data_A1A5C
# 
_chem_comp.id                                    A1A5C 
_chem_comp.name                                  "2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        316.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5C 
_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        7HCH 
_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 
A1A5C N2  N1  N 0 1 Y N N N N N 11.087 4.920  3.042  -1.677 2.513  0.043  N2  A1A5C 1  
A1A5C C3  C1  C 0 1 Y N N N N N 14.353 4.332  4.678  -2.570 -0.982 0.219  C3  A1A5C 2  
A1A5C C6  C2  C 0 1 Y N N N N N 13.181 3.072  2.623  -0.276 0.232  0.440  C6  A1A5C 3  
A1A5C C9  C3  C 0 1 Y N N N N N 13.874 -2.083 1.963  4.235  0.161  1.925  C9  A1A5C 4  
A1A5C C12 C4  C 0 1 Y N N N N N 13.170 0.153  0.330  2.921  -0.208 -0.492 C12 A1A5C 5  
A1A5C C14 C5  C 0 1 Y N N N N N 11.120 3.970  2.108  -0.377 2.525  0.227  C14 A1A5C 6  
A1A5C C1  C6  C 0 1 N N N N N N 14.760 5.961  6.614  -4.946 -1.712 -0.058 C1  A1A5C 7  
A1A5C C10 C7  C 0 1 Y N N N N N 13.172 -2.286 0.767  4.857  0.510  0.737  C10 A1A5C 8  
A1A5C C11 C8  C 0 1 Y N N N N N 12.829 -1.181 -0.034 4.211  0.330  -0.467 C11 A1A5C 9  
A1A5C C13 C9  C 0 1 N N N N N N 12.737 1.254  -0.615 2.223  -0.398 -1.774 C13 A1A5C 10 
A1A5C C15 C10 C 0 1 Y N N N N N 12.211 4.922  3.810  -2.364 1.364  0.045  C15 A1A5C 11 
A1A5C C2  C11 C 0 1 Y N N N N N 13.976 5.382  5.485  -3.840 -0.690 0.012  C2  A1A5C 12 
A1A5C C4  C12 C 0 1 N N N N N N 15.670 3.635  4.863  -2.083 -2.395 0.410  C4  A1A5C 13 
A1A5C C5  C13 C 0 1 Y N N N N N 13.328 4.033  3.678  -1.679 0.162  0.246  C5  A1A5C 14 
A1A5C C7  C14 C 0 1 Y N N N N N 13.868 0.348  1.570  2.292  -0.556 0.715  C7  A1A5C 15 
A1A5C C8  C15 C 0 1 Y N N N N N 14.219 -0.777 2.346  2.962  -0.371 1.918  C8  A1A5C 16 
A1A5C N1  N2  N 0 1 Y N N N N N 12.075 3.073  1.846  0.316  1.418  0.421  N1  A1A5C 17 
A1A5C O1  O1  O 0 1 N N N N N N 11.804 1.002  -1.414 1.098  -0.858 -1.791 O1  A1A5C 18 
A1A5C O2  O2  O 0 1 N N N N N N 13.288 2.377  -0.598 2.831  -0.063 -2.929 O2  A1A5C 19 
A1A5C S1  S1  S 0 1 N N N N N N 14.446 1.887  2.258  0.666  -1.234 0.702  S1  A1A5C 20 
A1A5C S2  S2  S 0 1 Y N N N N N 12.432 6.076  5.110  -4.078 1.038  -0.171 S2  A1A5C 21 
A1A5C H8  H1  H 0 1 N N N N N N 14.147 -2.923 2.584  4.752  0.302  2.863  H8  A1A5C 22 
A1A5C H11 H2  H 0 1 N N N N N N 10.249 3.918  1.471  0.143  3.471  0.219  H11 A1A5C 23 
A1A5C H2  H3  H 0 1 N N N N N N 14.198 6.794  7.062  -5.357 -1.870 0.939  H2  A1A5C 24 
A1A5C H3  H4  H 0 1 N N N N N N 14.935 5.186  7.374  -5.731 -1.352 -0.723 H3  A1A5C 25 
A1A5C H1  H5  H 0 1 N N N N N N 15.726 6.331  6.238  -4.548 -2.652 -0.441 H1  A1A5C 26 
A1A5C H9  H6  H 0 1 N N N N N N 12.896 -3.285 0.462  5.854  0.926  0.755  H9  A1A5C 27 
A1A5C H10 H7  H 0 1 N N N N N N 12.290 -1.350 -0.954 4.701  0.604  -1.389 H10 A1A5C 28 
A1A5C H5  H8  H 0 1 N N N N N N 16.437 4.131  4.251  -1.820 -2.823 -0.557 H5  A1A5C 29 
A1A5C H6  H9  H 0 1 N N N N N N 15.962 3.678  5.923  -1.205 -2.392 1.057  H6  A1A5C 30 
A1A5C H4  H10 H 0 1 N N N N N N 15.576 2.584  4.552  -2.870 -2.992 0.870  H4  A1A5C 31 
A1A5C H7  H11 H 0 1 N N N N N N 14.770 -0.629 3.263  2.486  -0.645 2.848  H7  A1A5C 32 
A1A5C H12 H12 H 0 1 N N N N N N 12.887 2.937  -1.253 2.333  -0.206 -3.746 H12 A1A5C 33 
# 
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 
A1A5C O1  C13 DOUB N N 1  
A1A5C C13 O2  SING N N 2  
A1A5C C13 C12 SING N N 3  
A1A5C C11 C12 DOUB Y N 4  
A1A5C C11 C10 SING Y N 5  
A1A5C C12 C7  SING Y N 6  
A1A5C C10 C9  DOUB Y N 7  
A1A5C C7  S1  SING N N 8  
A1A5C C7  C8  DOUB Y N 9  
A1A5C N1  C14 DOUB Y N 10 
A1A5C N1  C6  SING Y N 11 
A1A5C C9  C8  SING Y N 12 
A1A5C C14 N2  SING Y N 13 
A1A5C S1  C6  SING N N 14 
A1A5C C6  C5  DOUB Y N 15 
A1A5C N2  C15 DOUB Y N 16 
A1A5C C5  C15 SING Y N 17 
A1A5C C5  C3  SING Y N 18 
A1A5C C15 S2  SING Y N 19 
A1A5C C3  C4  SING N N 20 
A1A5C C3  C2  DOUB Y N 21 
A1A5C S2  C2  SING Y N 22 
A1A5C C2  C1  SING N N 23 
A1A5C C9  H8  SING N N 24 
A1A5C C14 H11 SING N N 25 
A1A5C C1  H2  SING N N 26 
A1A5C C1  H3  SING N N 27 
A1A5C C1  H1  SING N N 28 
A1A5C C10 H9  SING N N 29 
A1A5C C11 H10 SING N N 30 
A1A5C C4  H5  SING N N 31 
A1A5C C4  H6  SING N N 32 
A1A5C C4  H4  SING N N 33 
A1A5C C8  H7  SING N N 34 
A1A5C O2  H12 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 
A1A5C SMILES           ACDLabs              14.52   "O=C(O)c1ccccc1Sc1ncnc2sc(C)c(C)c21"                                                                         
A1A5C InChI            InChI                1.06    "InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)" 
A1A5C InChIKey         InChI                1.06    TZPXEPYUAQIFRO-UHFFFAOYSA-N                                                                                  
A1A5C SMILES_CANONICAL CACTVS               3.385   "Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C"                                                                           
A1A5C SMILES           CACTVS               3.385   "Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C"                                                                           
A1A5C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=O)O)C"                                                                         
A1A5C SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=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 
A1A5C "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid" 
A1A5C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic 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 
A1A5C "Create component" 2024-09-09 RCSB 
A1A5C "Initial release"  2025-06-11 RCSB 
# 
