data_A1IAN
# 
_chem_comp.id                                    A1IAN 
_chem_comp.name                                  "(4-chlorophenyl)-[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H13 Cl O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(4-Chlorophenyl)[2-(4-hydroxyphenyl)benzo[b]thiophen3-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                        364.845 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAN 
_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        9F8R 
_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 
A1IAN C1  C1  C  0 1 Y N N N N N 48.310 -17.259 10.475 4.509  -1.397 0.898  C1  A1IAN 1  
A1IAN O1  O1  O  0 1 N N N N N N 45.501 -18.134 19.366 -2.154 5.256  -0.081 O1  A1IAN 2  
A1IAN S1  S1  S  0 1 Y N N N N N 47.977 -17.800 13.223 2.965  1.008  1.081  S1  A1IAN 3  
A1IAN C2  C2  C  0 1 Y N N N N N 47.928 -16.552 9.345  4.649  -2.667 0.388  C2  A1IAN 4  
A1IAN O2  O2  O  0 1 N N N N N N 45.080 -13.895 13.206 0.233  -0.289 -2.556 O2  A1IAN 5  
A1IAN C3  C3  C  0 1 Y N N N N N 46.909 -15.614 9.424  3.680  -3.188 -0.456 C3  A1IAN 6  
A1IAN C4  C4  C  0 1 Y N N N N N 46.295 -15.353 10.635 2.576  -2.443 -0.788 C4  A1IAN 7  
A1IAN C5  C5  C  0 1 Y N N N N N 46.643 -16.066 11.786 2.415  -1.140 -0.275 C5  A1IAN 8  
A1IAN C6  C6  C  0 1 Y N N N N N 47.676 -17.005 11.689 3.392  -0.621 0.572  C6  A1IAN 9  
A1IAN C7  C7  C  0 1 Y N N N N N 46.092 -16.009 13.129 1.323  -0.193 -0.505 C7  A1IAN 10 
A1IAN C8  C8  C  0 1 Y N N N N N 46.710 -16.889 13.992 1.480  0.997  0.151  C8  A1IAN 11 
A1IAN C9  C9  C  0 1 Y N N N N N 46.409 -17.209 15.416 0.524  2.118  0.090  C9  A1IAN 12 
A1IAN C10 C10 C  0 1 Y N N N N N 46.446 -18.525 15.868 0.115  2.756  1.265  C10 A1IAN 13 
A1IAN C11 C11 C  0 1 Y N N N N N 46.156 -18.830 17.186 -0.778 3.802  1.203  C11 A1IAN 14 
A1IAN C12 C12 C  0 1 Y N N N N N 45.809 -17.824 18.073 -1.273 4.224  -0.025 C12 A1IAN 15 
A1IAN C13 C13 C  0 1 Y N N N N N 45.761 -16.505 17.634 -0.870 3.593  -1.195 C13 A1IAN 16 
A1IAN C14 C14 C  0 1 Y N N N N N 46.071 -16.208 16.316 0.028  2.550  -1.144 C14 A1IAN 17 
A1IAN C15 C15 C  0 1 N N N N N N 44.987 -15.090 13.487 0.172  -0.492 -1.357 C15 A1IAN 18 
A1IAN C16 C16 C  0 1 Y N N N N N 43.755 -15.596 14.150 -1.066 -1.039 -0.762 C16 A1IAN 19 
A1IAN C17 C17 C  0 1 Y N N N N N 42.881 -14.688 14.735 -1.180 -1.168 0.624  C17 A1IAN 20 
A1IAN C18 C18 C  0 1 Y N N N N N 41.704 -15.117 15.302 -2.337 -1.680 1.173  C18 A1IAN 21 
A1IAN C19 C19 C  0 1 Y N N N N N 41.391 -16.460 15.298 -3.384 -2.066 0.353  C19 A1IAN 22 
A1IAN C20 C20 C  0 1 Y N N N N N 42.241 -17.375 14.719 -3.277 -1.940 -1.023 C20 A1IAN 23 
A1IAN C21 C21 C  0 1 Y N N N N N 43.420 -16.948 14.161 -2.127 -1.424 -1.583 C21 A1IAN 24 
A1IAN CL1 CL1 CL 0 0 N N N N N N 39.964 -17.010 16.117 -4.837 -2.710 1.051  CL1 A1IAN 25 
A1IAN H1  H1  H  0 1 N N N N N N 49.093 -18.001 10.414 5.266  -0.998 1.558  H1  A1IAN 26 
A1IAN H9  H2  H  0 1 N N N N N N 45.287 -17.339 19.840 -1.738 6.124  -0.173 H9  A1IAN 27 
A1IAN H2  H3  H  0 1 N N N N N N 48.424 -16.732 8.403  5.515  -3.258 0.645  H2  A1IAN 28 
A1IAN H3  H4  H  0 1 N N N N N N 46.594 -15.086 8.536  3.794  -4.186 -0.854 H3  A1IAN 29 
A1IAN H4  H5  H  0 1 N N N N N N 45.536 -14.587 10.693 1.826  -2.857 -1.445 H4  A1IAN 30 
A1IAN H5  H6  H  0 1 N N N N N N 46.704 -19.318 15.181 0.499  2.428  2.220  H5  A1IAN 31 
A1IAN H6  H7  H  0 1 N N N N N N 46.200 -19.855 17.524 -1.094 4.296  2.110  H6  A1IAN 32 
A1IAN H7  H8  H  0 1 N N N N N N 45.483 -15.716 18.317 -1.258 3.924  -2.147 H7  A1IAN 33 
A1IAN H8  H9  H  0 1 N N N N N N 46.049 -15.181 15.984 0.344  2.063  -2.054 H8  A1IAN 34 
A1IAN H10 H10 H  0 1 N N N N N N 43.128 -13.637 14.744 -0.364 -0.868 1.264  H10 A1IAN 35 
A1IAN H11 H11 H  0 1 N N N N N N 41.027 -14.404 15.749 -2.426 -1.780 2.244  H11 A1IAN 36 
A1IAN H12 H12 H  0 1 N N N N N N 41.982 -18.423 14.704 -4.096 -2.243 -1.657 H12 A1IAN 37 
A1IAN H13 H13 H  0 1 N N N N N N 44.096 -17.669 13.725 -2.046 -1.323 -2.655 H13 A1IAN 38 
# 
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 
A1IAN C2  C3  DOUB Y N 1  
A1IAN C2  C1  SING Y N 2  
A1IAN C3  C4  SING Y N 3  
A1IAN C1  C6  DOUB Y N 4  
A1IAN C4  C5  DOUB Y N 5  
A1IAN C6  C5  SING Y N 6  
A1IAN C6  S1  SING Y N 7  
A1IAN C5  C7  SING Y N 8  
A1IAN C7  C15 SING N N 9  
A1IAN C7  C8  DOUB Y N 10 
A1IAN O2  C15 DOUB N N 11 
A1IAN S1  C8  SING Y N 12 
A1IAN C15 C16 SING N N 13 
A1IAN C8  C9  SING N N 14 
A1IAN C16 C21 DOUB Y N 15 
A1IAN C16 C17 SING Y N 16 
A1IAN C21 C20 SING Y N 17 
A1IAN C20 C19 DOUB Y N 18 
A1IAN C17 C18 DOUB Y N 19 
A1IAN C19 C18 SING Y N 20 
A1IAN C19 CL1 SING N N 21 
A1IAN C9  C10 DOUB Y N 22 
A1IAN C9  C14 SING Y N 23 
A1IAN C10 C11 SING Y N 24 
A1IAN C14 C13 DOUB Y N 25 
A1IAN C11 C12 DOUB Y N 26 
A1IAN C13 C12 SING Y N 27 
A1IAN C12 O1  SING N N 28 
A1IAN C1  H1  SING N N 29 
A1IAN O1  H9  SING N N 30 
A1IAN C2  H2  SING N N 31 
A1IAN C3  H3  SING N N 32 
A1IAN C4  H4  SING N N 33 
A1IAN C10 H5  SING N N 34 
A1IAN C11 H6  SING N N 35 
A1IAN C13 H7  SING N N 36 
A1IAN C14 H8  SING N N 37 
A1IAN C17 H10 SING N N 38 
A1IAN C18 H11 SING N N 39 
A1IAN C20 H12 SING N N 40 
A1IAN C21 H13 SING N N 41 
# 
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 
A1IAN InChI            InChI                1.06  "InChI=1S/C21H13ClO2S/c22-15-9-5-13(6-10-15)20(24)19-17-3-1-2-4-18(17)25-21(19)14-7-11-16(23)12-8-14/h1-12,23H" 
A1IAN InChIKey         InChI                1.06  HTZYRZQECOXVQX-UHFFFAOYSA-N                                                                                     
A1IAN SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3ccccc3c2C(=O)c4ccc(Cl)cc4"                                                                     
A1IAN SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3ccccc3c2C(=O)c4ccc(Cl)cc4"                                                                     
A1IAN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)Cl"                                                               
A1IAN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)Cl"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IAN 
_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)-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 
A1IAN "Create component" 2024-05-07 PDBE 
A1IAN "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAN 
_pdbx_chem_comp_synonyms.name         "(4-Chlorophenyl)[2-(4-hydroxyphenyl)benzo[b]thiophen3-yl]methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
