data_A1BH3
# 
_chem_comp.id                                    A1BH3 
_chem_comp.name                                  "5-(4-fluoro-2,6-dimethylphenyl)thiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 F 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                        250.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH3 
_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        9E40 
_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 
A1BH3 C10 C1  C 0 1 Y N N N N N 17.807 14.952 -14.045 0.239  -0.225 0.265  C10 A1BH3 1  
A1BH3 C13 C2  C 0 1 Y N N N N N 19.417 15.498 -15.942 2.747  -0.141 0.144  C13 A1BH3 2  
A1BH3 C15 C3  C 0 1 N N N N N N 20.554 15.816 -16.891 4.167  0.077  -0.127 C15 A1BH3 3  
A1BH3 C01 C4  C 0 1 N N N N N N 18.211 12.352 -12.775 -1.321 -2.518 -0.553 C01 A1BH3 4  
A1BH3 C02 C5  C 0 1 Y N N N N N 17.311 13.410 -12.140 -1.990 -1.199 -0.265 C02 A1BH3 5  
A1BH3 C03 C6  C 0 1 Y N N N N N 16.682 13.130 -10.945 -3.359 -1.077 -0.387 C03 A1BH3 6  
A1BH3 C04 C7  C 0 1 Y N N N N N 15.866 14.082 -10.372 -3.975 0.136  -0.122 C04 A1BH3 7  
A1BH3 C06 C8  C 0 1 Y N N N N N 15.673 15.314 -10.968 -3.221 1.232  0.267  C06 A1BH3 8  
A1BH3 C07 C9  C 0 1 Y N N N N N 16.299 15.599 -12.163 -1.853 1.121  0.393  C07 A1BH3 9  
A1BH3 C08 C10 C 0 1 N N N N N N 16.094 16.958 -12.831 -1.034 2.314  0.815  C08 A1BH3 10 
A1BH3 C09 C11 C 0 1 Y N N N N N 17.114 14.644 -12.737 -1.227 -0.100 0.132  C09 A1BH3 11 
A1BH3 C11 C12 C 0 1 Y N N N N N 17.175 14.998 -15.292 0.882  -1.009 1.180  C11 A1BH3 12 
A1BH3 C12 C13 C 0 1 Y N N N N N 18.091 15.311 -16.330 2.247  -0.964 1.115  C12 A1BH3 13 
A1BH3 F05 F1  F 0 1 N N N N N N 15.246 13.815 -9.195  -5.316 0.250  -0.243 F05 A1BH3 14 
A1BH3 O16 O1  O 0 1 N N N N N N 21.734 15.717 -16.477 4.545  0.908  -1.120 O16 A1BH3 15 
A1BH3 O17 O2  O 0 1 N N N N N N 20.286 16.137 -18.084 5.009  -0.492 0.543  O17 A1BH3 16 
A1BH3 S14 S1  S 0 1 Y N N N N N 19.451 15.300 -14.264 1.421  0.609  -0.736 S14 A1BH3 17 
A1BH3 H1  H1  H 0 1 N N N N N N 19.241 12.479 -12.410 -1.048 -2.565 -1.607 H1  A1BH3 18 
A1BH3 H2  H2  H 0 1 N N N N N N 17.847 11.350 -12.504 -0.425 -2.612 0.059  H2  A1BH3 19 
A1BH3 H3  H3  H 0 1 N N N N N N 18.194 12.465 -13.869 -2.008 -3.332 -0.320 H3  A1BH3 20 
A1BH3 H4  H4  H 0 1 N N N N N N 16.827 12.175 -10.463 -3.951 -1.928 -0.690 H4  A1BH3 21 
A1BH3 H5  H5  H 0 1 N N N N N N 15.035 16.049 -10.500 -3.707 2.174  0.472  H5  A1BH3 22 
A1BH3 H6  H6  H 0 1 N N N N N N 15.231 16.906 -13.511 -0.950 2.330  1.902  H6  A1BH3 23 
A1BH3 H7  H7  H 0 1 N N N N N N 15.908 17.721 -12.061 -0.040 2.247  0.374  H7  A1BH3 24 
A1BH3 H8  H8  H 0 1 N N N N N N 16.995 17.225 -13.402 -1.522 3.228  0.475  H8  A1BH3 25 
A1BH3 H9  H9  H 0 1 N N N N N N 16.121 14.818 -15.446 0.352  -1.616 1.899  H9  A1BH3 26 
A1BH3 H10 H10 H 0 1 N N N N N N 17.779 15.399 -17.360 2.880  -1.531 1.781  H10 A1BH3 27 
A1BH3 H11 H11 H 0 1 N N N N N N 22.336 15.916 -17.184 5.503  0.988  -1.223 H11 A1BH3 28 
# 
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 
A1BH3 O17 C15 DOUB N N 1  
A1BH3 C15 O16 SING N N 2  
A1BH3 C15 C13 SING N N 3  
A1BH3 C12 C13 DOUB Y N 4  
A1BH3 C12 C11 SING Y N 5  
A1BH3 C13 S14 SING Y N 6  
A1BH3 C11 C10 DOUB Y N 7  
A1BH3 S14 C10 SING Y N 8  
A1BH3 C10 C09 SING N N 9  
A1BH3 C08 C07 SING N N 10 
A1BH3 C01 C02 SING N N 11 
A1BH3 C09 C07 DOUB Y N 12 
A1BH3 C09 C02 SING Y N 13 
A1BH3 C07 C06 SING Y N 14 
A1BH3 C02 C03 DOUB Y N 15 
A1BH3 C06 C04 DOUB Y N 16 
A1BH3 C03 C04 SING Y N 17 
A1BH3 C04 F05 SING N N 18 
A1BH3 C01 H1  SING N N 19 
A1BH3 C01 H2  SING N N 20 
A1BH3 C01 H3  SING N N 21 
A1BH3 C03 H4  SING N N 22 
A1BH3 C06 H5  SING N N 23 
A1BH3 C08 H6  SING N N 24 
A1BH3 C08 H7  SING N N 25 
A1BH3 C08 H8  SING N N 26 
A1BH3 C11 H9  SING N N 27 
A1BH3 C12 H10 SING N N 28 
A1BH3 O16 H11 SING N N 29 
# 
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 
A1BH3 SMILES           ACDLabs              14.52   "OC(=O)c1ccc(s1)c1c(C)cc(F)cc1C"                                                            
A1BH3 InChI            InChI                1.06    "InChI=1S/C13H11FO2S/c1-7-5-9(14)6-8(2)12(7)10-3-4-11(17-10)13(15)16/h3-6H,1-2H3,(H,15,16)" 
A1BH3 InChIKey         InChI                1.06    PZLFKMNMYAAQNQ-UHFFFAOYSA-N                                                                 
A1BH3 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(F)cc(C)c1c2sc(cc2)C(O)=O"                                                            
A1BH3 SMILES           CACTVS               3.385   "Cc1cc(F)cc(C)c1c2sc(cc2)C(O)=O"                                                            
A1BH3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1c2ccc(s2)C(=O)O)C)F"                                                            
A1BH3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1c2ccc(s2)C(=O)O)C)F"                                                            
# 
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 
A1BH3 "SYSTEMATIC NAME" ACDLabs              14.52   "5-(4-fluoro-2,6-dimethylphenyl)thiophene-2-carboxylic acid"     
A1BH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(4-fluoranyl-2,6-dimethyl-phenyl)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 
A1BH3 "Create component" 2024-11-21 RCSB 
A1BH3 "Initial release"  2025-05-14 RCSB 
# 
