data_A1IAH
# 
_chem_comp.id                                    A1IAH 
_chem_comp.name                                  "[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-(3-propan-2-ylphenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)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                        388.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAH 
_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        9F8K 
_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 
A1IAH C1  C1  C 0 1 N N N N N N 39.024 -20.688 12.932 4.569  -4.257 0.114  C1  A1IAH 1  
A1IAH C2  C2  C 0 1 N N N N N N 40.490 -20.500 13.269 4.461  -2.763 0.422  C2  A1IAH 2  
A1IAH C3  C3  C 0 1 N N N N N N 41.322 -21.711 12.840 5.644  -2.025 -0.208 C3  A1IAH 3  
A1IAH C4  C4  C 0 1 Y N N N N N 40.693 -20.230 14.751 3.173  -2.225 -0.145 C4  A1IAH 4  
A1IAH C5  C5  C 0 1 Y N N N N N 39.771 -20.674 15.688 2.929  -2.310 -1.505 C5  A1IAH 5  
A1IAH C6  C6  C 0 1 Y N N N N N 39.963 -20.430 17.036 1.749  -1.818 -2.034 C6  A1IAH 6  
A1IAH C7  C7  C 0 1 Y N N N N N 41.083 -19.743 17.464 0.807  -1.240 -1.209 C7  A1IAH 7  
A1IAH C8  C8  C 0 1 Y N N N N N 42.027 -19.298 16.549 1.047  -1.151 0.163  C8  A1IAH 8  
A1IAH C9  C9  C 0 1 N N N N N N 43.226 -18.564 17.032 0.042  -0.532 1.055  C9  A1IAH 9  
A1IAH C10 C10 C 0 1 Y N N N N N 44.361 -18.249 16.144 -1.152 0.093  0.487  C10 A1IAH 10 
A1IAH C11 C11 C 0 1 Y N N N N N 45.097 -19.073 15.241 -1.175 1.380  0.024  C11 A1IAH 11 
A1IAH C12 C12 C 0 1 Y N N N N N 44.924 -20.468 14.823 -0.018 2.294  0.040  C12 A1IAH 12 
A1IAH C13 C13 C 0 1 Y N N N N N 45.276 -20.855 13.532 0.317  3.021  -1.107 C13 A1IAH 13 
A1IAH C14 C14 C 0 1 Y N N N N N 45.119 -22.166 13.118 1.398  3.874  -1.087 C14 A1IAH 14 
A1IAH C15 C15 C 0 1 Y N N N N N 44.609 -23.110 13.995 2.155  4.014  0.069  C15 A1IAH 15 
A1IAH C16 C16 C 0 1 Y N N N N N 44.261 -22.741 15.286 1.826  3.293  1.211  C16 A1IAH 16 
A1IAH C17 C17 C 0 1 Y N N N N N 44.418 -21.427 15.696 0.743  2.442  1.203  C17 A1IAH 17 
A1IAH C18 C18 C 0 1 Y N N N N N 45.978 -16.725 15.330 -3.415 0.207  -0.213 C18 A1IAH 18 
A1IAH C19 C19 C 0 1 Y N N N N N 46.631 -15.506 15.193 -4.703 -0.301 -0.412 C19 A1IAH 19 
A1IAH C20 C20 C 0 1 Y N N N N N 46.154 -14.423 15.925 -5.007 -1.596 -0.047 C20 A1IAH 20 
A1IAH C21 C21 C 0 1 Y N N N N N 45.060 -14.554 16.775 -4.030 -2.407 0.522  C21 A1IAH 21 
A1IAH C22 C22 C 0 1 Y N N N N N 44.409 -15.765 16.909 -2.762 -1.923 0.723  C22 A1IAH 22 
A1IAH C23 C23 C 0 1 Y N N N N N 44.875 -16.860 16.181 -2.434 -0.602 0.356  C23 A1IAH 23 
A1IAH C24 C24 C 0 1 Y N N N N N 41.813 -19.542 15.196 2.237  -1.653 0.692  C24 A1IAH 24 
A1IAH O1  O1  O 0 1 N N N N N N 43.280 -18.194 18.206 0.208  -0.543 2.261  O1  A1IAH 25 
A1IAH O2  O2  O 0 1 N N N N N N 44.454 -24.409 13.607 3.220  4.856  0.084  O2  A1IAH 26 
A1IAH O3  O3  O 0 1 N N N N N N 46.789 -13.217 15.811 -6.262 -2.081 -0.244 O3  A1IAH 27 
A1IAH S1  S1  S 0 1 Y N N N N N 46.389 -18.202 14.507 -2.761 1.796  -0.591 S1  A1IAH 28 
A1IAH H1  H1  H 0 1 N N N N N N 38.457 -19.802 13.253 4.557  -4.407 -0.966 H1  A1IAH 29 
A1IAH H2  H2  H 0 1 N N N N N N 38.912 -20.821 11.846 5.501  -4.647 0.525  H2  A1IAH 30 
A1IAH H3  H3  H 0 1 N N N N N N 38.639 -21.578 13.452 3.727  -4.783 0.563  H3  A1IAH 31 
A1IAH H4  H4  H 0 1 N N N N N N 40.857 -19.625 12.712 4.473  -2.613 1.502  H4  A1IAH 32 
A1IAH H7  H5  H 0 1 N N N N N N 42.378 -21.542 13.099 5.567  -0.960 0.012  H7  A1IAH 33 
A1IAH H6  H6  H 0 1 N N N N N N 40.957 -22.609 13.360 6.576  -2.414 0.203  H6  A1IAH 34 
A1IAH H5  H7  H 0 1 N N N N N N 41.229 -21.853 11.753 5.632  -2.175 -1.288 H5  A1IAH 35 
A1IAH H8  H8  H 0 1 N N N N N N 38.895 -21.215 15.362 3.663  -2.761 -2.156 H8  A1IAH 36 
A1IAH H9  H9  H 0 1 N N N N N N 39.236 -20.777 17.755 1.565  -1.888 -3.096 H9  A1IAH 37 
A1IAH H10 H10 H 0 1 N N N N N N 41.225 -19.551 18.517 -0.113 -0.857 -1.623 H10 A1IAH 38 
A1IAH H11 H11 H 0 1 N N N N N N 45.676 -20.123 12.846 -0.271 2.913  -2.007 H11 A1IAH 39 
A1IAH H12 H12 H 0 1 N N N N N N 45.393 -22.453 12.114 1.657  4.436  -1.973 H12 A1IAH 40 
A1IAH H14 H13 H 0 1 N N N N N N 43.868 -23.478 15.971 2.417  3.405  2.108  H14 A1IAH 41 
A1IAH H15 H14 H 0 1 N N N N N N 44.145 -21.144 16.702 0.485  1.886  2.092  H15 A1IAH 42 
A1IAH H16 H15 H 0 1 N N N N N N 47.483 -15.402 14.538 -5.465 0.326  -0.853 H16 A1IAH 43 
A1IAH H18 H16 H 0 1 N N N N N N 44.716 -13.698 17.337 -4.271 -3.420 0.807  H18 A1IAH 44 
A1IAH H19 H17 H 0 1 N N N N N N 43.556 -15.862 17.564 -2.010 -2.559 1.166  H19 A1IAH 45 
A1IAH H20 H18 H 0 1 N N N N N N 42.535 -19.188 14.475 2.427  -1.591 1.753  H20 A1IAH 46 
A1IAH H13 H19 H 0 1 N N N N N N 44.095 -24.914 14.327 3.003  5.759  0.352  H13 A1IAH 47 
A1IAH H17 H20 H 0 1 N N N N N N 46.356 -12.577 16.364 -6.390 -2.502 -1.105 H17 A1IAH 48 
# 
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 
A1IAH C3  C2  SING N N 1  
A1IAH C1  C2  SING N N 2  
A1IAH C14 C13 DOUB Y N 3  
A1IAH C14 C15 SING Y N 4  
A1IAH C2  C4  SING N N 5  
A1IAH C13 C12 SING Y N 6  
A1IAH O2  C15 SING N N 7  
A1IAH C15 C16 DOUB Y N 8  
A1IAH S1  C11 SING Y N 9  
A1IAH S1  C18 SING Y N 10 
A1IAH C4  C24 DOUB Y N 11 
A1IAH C4  C5  SING Y N 12 
A1IAH C12 C11 SING N N 13 
A1IAH C12 C17 DOUB Y N 14 
A1IAH C19 C18 DOUB Y N 15 
A1IAH C19 C20 SING Y N 16 
A1IAH C24 C8  SING Y N 17 
A1IAH C11 C10 DOUB Y N 18 
A1IAH C16 C17 SING Y N 19 
A1IAH C18 C23 SING Y N 20 
A1IAH C5  C6  DOUB Y N 21 
A1IAH O3  C20 SING N N 22 
A1IAH C20 C21 DOUB Y N 23 
A1IAH C10 C23 SING Y N 24 
A1IAH C10 C9  SING N N 25 
A1IAH C23 C22 DOUB Y N 26 
A1IAH C8  C9  SING N N 27 
A1IAH C8  C7  DOUB Y N 28 
A1IAH C21 C22 SING Y N 29 
A1IAH C9  O1  DOUB N N 30 
A1IAH C6  C7  SING Y N 31 
A1IAH C1  H1  SING N N 32 
A1IAH C1  H2  SING N N 33 
A1IAH C1  H3  SING N N 34 
A1IAH C2  H4  SING N N 35 
A1IAH C3  H7  SING N N 36 
A1IAH C3  H6  SING N N 37 
A1IAH C3  H5  SING N N 38 
A1IAH C5  H8  SING N N 39 
A1IAH C6  H9  SING N N 40 
A1IAH C7  H10 SING N N 41 
A1IAH C13 H11 SING N N 42 
A1IAH C14 H12 SING N N 43 
A1IAH C16 H14 SING N N 44 
A1IAH C17 H15 SING N N 45 
A1IAH C19 H16 SING N N 46 
A1IAH C21 H18 SING N N 47 
A1IAH C22 H19 SING N N 48 
A1IAH C24 H20 SING N N 49 
A1IAH O2  H13 SING N N 50 
A1IAH O3  H17 SING N N 51 
# 
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 
A1IAH InChI            InChI                1.06  "InChI=1S/C24H20O3S/c1-14(2)16-4-3-5-17(12-16)23(27)22-20-11-10-19(26)13-21(20)28-24(22)15-6-8-18(25)9-7-15/h3-14,25-26H,1-2H3" 
A1IAH InChIKey         InChI                1.06  MHSKHVGZTKCKMM-UHFFFAOYSA-N                                                                                                     
A1IAH SMILES_CANONICAL CACTVS               3.385 "CC(C)c1cccc(c1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4"                                                                             
A1IAH SMILES           CACTVS               3.385 "CC(C)c1cccc(c1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4"                                                                             
A1IAH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cccc(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                               
A1IAH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1cccc(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IAH 
_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-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-(3-propan-2-ylphenyl)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 
A1IAH "Create component" 2024-05-07 PDBE 
A1IAH "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAH 
_pdbx_chem_comp_synonyms.name         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
