data_A1H0L
# 
_chem_comp.id                                    A1H0L 
_chem_comp.name                                  "2-(1-benzothiophen-3-yl)ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        192.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0L 
_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        8RF3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H0L C1  C1  C 0 1 N N N N N N 18.410 -13.128 0.519  -2.739 0.279  -0.198 C1  A1H0L 1  
A1H0L C10 C2  C 0 1 Y N N N N N 14.530 -13.432 5.368  2.858  0.359  -0.362 C10 A1H0L 2  
A1H0L C2  C3  C 0 1 N N N N N N 18.278 -13.458 2.002  -1.928 -0.124 1.007  C2  A1H0L 3  
A1H0L C3  C4  C 0 1 Y N N N N N 16.915 -13.753 2.532  -0.568 -0.597 0.561  C3  A1H0L 4  
A1H0L C4  C5  C 0 1 Y N N N N N 15.968 -14.504 1.932  -0.291 -1.870 0.358  C4  A1H0L 5  
A1H0L C5  C6  C 0 1 Y N N N N N 15.173 -13.789 4.189  1.691  -0.361 -0.085 C5  A1H0L 6  
A1H0L C6  C7  C 0 1 Y N N N N N 16.402 -13.233 3.826  0.538  0.315  0.320  C6  A1H0L 7  
A1H0L C7  C8  C 0 1 Y N N N N N 17.006 -12.297 4.664  0.581  1.721  0.440  C7  A1H0L 8  
A1H0L C8  C9  C 0 1 Y N N N N N 16.364 -11.938 5.838  1.727  2.403  0.166  C8  A1H0L 9  
A1H0L C9  C10 C 0 1 Y N N N N N 15.141 -12.497 6.186  2.871  1.727  -0.236 C9  A1H0L 10 
A1H0L O1  O1  O 0 1 N N N N N N 17.359 -12.962 -0.127 -2.263 0.190  -1.304 O1  A1H0L 11 
A1H0L O2  O2  O 0 1 N N N N N N 19.570 -13.056 0.074  -3.994 0.730  -0.041 O2  A1H0L 12 
A1H0L S1  S1  S 0 1 Y N N N N N 14.655 -14.918 2.981  1.371  -2.090 -0.154 S1  A1H0L 13 
A1H0L H1  H1  H 0 1 N N N N N N 13.581 -13.871 5.638  3.752  -0.162 -0.670 H1  A1H0L 14 
A1H0L H2  H2  H 0 1 N N N N N N 18.904 -14.341 2.198  -1.814 0.733  1.671  H2  A1H0L 15 
A1H0L H3  H3  H 0 1 N N N N N N 18.670 -12.598 2.565  -2.437 -0.929 1.536  H3  A1H0L 16 
A1H0L H5  H5  H 0 1 N N N N N N 16.024 -14.816 0.900  -0.999 -2.675 0.491  H5  A1H0L 17 
A1H0L H7  H7  H 0 1 N N N N N N 17.958 -11.859 4.403  -0.302 2.260  0.752  H7  A1H0L 18 
A1H0L H8  H8  H 0 1 N N N N N N 16.822 -11.212 6.493  1.745  3.478  0.262  H8  A1H0L 19 
A1H0L H9  H9  H 0 1 N N N N N N 14.661 -12.199 7.106  3.776  2.279  -0.447 H9  A1H0L 20 
A1H0L H10 H10 H 0 1 N N N N N N 19.542 -12.851 -0.853 -4.475 0.976  -0.843 H10 A1H0L 21 
# 
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 
A1H0L O1  C1  DOUB N N 1  
A1H0L O2  C1  SING N N 2  
A1H0L C1  C2  SING N N 3  
A1H0L C4  C3  DOUB Y N 4  
A1H0L C4  S1  SING Y N 5  
A1H0L C2  C3  SING N N 6  
A1H0L C3  C6  SING Y N 7  
A1H0L S1  C5  SING Y N 8  
A1H0L C6  C5  DOUB Y N 9  
A1H0L C6  C7  SING Y N 10 
A1H0L C5  C10 SING Y N 11 
A1H0L C7  C8  DOUB Y N 12 
A1H0L C10 C9  DOUB Y N 13 
A1H0L C8  C9  SING Y N 14 
A1H0L C10 H1  SING N N 15 
A1H0L C2  H2  SING N N 16 
A1H0L C2  H3  SING N N 17 
A1H0L C4  H5  SING N N 18 
A1H0L C7  H7  SING N N 19 
A1H0L C8  H8  SING N N 20 
A1H0L C9  H9  SING N N 21 
A1H0L O2  H10 SING N N 22 
# 
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 
A1H0L InChI            InChI                1.06  "InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)" 
A1H0L InChIKey         InChI                1.06  VFZQJKXVHYZXMM-UHFFFAOYSA-N                                                  
A1H0L SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cc1csc2ccccc12"                                                       
A1H0L SMILES           CACTVS               3.385 "OC(=O)Cc1csc2ccccc12"                                                       
A1H0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cs2)CC(=O)O"                                                   
A1H0L SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cs2)CC(=O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H0L 
_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-(1-benzothiophen-3-yl)ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H0L "Create component" 2023-12-15 PDBE 
A1H0L "Initial release"  2024-06-19 RCSB 
# 
