data_A1BH2
# 
_chem_comp.id                                    A1BH2 
_chem_comp.name                                  "5-(2,6-diethylphenyl)thiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        260.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH2 
_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        9E42 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BH2 C10 C1  C 0 1 Y N N N N N 26.424 -11.031 32.156 1.527  0.029  0.277  C10 A1BH2 1  
A1BH2 C13 C2  C 0 1 Y N N N N N 28.372 -13.106 34.760 -1.941 0.616  1.464  C13 A1BH2 2  
A1BH2 C01 C3  C 0 1 N N N N N N 24.647 -13.796 30.209 1.141  2.794  -1.411 C01 A1BH2 3  
A1BH2 C02 C4  C 0 1 N N N N N N 25.845 -13.180 30.945 1.627  2.529  0.015  C02 A1BH2 4  
A1BH2 C03 C5  C 0 1 Y N N N N N 25.674 -11.668 31.172 2.293  1.178  0.075  C03 A1BH2 5  
A1BH2 C04 C6  C 0 1 Y N N N N N 24.771 -10.945 30.408 3.661  1.075  -0.068 C04 A1BH2 6  
A1BH2 C05 C7  C 0 1 Y N N N N N 24.626 -9.580  30.622 4.274  -0.164 -0.014 C05 A1BH2 7  
A1BH2 C06 C8  C 0 1 Y N N N N N 25.376 -8.943  31.602 3.521  -1.307 0.186  C06 A1BH2 8  
A1BH2 C07 C9  C 0 1 Y N N N N N 26.278 -9.669  32.367 2.152  -1.218 0.332  C07 A1BH2 9  
A1BH2 C08 C10 C 0 1 N N N N N N 27.110 -8.959  33.451 1.334  -2.465 0.548  C08 A1BH2 10 
A1BH2 C09 C11 C 0 1 N N N N N N 26.401 -8.983  34.812 0.793  -2.960 -0.794 C09 A1BH2 11 
A1BH2 C11 C12 C 0 1 Y N N N N N 27.421 -11.853 32.987 0.062  0.132  0.437  C11 A1BH2 12 
A1BH2 C12 C13 C 0 1 Y N N N N N 27.234 -12.380 34.274 -0.575 0.614  1.544  C12 A1BH2 13 
A1BH2 C14 C14 C 0 1 Y N N N N N 29.461 -13.160 33.874 -2.446 0.129  0.291  C14 A1BH2 14 
A1BH2 C16 C15 C 0 1 N N N N N N 30.807 -13.855 34.089 -3.868 0.026  -0.037 C16 A1BH2 15 
A1BH2 O17 O1  O 0 1 N N N N N N 31.488 -14.218 33.095 -4.705 0.391  0.766  O17 A1BH2 16 
A1BH2 O18 O2  O 0 1 N N N N N N 31.234 -14.068 35.257 -4.251 -0.473 -1.231 O18 A1BH2 17 
A1BH2 S15 S1  S 0 1 Y N N N N N 28.977 -12.302 32.499 -1.125 -0.356 -0.765 S15 A1BH2 18 
A1BH2 H15 H1  H 0 1 N N N N N N 28.390 -13.575 35.733 -2.571 0.970  2.267  H15 A1BH2 19 
A1BH2 H3  H2  H 0 1 N N N N N N 24.816 -14.874 30.071 1.974  2.688  -2.105 H3  A1BH2 20 
A1BH2 H1  H3  H 0 1 N N N N N N 23.733 -13.641 30.802 0.361  2.078  -1.669 H1  A1BH2 21 
A1BH2 H2  H4  H 0 1 N N N N N N 24.533 -13.314 29.227 0.740  3.806  -1.476 H2  A1BH2 22 
A1BH2 H4  H5  H 0 1 N N N N N N 25.953 -13.675 31.922 2.341  3.299  0.305  H4  A1BH2 23 
A1BH2 H5  H6  H 0 1 N N N N N N 26.753 -13.348 30.347 0.777  2.545  0.697  H5  A1BH2 24 
A1BH2 H6  H7  H 0 1 N N N N N N 24.183 -11.441 29.650 4.255  1.964  -0.225 H6  A1BH2 25 
A1BH2 H7  H8  H 0 1 N N N N N N 23.928 -9.013  30.024 5.346  -0.239 -0.127 H7  A1BH2 26 
A1BH2 H8  H9  H 0 1 N N N N N N 25.257 -7.883  31.769 4.006  -2.271 0.227  H8  A1BH2 27 
A1BH2 H10 H10 H 0 1 N N N N N N 27.270 -7.913  33.150 1.959  -3.238 0.995  H10 A1BH2 28 
A1BH2 H9  H11 H 0 1 N N N N N N 28.081 -9.467  33.545 0.501  -2.241 1.215  H9  A1BH2 29 
A1BH2 H12 H12 H 0 1 N N N N N N 27.023 -8.468  35.559 0.167  -2.187 -1.241 H12 A1BH2 30 
A1BH2 H11 H13 H 0 1 N N N N N N 25.430 -8.472  34.729 1.625  -3.183 -1.462 H11 A1BH2 31 
A1BH2 H13 H14 H 0 1 N N N N N N 26.241 -10.026 35.124 0.200  -3.861 -0.638 H13 A1BH2 32 
A1BH2 H14 H15 H 0 1 N N N N N N 26.324 -12.252 34.842 -0.043 0.968  2.414  H14 A1BH2 33 
A1BH2 H16 H16 H 0 1 N N N N N N 32.075 -14.507 35.212 -5.209 -0.501 -1.356 H16 A1BH2 34 
# 
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 
A1BH2 C02 C01 SING N N 1  
A1BH2 C03 C02 SING N N 2  
A1BH2 C04 C03 DOUB Y N 3  
A1BH2 C05 C04 SING Y N 4  
A1BH2 C06 C05 DOUB Y N 5  
A1BH2 C07 C06 SING Y N 6  
A1BH2 C09 C08 SING N N 7  
A1BH2 C08 C07 SING N N 8  
A1BH2 C10 C07 DOUB Y N 9  
A1BH2 C11 C10 SING N N 10 
A1BH2 C12 C11 DOUB Y N 11 
A1BH2 C13 C12 SING Y N 12 
A1BH2 C14 C13 DOUB Y N 13 
A1BH2 S15 C14 SING Y N 14 
A1BH2 C16 C14 SING N N 15 
A1BH2 O17 C16 DOUB N N 16 
A1BH2 O18 C16 SING N N 17 
A1BH2 C03 C10 SING Y N 18 
A1BH2 C11 S15 SING Y N 19 
A1BH2 C13 H15 SING N N 20 
A1BH2 C01 H3  SING N N 21 
A1BH2 C01 H1  SING N N 22 
A1BH2 C01 H2  SING N N 23 
A1BH2 C02 H4  SING N N 24 
A1BH2 C02 H5  SING N N 25 
A1BH2 C04 H6  SING N N 26 
A1BH2 C05 H7  SING N N 27 
A1BH2 C06 H8  SING N N 28 
A1BH2 C08 H10 SING N N 29 
A1BH2 C08 H9  SING N N 30 
A1BH2 C09 H12 SING N N 31 
A1BH2 C09 H11 SING N N 32 
A1BH2 C09 H13 SING N N 33 
A1BH2 C12 H14 SING N N 34 
A1BH2 O18 H16 SING N N 35 
# 
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 
A1BH2 SMILES           ACDLabs              14.52   "OC(=O)c1ccc(s1)c1c(CC)cccc1CC"                                                                      
A1BH2 InChI            InChI                1.06    "InChI=1S/C15H16O2S/c1-3-10-6-5-7-11(4-2)14(10)12-8-9-13(18-12)15(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)" 
A1BH2 InChIKey         InChI                1.06    OZTRYCWXRAYPCS-UHFFFAOYSA-N                                                                          
A1BH2 SMILES_CANONICAL CACTVS               3.385   "CCc1cccc(CC)c1c2sc(cc2)C(O)=O"                                                                      
A1BH2 SMILES           CACTVS               3.385   "CCc1cccc(CC)c1c2sc(cc2)C(O)=O"                                                                      
A1BH2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1cccc(c1c2ccc(s2)C(=O)O)CC"                                                                      
A1BH2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1cccc(c1c2ccc(s2)C(=O)O)CC"                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BH2 "SYSTEMATIC NAME" ACDLabs              14.52   "5-(2,6-diethylphenyl)thiophene-2-carboxylic acid" 
A1BH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(2,6-diethylphenyl)thiophene-2-carboxylic 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 
A1BH2 "Create component" 2024-11-21 RCSB 
A1BH2 "Initial release"  2025-05-14 RCSB 
# 
