data_A1B9Z
# 
_chem_comp.id                                    A1B9Z 
_chem_comp.name                                  
;2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 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                        352.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9Z 
_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        9O7K 
_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 
A1B9Z C02 C1  C 0 1 N N N N N N 24.643 -6.689  51.582 7.533  -0.505 -0.417 C02 A1B9Z 1  
A1B9Z C36 C2  C 0 1 N N N N N N 25.706 -7.710  51.985 6.853  -0.413 0.924  C36 A1B9Z 2  
A1B9Z C37 C3  C 0 1 Y N N N N N 25.003 -9.069  52.315 5.384  -0.143 0.725  C37 A1B9Z 3  
A1B9Z C38 C4  C 0 1 Y N N N N N 24.186 -9.167  53.422 4.499  -1.200 0.607  C38 A1B9Z 4  
A1B9Z C39 C5  C 0 1 Y N N N N N 23.574 -10.367 53.717 3.153  -0.960 0.425  C39 A1B9Z 5  
A1B9Z C40 C6  C 0 1 Y N N N N N 23.779 -11.451 52.882 2.684  0.353  0.361  C40 A1B9Z 6  
A1B9Z C41 C7  C 0 1 Y N N N N N 23.165 -12.757 53.175 1.243  0.618  0.167  C41 A1B9Z 7  
A1B9Z C42 C8  C 0 1 Y N N N N N 21.914 -13.075 53.681 0.681  1.844  0.090  C42 A1B9Z 8  
A1B9Z C43 C9  C 0 1 Y N N N N N 21.731 -14.477 53.840 -0.681 1.843  -0.094 C43 A1B9Z 9  
A1B9Z C44 C10 C 0 1 Y N N N N N 22.839 -15.240 53.465 -1.244 0.618  -0.169 C44 A1B9Z 10 
A1B9Z C45 C11 C 0 1 Y N N N N N 23.051 -16.748 53.487 -2.684 0.353  -0.363 C45 A1B9Z 11 
A1B9Z C46 C12 C 0 1 Y N N N N N 22.608 -17.525 54.517 -3.153 -0.961 -0.424 C46 A1B9Z 12 
A1B9Z C47 C13 C 0 1 Y N N N N N 22.843 -18.877 54.489 -4.500 -1.201 -0.605 C47 A1B9Z 13 
A1B9Z C48 C14 C 0 1 Y N N N N N 23.544 -19.414 53.427 -5.385 -0.144 -0.725 C48 A1B9Z 14 
A1B9Z C49 C15 C 0 1 N N N N N N 23.823 -20.890 53.383 -6.854 -0.415 -0.922 C49 A1B9Z 15 
A1B9Z C50 C16 C 0 1 N N N N N N 22.875 -21.595 54.335 -7.532 -0.503 0.421  C50 A1B9Z 16 
A1B9Z C85 C17 C 0 1 Y N N N N N 24.001 -18.632 52.410 -4.926 1.160  -0.664 C85 A1B9Z 17 
A1B9Z C86 C18 C 0 1 Y N N N N N 23.763 -17.284 52.440 -3.583 1.415  -0.479 C86 A1B9Z 18 
A1B9Z C88 C19 C 0 1 Y N N N N N 24.606 -11.361 51.786 3.582  1.416  0.481  C88 A1B9Z 19 
A1B9Z C89 C20 C 0 1 Y N N N N N 25.223 -10.152 51.494 4.925  1.161  0.668  C89 A1B9Z 20 
A1B9Z O01 O1  O 0 1 N N N N N N 23.797 -6.990  50.846 6.891  -0.360 -1.431 O01 A1B9Z 21 
A1B9Z O84 O2  O 0 1 N N N N N N 23.187 -21.776 55.465 -6.889 -0.361 1.434  O84 A1B9Z 22 
A1B9Z S87 S1  S 0 1 Y N N N N N 24.009 -14.186 52.955 0.001  -0.614 -0.007 S87 A1B9Z 23 
A1B9Z H2  H2  H 0 1 N N N N N N 26.415 -7.852  51.156 6.980  -1.353 1.461  H2  A1B9Z 24 
A1B9Z H3  H3  H 0 1 N N N N N N 26.247 -7.349  52.872 7.297  0.398  1.502  H3  A1B9Z 25 
A1B9Z H4  H4  H 0 1 N N N N N N 24.026 -8.307  54.055 4.863  -2.216 0.657  H4  A1B9Z 26 
A1B9Z H5  H5  H 0 1 N N N N N N 22.943 -10.459 54.589 2.464  -1.786 0.332  H5  A1B9Z 27 
A1B9Z H6  H6  H 0 1 N N N N N N 21.162 -12.340 53.927 1.257  2.754  0.167  H6  A1B9Z 28 
A1B9Z H7  H7  H 0 1 N N N N N N 20.817 -14.912 54.217 -1.257 2.753  -0.172 H7  A1B9Z 29 
A1B9Z H8  H8  H 0 1 N N N N N N 22.078 -17.081 55.346 -2.464 -1.787 -0.331 H8  A1B9Z 30 
A1B9Z H9  H9  H 0 1 N N N N N N 22.485 -19.512 55.286 -4.864 -2.217 -0.654 H9  A1B9Z 31 
A1B9Z H10 H10 H 0 1 N N N N N N 23.667 -21.265 52.361 -7.298 0.395  -1.500 H10 A1B9Z 32 
A1B9Z H11 H11 H 0 1 N N N N N N 24.863 -21.079 53.689 -6.982 -1.356 -1.456 H11 A1B9Z 33 
A1B9Z H13 H13 H 0 1 N N N N N N 24.546 -19.071 51.587 -5.623 1.980  -0.755 H13 A1B9Z 34 
A1B9Z H14 H14 H 0 1 N N N N N N 24.131 -16.648 51.649 -3.227 2.433  -0.432 H14 A1B9Z 35 
A1B9Z H15 H15 H 0 1 N N N N N N 24.774 -12.224 51.158 3.226  2.434  0.432  H15 A1B9Z 36 
A1B9Z H16 H16 H 0 1 N N N N N N 25.868 -10.062 50.633 5.621  1.982  0.762  H16 A1B9Z 37 
A1B9Z O2  O3  O 0 1 N Y N N N N 24.676 -5.369  52.152 8.852  -0.742 -0.487 O2  A1B9Z 38 
A1B9Z O1  O4  O 0 1 N Y N N N N 21.606 -22.060 53.868 -8.852 -0.740 0.492  O1  A1B9Z 39 
A1B9Z H1  H1  H 0 1 N N N N N N 23.939 -4.865  51.828 9.244  -0.792 -1.369 H1  A1B9Z 40 
A1B9Z H12 H12 H 0 1 N N N N N N 21.143 -22.486 54.580 -9.242 -0.788 1.375  H12 A1B9Z 41 
# 
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 
A1B9Z O01 C02 DOUB N N 1  
A1B9Z C89 C88 DOUB Y N 2  
A1B9Z C89 C37 SING Y N 3  
A1B9Z C02 C36 SING N N 4  
A1B9Z C88 C40 SING Y N 5  
A1B9Z C36 C37 SING N N 6  
A1B9Z C37 C38 DOUB Y N 7  
A1B9Z C85 C86 DOUB Y N 8  
A1B9Z C85 C48 SING Y N 9  
A1B9Z C86 C45 SING Y N 10 
A1B9Z C40 C41 SING N N 11 
A1B9Z C40 C39 DOUB Y N 12 
A1B9Z S87 C41 SING Y N 13 
A1B9Z S87 C44 SING Y N 14 
A1B9Z C41 C42 DOUB Y N 15 
A1B9Z C49 C48 SING N N 16 
A1B9Z C49 C50 SING N N 17 
A1B9Z C38 C39 SING Y N 18 
A1B9Z C48 C47 DOUB Y N 19 
A1B9Z C44 C45 SING N N 20 
A1B9Z C44 C43 DOUB Y N 21 
A1B9Z C45 C46 DOUB Y N 22 
A1B9Z C42 C43 SING Y N 23 
A1B9Z C50 O84 DOUB N N 24 
A1B9Z C47 C46 SING Y N 25 
A1B9Z C36 H2  SING N N 26 
A1B9Z C36 H3  SING N N 27 
A1B9Z C38 H4  SING N N 28 
A1B9Z C39 H5  SING N N 29 
A1B9Z C42 H6  SING N N 30 
A1B9Z C43 H7  SING N N 31 
A1B9Z C46 H8  SING N N 32 
A1B9Z C47 H9  SING N N 33 
A1B9Z C49 H10 SING N N 34 
A1B9Z C49 H11 SING N N 35 
A1B9Z C85 H13 SING N N 36 
A1B9Z C86 H14 SING N N 37 
A1B9Z C88 H15 SING N N 38 
A1B9Z C89 H16 SING N N 39 
A1B9Z C02 O2  SING N N 40 
A1B9Z C50 O1  SING N N 41 
A1B9Z O2  H1  SING N N 42 
A1B9Z O1  H12 SING N N 43 
# 
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 
A1B9Z SMILES           ACDLabs              14.52   "O=C(O)Cc1ccc(cc1)c1ccc(s1)c1ccc(CC(=O)O)cc1"                                                                                      
A1B9Z InChI            InChI                1.06    "InChI=1S/C20H16O4S/c21-19(22)11-13-1-5-15(6-2-13)17-9-10-18(25-17)16-7-3-14(4-8-16)12-20(23)24/h1-10H,11-12H2,(H,21,22)(H,23,24)" 
A1B9Z InChIKey         InChI                1.06    ZDYJCKHDQKYXFY-UHFFFAOYSA-N                                                                                                        
A1B9Z SMILES_CANONICAL CACTVS               3.385   "OC(=O)Cc1ccc(cc1)c2sc(cc2)c3ccc(CC(O)=O)cc3"                                                                                      
A1B9Z SMILES           CACTVS               3.385   "OC(=O)Cc1ccc(cc1)c2sc(cc2)c3ccc(CC(O)=O)cc3"                                                                                      
A1B9Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(=O)O)c2ccc(s2)c3ccc(cc3)CC(=O)O"                                                                                      
A1B9Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(=O)O)c2ccc(s2)c3ccc(cc3)CC(=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 
A1B9Z "SYSTEMATIC NAME" ACDLabs              14.52   
;2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid
;
A1B9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[4-[5-[4-(2-hydroxy-2-oxoethyl)phenyl]thiophen-2-yl]phenyl]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 
A1B9Z "Create component" 2025-04-15 RCSB 
A1B9Z "Modify PCM"       2025-04-15 RCSB 
A1B9Z "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 A1B9Z GLY None Crosslinker "Amino-acid backbone" N-terminal C02 N ? ? 
2 A1B9Z GLY None Crosslinker "Amino-acid backbone" N-terminal C50 N ? ? 
# 
