data_A1BH4
# 
_chem_comp.id                                    A1BH4 
_chem_comp.name                                  "(5M)-5-(2-ethyl-6-methylphenyl)thiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 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                        246.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH4 
_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        9E3T 
_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 
A1BH4 C10 C1  C 0 1 Y N N N N N 26.888 -11.697 32.772 -0.124 0.400  -0.246 C10 A1BH4 1  
A1BH4 C13 C2  C 0 1 Y N N N N N 28.927 -12.956 33.702 2.384  0.295  -0.160 C13 A1BH4 2  
A1BH4 C15 C3  C 0 1 N N N N N N 30.252 -13.673 33.919 3.806  0.049  0.078  C15 A1BH4 3  
A1BH4 C01 C4  C 0 1 N N N N N N 25.921 -8.823  34.422 -0.871 -2.885 0.244  C01 A1BH4 4  
A1BH4 C02 C5  C 0 1 N N N N N N 26.603 -8.843  33.061 -1.419 -2.092 -0.944 C02 A1BH4 5  
A1BH4 C03 C6  C 0 1 Y N N N N N 25.755 -9.579  32.033 -2.226 -0.923 -0.439 C03 A1BH4 6  
A1BH4 C04 C7  C 0 1 Y N N N N N 24.854 -8.878  31.249 -3.593 -1.036 -0.299 C04 A1BH4 7  
A1BH4 C05 C8  C 0 1 Y N N N N N 24.084 -9.555  30.315 -4.336 0.036  0.164  C05 A1BH4 8  
A1BH4 C06 C9  C 0 1 Y N N N N N 24.216 -10.927 30.176 -3.712 1.227  0.491  C06 A1BH4 9  
A1BH4 C07 C10 C 0 1 Y N N N N N 25.116 -11.627 30.961 -2.345 1.354  0.356  C07 A1BH4 10 
A1BH4 C08 C11 C 0 1 N N N N N N 25.244 -13.138 30.796 -1.668 2.652  0.712  C08 A1BH4 11 
A1BH4 C09 C12 C 0 1 Y N N N N N 25.880 -10.951 31.903 -1.590 0.274  -0.106 C09 A1BH4 12 
A1BH4 C11 C13 C 0 1 Y N N N N N 26.782 -12.018 34.137 0.513  1.243  -1.111 C11 A1BH4 13 
A1BH4 C12 C14 C 0 1 Y N N N N N 27.920 -12.715 34.647 1.878  1.187  -1.065 C12 A1BH4 14 
A1BH4 O16 O1  O 0 1 N N N N N N 31.014 -13.867 32.938 4.190  -0.858 0.999  O16 A1BH4 15 
A1BH4 O17 O2  O 0 1 N N N N N N 30.578 -14.068 35.066 4.644  0.664  -0.556 O17 A1BH4 16 
A1BH4 S14 S1  S 0 1 Y N N N N N 28.383 -12.286 32.252 1.064  -0.508 0.679  S14 A1BH4 17 
A1BH4 H3  H1  H 0 1 N N N N N N 26.555 -8.286  35.143 -0.235 -2.239 0.850  H3  A1BH4 18 
A1BH4 H2  H2  H 0 1 N N N N N N 24.950 -8.314  34.338 -1.700 -3.250 0.850  H2  A1BH4 19 
A1BH4 H1  H3  H 0 1 N N N N N N 25.765 -9.855  34.769 -0.288 -3.730 -0.121 H1  A1BH4 20 
A1BH4 H5  H4  H 0 1 N N N N N N 26.760 -7.808  32.723 -0.590 -1.726 -1.550 H5  A1BH4 21 
A1BH4 H4  H5  H 0 1 N N N N N N 27.575 -9.350  33.154 -2.055 -2.737 -1.549 H4  A1BH4 22 
A1BH4 H6  H6  H 0 1 N N N N N N 24.751 -7.809  31.364 -4.086 -1.963 -0.552 H6  A1BH4 23 
A1BH4 H7  H7  H 0 1 N N N N N N 23.383 -9.014  29.697 -5.406 -0.057 0.271  H7  A1BH4 24 
A1BH4 H8  H8  H 0 1 N N N N N N 23.613 -11.454 29.451 -4.297 2.060  0.851  H8  A1BH4 25 
A1BH4 H9  H9  H 0 1 N N N N N N 26.016 -13.361 30.044 -1.379 2.635  1.763  H9  A1BH4 26 
A1BH4 H11 H10 H 0 1 N N N N N N 25.528 -13.589 31.758 -0.780 2.780  0.094  H11 A1BH4 27 
A1BH4 H10 H11 H 0 1 N N N N N N 24.280 -13.554 30.467 -2.355 3.480  0.538  H10 A1BH4 28 
A1BH4 H12 H12 H 0 1 N N N N N N 25.924 -11.763 34.741 -0.021 1.903  -1.779 H12 A1BH4 29 
A1BH4 H13 H13 H 0 1 N N N N N N 27.998 -13.031 35.677 2.508  1.796  -1.697 H13 A1BH4 30 
A1BH4 H14 H14 H 0 1 N N N N N N 31.795 -14.324 33.228 5.149  -0.951 1.085  H14 A1BH4 31 
# 
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 
A1BH4 C02 C01 SING N N 1  
A1BH4 C03 C02 SING N N 2  
A1BH4 C04 C03 DOUB Y N 3  
A1BH4 C05 C04 SING Y N 4  
A1BH4 C06 C05 DOUB Y N 5  
A1BH4 C07 C06 SING Y N 6  
A1BH4 C08 C07 SING N N 7  
A1BH4 C09 C07 DOUB Y N 8  
A1BH4 C10 C09 SING N N 9  
A1BH4 C11 C10 DOUB Y N 10 
A1BH4 C12 C11 SING Y N 11 
A1BH4 C13 C12 DOUB Y N 12 
A1BH4 S14 C13 SING Y N 13 
A1BH4 C15 C13 SING N N 14 
A1BH4 O16 C15 SING N N 15 
A1BH4 O17 C15 DOUB N N 16 
A1BH4 C03 C09 SING Y N 17 
A1BH4 C10 S14 SING Y N 18 
A1BH4 C01 H3  SING N N 19 
A1BH4 C01 H2  SING N N 20 
A1BH4 C01 H1  SING N N 21 
A1BH4 C02 H5  SING N N 22 
A1BH4 C02 H4  SING N N 23 
A1BH4 C04 H6  SING N N 24 
A1BH4 C05 H7  SING N N 25 
A1BH4 C06 H8  SING N N 26 
A1BH4 C08 H9  SING N N 27 
A1BH4 C08 H11 SING N N 28 
A1BH4 C08 H10 SING N N 29 
A1BH4 C11 H12 SING N N 30 
A1BH4 C12 H13 SING N N 31 
A1BH4 O16 H14 SING N N 32 
# 
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 
A1BH4 SMILES           ACDLabs              14.52   "OC(=O)c1ccc(s1)c1c(CC)cccc1C"                                                                  
A1BH4 InChI            InChI                1.06    "InChI=1S/C14H14O2S/c1-3-10-6-4-5-9(2)13(10)11-7-8-12(17-11)14(15)16/h4-8H,3H2,1-2H3,(H,15,16)" 
A1BH4 InChIKey         InChI                1.06    UXHSLOJLIJQRFP-UHFFFAOYSA-N                                                                     
A1BH4 SMILES_CANONICAL CACTVS               3.385   "CCc1cccc(C)c1c2sc(cc2)C(O)=O"                                                                  
A1BH4 SMILES           CACTVS               3.385   "CCc1cccc(C)c1c2sc(cc2)C(O)=O"                                                                  
A1BH4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1cccc(c1c2ccc(s2)C(=O)O)C"                                                                  
A1BH4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1cccc(c1c2ccc(s2)C(=O)O)C"                                                                  
# 
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 
A1BH4 "SYSTEMATIC NAME" ACDLabs              14.52   "(5M)-5-(2-ethyl-6-methylphenyl)thiophene-2-carboxylic acid" 
A1BH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(2-ethyl-6-methyl-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 
A1BH4 "Create component" 2024-11-21 RCSB 
A1BH4 "Initial release"  2025-05-14 RCSB 
# 
