data_A1IAM
# 
_chem_comp.id                                    A1IAM 
_chem_comp.name                                  "(4-chlorophenyl)-(6-oxidanyl-2-phenyl-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)[6-hydroxy-2-phenylbenzo[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                        364.845 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAM 
_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        9F8S 
_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 
A1IAM C1  C1  C  0 1 Y N N N N N 12.122 17.382 29.645 4.244  -0.739 0.751  C1  A1IAM 1  
A1IAM O1  O1  O  0 1 N N N N N N 11.289 13.747 25.791 -0.178 0.133  -2.588 O1  A1IAM 2  
A1IAM S1  S1  S  0 1 Y N N N N N 13.917 17.452 27.491 2.542  1.548  1.014  S1  A1IAM 3  
A1IAM C2  C2  C  0 1 Y N N N N N 10.916 16.937 30.174 4.459  -1.990 0.209  C2  A1IAM 4  
A1IAM O2  O2  O  0 1 N N N N N N 10.490 17.355 31.399 5.605  -2.664 0.493  O2  A1IAM 5  
A1IAM C3  C3  C  0 1 Y N N N N N 10.111 16.071 29.450 3.504  -2.562 -0.626 C3  A1IAM 6  
A1IAM C4  C4  C  0 1 Y N N N N N 10.488 15.680 28.183 2.346  -1.885 -0.916 C4  A1IAM 7  
A1IAM C5  C5  C  0 1 Y N N N N N 11.701 16.079 27.636 2.110  -0.607 -0.373 C5  A1IAM 8  
A1IAM C6  C6  C  0 1 Y N N N N N 12.498 16.959 28.377 3.065  -0.040 0.469  C6  A1IAM 9  
A1IAM C7  C7  C  0 1 Y N N N N N 12.271 15.799 26.350 0.951  0.267  -0.559 C7  A1IAM 10 
A1IAM C8  C8  C  0 1 Y N N N N N 13.449 16.471 26.134 1.040  1.452  0.117  C8  A1IAM 11 
A1IAM C9  C9  C  0 1 Y N N N N N 14.282 16.513 24.911 0.008  2.506  0.098  C9  A1IAM 12 
A1IAM C10 C10 C  0 1 Y N N N N N 14.511 15.361 24.173 -0.418 3.093  1.292  C10 A1IAM 13 
A1IAM C11 C11 C  0 1 Y N N N N N 15.322 15.393 23.052 -1.383 4.078  1.266  C11 A1IAM 14 
A1IAM C12 C12 C  0 1 Y N N N N N 15.887 16.578 22.639 -1.930 4.484  0.062  C12 A1IAM 15 
A1IAM C13 C13 C  0 1 Y N N N N N 15.655 17.730 23.356 -1.513 3.908  -1.125 C13 A1IAM 16 
A1IAM C14 C14 C  0 1 Y N N N N N 14.845 17.704 24.476 -0.544 2.926  -1.115 C14 A1IAM 17 
A1IAM C15 C15 C  0 1 N N N N N N 11.600 14.872 25.417 -0.198 -0.094 -1.392 C15 A1IAM 18 
A1IAM C16 C16 C  0 1 Y N N N N N 11.184 15.330 24.067 -1.382 -0.735 -0.780 C16 A1IAM 19 
A1IAM C17 C17 C  0 1 Y N N N N N 11.424 16.626 23.623 -2.433 -1.177 -1.586 C17 A1IAM 20 
A1IAM C18 C18 C  0 1 Y N N N N N 11.026 17.024 22.359 -3.535 -1.773 -1.010 C18 A1IAM 21 
A1IAM C19 C19 C  0 1 Y N N N N N 10.384 16.120 21.543 -3.599 -1.935 0.364  C19 A1IAM 22 
A1IAM C20 C20 C  0 1 Y N N N N N 10.134 14.833 21.956 -2.559 -1.499 1.168  C20 A1IAM 23 
A1IAM C21 C21 C  0 1 Y N N N N N 10.517 14.450 23.226 -1.450 -0.906 0.604  C21 A1IAM 24 
A1IAM CL1 CL1 CL 0 0 N N N N N N 9.867  16.622 19.958 -4.993 -2.680 1.083  CL1 A1IAM 25 
A1IAM H1  H1  H  0 1 N N N N N N 12.757 18.047 30.212 4.987  -0.299 1.399  H1  A1IAM 26 
A1IAM H13 H2  H  0 1 N N N N N N 11.136 17.940 31.777 5.545  -3.230 1.275  H13 A1IAM 27 
A1IAM H2  H3  H  0 1 N N N N N N 9.190  15.703 29.878 3.676  -3.541 -1.048 H2  A1IAM 28 
A1IAM H3  H4  H  0 1 N N N N N N 9.827  15.051 27.604 1.611  -2.336 -1.565 H3  A1IAM 29 
A1IAM H4  H5  H  0 1 N N N N N N 14.053 14.431 24.476 0.007  2.776  2.233  H4  A1IAM 30 
A1IAM H5  H6  H  0 1 N N N N N N 15.512 14.485 22.499 -1.714 4.532  2.189  H5  A1IAM 31 
A1IAM H6  H7  H  0 1 N N N N N N 16.509 16.604 21.757 -2.686 5.256  0.048  H6  A1IAM 32 
A1IAM H7  H8  H  0 1 N N N N N N 16.108 18.659 23.042 -1.944 4.230  -2.061 H7  A1IAM 33 
A1IAM H8  H9  H  0 1 N N N N N N 14.649 18.618 25.017 -0.220 2.476  -2.042 H8  A1IAM 34 
A1IAM H9  H10 H  0 1 N N N N N N 11.926 17.329 24.271 -2.384 -1.051 -2.657 H9  A1IAM 35 
A1IAM H10 H11 H  0 1 N N N N N N 11.216 18.031 22.017 -4.349 -2.115 -1.631 H10 A1IAM 36 
A1IAM H11 H12 H  0 1 N N N N N N 9.645  14.131 21.296 -2.615 -1.628 2.239  H11 A1IAM 37 
A1IAM H12 H13 H  0 1 N N N N N N 10.294 13.451 23.570 -0.639 -0.566 1.231  H12 A1IAM 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 
A1IAM CL1 C19 SING N N 1  
A1IAM C19 C20 DOUB Y N 2  
A1IAM C19 C18 SING Y N 3  
A1IAM C20 C21 SING Y N 4  
A1IAM C18 C17 DOUB Y N 5  
A1IAM C12 C11 DOUB Y N 6  
A1IAM C12 C13 SING Y N 7  
A1IAM C11 C10 SING Y N 8  
A1IAM C21 C16 DOUB Y N 9  
A1IAM C13 C14 DOUB Y N 10 
A1IAM C17 C16 SING Y N 11 
A1IAM C16 C15 SING N N 12 
A1IAM C10 C9  DOUB Y N 13 
A1IAM C14 C9  SING Y N 14 
A1IAM C9  C8  SING N N 15 
A1IAM C15 O1  DOUB N N 16 
A1IAM C15 C7  SING N N 17 
A1IAM C8  C7  DOUB Y N 18 
A1IAM C8  S1  SING Y N 19 
A1IAM C7  C5  SING Y N 20 
A1IAM S1  C6  SING Y N 21 
A1IAM C5  C4  DOUB Y N 22 
A1IAM C5  C6  SING Y N 23 
A1IAM C4  C3  SING Y N 24 
A1IAM C6  C1  DOUB Y N 25 
A1IAM C3  C2  DOUB Y N 26 
A1IAM C1  C2  SING Y N 27 
A1IAM C2  O2  SING N N 28 
A1IAM C1  H1  SING N N 29 
A1IAM O2  H13 SING N N 30 
A1IAM C3  H2  SING N N 31 
A1IAM C4  H3  SING N N 32 
A1IAM C10 H4  SING N N 33 
A1IAM C11 H5  SING N N 34 
A1IAM C12 H6  SING N N 35 
A1IAM C13 H7  SING N N 36 
A1IAM C14 H8  SING N N 37 
A1IAM C17 H9  SING N N 38 
A1IAM C18 H10 SING N N 39 
A1IAM C20 H11 SING N N 40 
A1IAM C21 H12 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 
A1IAM InChI            InChI                1.06  "InChI=1S/C21H13ClO2S/c22-15-8-6-13(7-9-15)20(24)19-17-11-10-16(23)12-18(17)25-21(19)14-4-2-1-3-5-14/h1-12,23H" 
A1IAM InChIKey         InChI                1.06  HKHKKZZFJJXUGK-UHFFFAOYSA-N                                                                                     
A1IAM SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2c(sc(c3ccccc3)c2C(=O)c4ccc(Cl)cc4)c1"                                                                   
A1IAM SMILES           CACTVS               3.385 "Oc1ccc2c(sc(c3ccccc3)c2C(=O)c4ccc(Cl)cc4)c1"                                                                   
A1IAM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)Cl"                                                                 
A1IAM SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)Cl"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IAM 
_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)-(6-oxidanyl-2-phenyl-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 
A1IAM "Create component" 2024-05-07 PDBE 
A1IAM "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAM 
_pdbx_chem_comp_synonyms.name         "(4-Chlorophenyl)[6-hydroxy-2-phenylbenzo[b]thiophen-3-yl]methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
