data_A1B9Y
# 
_chem_comp.id                                    A1B9Y 
_chem_comp.name                                  
;4,4'-(thiophene-2,5-diyl)dibenzoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-15 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        324.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9Y 
_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        9O7J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1B9Y C02 C1  C 0 1 N N N N N N 8.249  -18.585 11.195 6.875  -0.481 -0.004 C02 A1B9Y 1  
A1B9Y C03 C2  C 0 1 Y N N N N N 9.510  -18.052 10.522 5.425  -0.214 -0.002 C03 A1B9Y 2  
A1B9Y C04 C3  C 0 1 Y N N N N N 9.853  -16.713 10.575 4.518  -1.279 -0.001 C04 A1B9Y 3  
A1B9Y C05 C4  C 0 1 Y N N N N N 11.015 -16.273 9.958  3.175  -1.032 0.002  C05 A1B9Y 4  
A1B9Y C06 C5  C 0 1 Y N N N N N 11.826 -17.173 9.291  2.706  0.286  0.003  C06 A1B9Y 5  
A1B9Y C07 C6  C 0 1 Y N N N N N 13.114 -16.746 8.592  1.256  0.553  0.006  C07 A1B9Y 6  
A1B9Y C08 C7  C 0 1 Y N N N N N 13.858 -17.602 7.723  0.686  1.791  0.002  C08 A1B9Y 7  
A1B9Y C09 C8  C 0 1 Y N N N N N 15.084 -16.876 7.197  -0.686 1.791  0.000  C09 A1B9Y 8  
A1B9Y C10 C9  C 0 1 Y N N N N N 15.126 -15.554 7.730  -1.256 0.553  0.003  C10 A1B9Y 9  
A1B9Y C11 C10 C 0 1 Y N N N N N 16.222 -14.546 7.404  -2.706 0.286  0.001  C11 A1B9Y 10 
A1B9Y C12 C11 C 0 1 Y N N N N N 16.304 -13.340 8.075  -3.175 -1.032 0.004  C12 A1B9Y 11 
A1B9Y C13 C12 C 0 1 Y N N N N N 17.310 -12.442 7.755  -4.518 -1.279 0.002  C13 A1B9Y 12 
A1B9Y C14 C13 C 0 1 Y N N N N N 18.230 -12.750 6.768  -5.425 -0.214 -0.003 C14 A1B9Y 13 
A1B9Y C15 C14 C 0 1 N N N N N N 19.336 -11.761 6.420  -6.875 -0.481 -0.004 C15 A1B9Y 14 
A1B9Y C17 C15 C 0 1 Y N N N N N 18.145 -13.954 6.100  -4.956 1.104  -0.005 C17 A1B9Y 15 
A1B9Y C18 C16 C 0 1 Y N N N N N 17.142 -14.849 6.419  -3.613 1.351  0.002  C18 A1B9Y 16 
A1B9Y C20 C17 C 0 1 Y N N N N N 11.479 -18.509 9.241  3.613  1.351  0.002  C20 A1B9Y 17 
A1B9Y C21 C18 C 0 1 Y N N N N N 10.324 -18.948 9.859  4.956  1.104  0.005  C21 A1B9Y 18 
A1B9Y O01 O1  O 0 1 N N N N N N 8.327  -19.581 11.834 7.282  -1.626 -0.004 O01 A1B9Y 19 
A1B9Y O16 O2  O 0 1 N N N N N N 19.286 -10.653 6.836  -7.282 -1.626 -0.002 O16 A1B9Y 20 
A1B9Y S19 S1  S 0 1 Y N N N N N 13.851 -15.311 8.698  -0.000 -0.678 0.007  S19 A1B9Y 21 
A1B9Y H2  H2  H 0 1 N N N N N N 9.218  -16.012 11.096 4.880  -2.297 -0.002 H2  A1B9Y 22 
A1B9Y H3  H3  H 0 1 N N N N N N 11.286 -15.228 9.999  2.474  -1.854 0.002  H3  A1B9Y 23 
A1B9Y H4  H4  H 0 1 N N N N N N 13.588 -18.618 7.476  1.268  2.701  0.001  H4  A1B9Y 24 
A1B9Y H5  H5  H 0 1 N N N N N N 15.814 -17.297 6.521  -1.268 2.701  -0.002 H5  A1B9Y 25 
A1B9Y H6  H6  H 0 1 N N N N N N 15.587 -13.099 8.846  -2.474 -1.854 0.007  H6  A1B9Y 26 
A1B9Y H7  H7  H 0 1 N N N N N N 17.376 -11.499 8.277  -4.880 -2.297 0.003  H7  A1B9Y 27 
A1B9Y H9  H9  H 0 1 N N N N N N 18.861 -14.197 5.329  -5.657 1.926  -0.004 H9  A1B9Y 28 
A1B9Y H10 H10 H 0 1 N N N N N N 17.077 -15.791 5.895  -3.251 2.368  0.001  H10 A1B9Y 29 
A1B9Y H11 H11 H 0 1 N N N N N N 12.111 -19.211 8.718  3.251  2.368  0.003  H11 A1B9Y 30 
A1B9Y H12 H12 H 0 1 N N N N N N 10.058 -19.994 9.823  5.657  1.926  0.005  H12 A1B9Y 31 
A1B9Y O1  O3  O 0 1 N Y N N N N 6.959  -17.910 11.054 7.749  0.545  -0.010 O1  A1B9Y 32 
A1B9Y O2  O4  O 0 1 N Y N N N N 20.462 -12.178 5.580  -7.749 0.545  -0.008 O2  A1B9Y 33 
A1B9Y H1  H1  H 0 1 N N N N N N 6.294  -18.394 11.530 8.689  0.320  -0.015 H1  A1B9Y 34 
A1B9Y H8  H8  H 0 1 N N N N N N 21.059 -11.448 5.465  -8.689 0.320  -0.009 H8  A1B9Y 35 
# 
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 
A1B9Y C17 C18 DOUB Y N 1  
A1B9Y C17 C14 SING Y N 2  
A1B9Y C18 C11 SING Y N 3  
A1B9Y C15 C14 SING N N 4  
A1B9Y C15 O16 DOUB N N 5  
A1B9Y C14 C13 DOUB Y N 6  
A1B9Y C09 C08 SING Y N 7  
A1B9Y C09 C10 DOUB Y N 8  
A1B9Y C11 C10 SING N N 9  
A1B9Y C11 C12 DOUB Y N 10 
A1B9Y C08 C07 DOUB Y N 11 
A1B9Y C10 S19 SING Y N 12 
A1B9Y C13 C12 SING Y N 13 
A1B9Y C07 S19 SING Y N 14 
A1B9Y C07 C06 SING N N 15 
A1B9Y C20 C06 DOUB Y N 16 
A1B9Y C20 C21 SING Y N 17 
A1B9Y C06 C05 SING Y N 18 
A1B9Y C21 C03 DOUB Y N 19 
A1B9Y C05 C04 DOUB Y N 20 
A1B9Y C03 C04 SING Y N 21 
A1B9Y C03 C02 SING N N 22 
A1B9Y C02 O01 DOUB N N 23 
A1B9Y C04 H2  SING N N 24 
A1B9Y C05 H3  SING N N 25 
A1B9Y C08 H4  SING N N 26 
A1B9Y C09 H5  SING N N 27 
A1B9Y C12 H6  SING N N 28 
A1B9Y C13 H7  SING N N 29 
A1B9Y C17 H9  SING N N 30 
A1B9Y C18 H10 SING N N 31 
A1B9Y C20 H11 SING N N 32 
A1B9Y C21 H12 SING N N 33 
A1B9Y C02 O1  SING N N 34 
A1B9Y C15 O2  SING N N 35 
A1B9Y O1  H1  SING N N 36 
A1B9Y O2  H8  SING N N 37 
# 
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 
A1B9Y SMILES           ACDLabs              14.52   "O=C(O)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)C(=O)O"                                                                          
A1B9Y InChI            InChI                1.06    "InChI=1S/C18H12O4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H,19,20)(H,21,22)" 
A1B9Y InChIKey         InChI                1.06    XUZWFMDZGVUJPF-UHFFFAOYSA-N                                                                                          
A1B9Y SMILES_CANONICAL CACTVS               3.385   "OC(=O)c1ccc(cc1)c2sc(cc2)c3ccc(cc3)C(O)=O"                                                                          
A1B9Y SMILES           CACTVS               3.385   "OC(=O)c1ccc(cc1)c2sc(cc2)c3ccc(cc3)C(O)=O"                                                                          
A1B9Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2ccc(s2)c3ccc(cc3)C(=O)O)C(=O)O"                                                                          
A1B9Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2ccc(s2)c3ccc(cc3)C(=O)O)C(=O)O"                                                                          
# 
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 
A1B9Y "SYSTEMATIC NAME" ACDLabs              14.52   
;4,4'-(thiophene-2,5-diyl)dibenzoic acid
;
A1B9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[5-(4-carboxyphenyl)thiophen-2-yl]benzoic 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 
A1B9Y "Create component" 2025-04-15 RCSB 
A1B9Y "Modify PCM"       2025-04-15 RCSB 
A1B9Y "Initial release"  2025-07-30 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1B9Y GLY None Crosslinker "Amino-acid backbone" N-terminal C02 N ? ? 
2 A1B9Y GLY None Crosslinker "Amino-acid backbone" N-terminal C15 N ? ? 
# 
