 1 Y N N N N N 45.944 -12.630 10.989 2.726  2.310  -0.686 C25  A1IAG 7  
A1IAG C26  C8  C  0 1 Y N N N N N 46.216 -13.394 12.156 2.689  0.940  -0.359 C26  A1IAG 8  
A1IAG C15  C9  C  0 1 Y N N N N N 45.027 -14.765 18.390 -0.853 -4.521 -0.083 C15  A1IAG 9  
A1IAG C17  C10 C  0 1 Y N N N N N 45.219 -15.815 17.521 -0.073 -4.278 1.042  C17  A1IAG 10 
A1IAG C02  C11 C  0 1 N N N N N N 44.656 -12.068 13.713 0.248  0.390  -0.960 C02  A1IAG 11 
A1IAG C03  C12 C  0 1 Y N N N N N 43.393 -12.277 14.538 -0.817 0.767  -0.006 C03  A1IAG 12 
A1IAG C04  C13 C  0 1 Y N N N N N 42.853 -11.220 15.258 -0.533 0.869  1.357  C04  A1IAG 13 
A1IAG C05  C14 C  0 1 Y N N N N N 41.712 -11.388 16.011 -1.530 1.221  2.242  C05  A1IAG 14 
A1IAG C06  C15 C  0 1 Y N N N N N 41.100 -12.619 16.044 -2.811 1.472  1.783  C06  A1IAG 15 
A1IAG C07  C16 C  0 1 Y N N N N N 41.648 -13.662 15.327 -3.100 1.372  0.432  C07  A1IAG 16 
A1IAG C09  C17 C  0 1 Y N N N N N 42.792 -13.513 14.571 -2.109 1.027  -0.465 C09  A1IAG 17 
A1IAG C10  C18 C  0 1 Y N N N N N 45.632 -13.208 13.443 1.569  0.004  -0.467 C10  A1IAG 18 
A1IAG C14  C19 C  0 1 Y N N N N N 45.179 -13.460 17.949 -0.738 -3.706 -1.202 C14  A1IAG 19 
A1IAG C18  C20 C  0 1 Y N N N N N 45.558 -15.551 16.207 0.813  -3.223 1.053  C18  A1IAG 20 
A1IAG C20  C21 C  0 1 Y N N N N N 47.097 -14.453 12.070 3.838  0.331  0.141  C20  A1IAG 21 
A1IAG O01  O1  O  0 1 N N N N N N 44.880 -10.975 13.303 0.025  0.401  -2.158 O01  A1IAG 22 
A1IAG O16  O2  O  0 1 N N N N N N 44.665 -15.031 19.715 -1.725 -5.562 -0.090 O16  A1IAG 23 
A1IAG O23  O3  O  0 1 N N N N N N 48.105 -14.388 8.579  6.162  3.149  0.153  O23  A1IAG 24 
A1IAG S19  S1  S  0 1 Y N N N N N 47.197 -15.169 13.641 3.539  -1.370 0.475  S19  A1IAG 25 
A1IAG BR1  BR1 BR 0 0 N N N N N N 40.810 -15.380 15.379 -4.854 1.717  -0.185 BR1  A1IAG 26 
A1IAG H131 H1  H  0 0 N N N N N N 45.660 -12.185 16.290 0.234  -2.016 -2.070 H131 A1IAG 27 
A1IAG H211 H2  H  0 0 N N N N N N 48.410 -15.614 10.831 5.896  0.613  0.697  H211 A1IAG 28 
A1IAG H241 H3  H  0 0 N N N N N N 46.376 -12.361 8.916  3.895  4.086  -0.768 H241 A1IAG 29 
A1IAG H251 H4  H  0 0 N N N N N N 45.248 -11.805 11.031 1.841  2.793  -1.074 H251 A1IAG 30 
A1IAG H171 H5  H  0 0 N N N N N N 45.106 -16.834 17.862 -0.163 -4.916 1.908  H171 A1IAG 31 
A1IAG H041 H6  H  0 0 N N N N N N 43.334 -10.253 15.227 0.466  0.673  1.718  H041 A1IAG 32 
A1IAG H051 H7  H  0 0 N N N N N N 41.302 -10.560 16.570 -1.311 1.301  3.297  H051 A1IAG 33 
A1IAG H061 H8  H  0 0 N N N N N N 40.201 -12.767 16.624 -3.589 1.746  2.480  H061 A1IAG 34 
A1IAG H091 H9  H  0 0 N N N N N N 43.205 -14.345 14.020 -2.334 0.954  -1.518 H091 A1IAG 35 
A1IAG H141 H10 H  0 0 N N N N N N 45.020 -12.640 18.633 -1.343 -3.901 -2.076 H141 A1IAG 36 
A1IAG H181 H11 H  0 0 N N N N N N 45.693 -16.370 15.516 1.419  -3.035 1.928  H181 A1IAG 37 
A1IAG H161 H12 H  0 0 N N N N N N 44.570 -14.213 20.188 -2.609 -5.336 0.232  H161 A1IAG 38 
A1IAG H231 H13 H  0 0 N N N N N N 48.664 -15.138 8.745  6.241  3.561  1.024  H231 A1IAG 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 
A1IAG O23 C22  SING N N 1  
A1IAG C22 C24  DOUB Y N 2  
A1IAG C22 C21  SING Y N 3  
A1IAG C24 C25  SING Y N 4  
A1IAG C21 C20  DOUB Y N 5  
A1IAG C25 C26  DOUB Y N 6  
A1IAG C20 C26  SING Y N 7  
A1IAG C20 S19  SING Y N 8  
A1IAG C26 C10  SING Y N 9  
A1IAG O01 C02  DOUB N N 10 
A1IAG C10 C02  SING N N 11 
A1IAG C10 C11  DOUB Y N 12 
A1IAG S19 C11  SING Y N 13 
A1IAG C02 C03  SING N N 14 
A1IAG C11 C12  SING N N 15 
A1IAG C03 C09  DOUB Y N 16 
A1IAG C03 C04  SING Y N 17 
A1IAG C09 C07  SING Y N 18 
A1IAG C04 C05  DOUB Y N 19 
A1IAG C07 BR1  SING N N 20 
A1IAG C07 C06  DOUB Y N 21 
A1IAG C12 C18  DOUB Y N 22 
A1IAG C12 C13  SING Y N 23 
A1IAG C05 C06  SING Y N 24 
A1IAG C18 C17  SING Y N 25 
A1IAG C13 C14  DOUB Y N 26 
A1IAG C17 C15  DOUB Y N 27 
A1IAG C14 C15  SING Y N 28 
A1IAG C15 O16  SING N N 29 
A1IAG C13 H131 SING N N 30 
A1IAG C21 H211 SING N N 31 
A1IAG C24 H241 SING N N 32 
A1IAG C25 H251 SING N N 33 
A1IAG C17 H171 SING N N 34 
A1IAG C04 H041 SING N N 35 
A1IAG C05 H051 SING N N 36 
A1IAG C06 H061 SING N N 37 
A1IAG C09 H091 SING N N 38 
A1IAG C14 H141 SING N N 39 
A1IAG C18 H181 SING N N 40 
A1IAG O16 H161 SING N N 41 
A1IAG O23 H231 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 
A1IAG InChI            InChI                1.06  "InChI=1S/C21H13BrO3S/c22-14-3-1-2-13(10-14)20(25)19-17-9-8-16(24)11-18(17)26-21(19)12-4-6-15(23)7-5-12/h1-11,23-24H" 
A1IAG InChIKey         InChI                1.06  FZTODPPHGNNGPG-UHFFFAOYSA-N                                                                                           
A1IAG SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(Br)c4"                                                                        
A1IAG SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(Br)c4"                                                                        
A1IAG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                      
A1IAG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IAG 
_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-bromophenyl)-[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 
A1IAG "Create component" 2024-05-07 PDBE 
A1IAG "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAG 
_pdbx_chem_comp_synonyms.name         "(3-Bromophenyl)[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
