data_A1CA8
# 
_chem_comp.id                                    A1CA8 
_chem_comp.name                                  "2-{[(thiophen-3-yl)methyl]amino}benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-05 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        233.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA8 
_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        9OGW 
_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 
A1CA8 C10 C1  C 0 1 Y N N N N N -31.470 15.451 3.668  2.252  -0.685 0.024  C10 A1CA8 1  
A1CA8 C01 C2  C 0 1 Y N N N N N -34.521 17.407 -1.213 -3.819 0.015  -0.040 C01 A1CA8 2  
A1CA8 C02 C3  C 0 1 Y N N N N N -33.456 17.047 -0.374 -2.469 0.377  0.011  C02 A1CA8 3  
A1CA8 C03 C4  C 0 1 Y N N N N N -33.662 16.260 0.792  -1.484 -0.624 0.012  C03 A1CA8 4  
A1CA8 C04 C5  C 0 1 N N N N N N -32.801 15.428 2.974  0.887  -1.317 -0.061 C04 A1CA8 5  
A1CA8 C05 C6  C 0 1 Y N N N N N -34.959 15.843 1.119  -1.861 -1.960 -0.037 C05 A1CA8 6  
A1CA8 C06 C7  C 0 1 Y N N N N N -36.004 16.197 0.257  -3.197 -2.300 -0.087 C06 A1CA8 7  
A1CA8 C07 C8  C 0 1 Y N N N N N -35.823 16.984 -0.893 -4.173 -1.315 -0.088 C07 A1CA8 8  
A1CA8 C08 C9  C 0 1 N N N N N N -32.123 17.506 -0.703 -2.084 1.797  0.062  C08 A1CA8 9  
A1CA8 C09 C10 C 0 1 Y N N N N N -31.039 14.356 4.366  2.906  -0.241 -1.051 C09 A1CA8 10 
A1CA8 C11 C11 C 0 1 Y N N N N N -30.544 16.526 3.747  2.921  -0.515 1.224  C11 A1CA8 11 
A1CA8 C12 C12 C 0 1 Y N N N N N -29.405 16.234 4.484  4.117  0.067  1.123  C12 A1CA8 12 
A1CA8 N01 N1  N 0 1 N N N N N N -32.589 15.902 1.619  -0.140 -0.279 0.061  N01 A1CA8 13 
A1CA8 O01 O1  O 0 1 N N N N N N -31.103 17.198 -0.119 -3.023 2.755  -0.058 O01 A1CA8 14 
A1CA8 O02 O2  O 0 1 N N N N N N -31.950 18.353 -1.691 -0.918 2.105  0.213  O02 A1CA8 15 
A1CA8 S01 S1  S 0 1 Y N N N N N -29.504 14.621 5.098  4.454  0.435  -0.563 S01 A1CA8 16 
A1CA8 H1  H1  H 0 1 N N N N N N -34.343 18.003 -2.096 -4.583 0.779  -0.037 H1  A1CA8 17 
A1CA8 H2  H2  H 0 1 N N N N N N -33.510 16.087 3.497  0.780  -1.823 -1.020 H2  A1CA8 18 
A1CA8 H3  H3  H 0 1 N N N N N N -33.199 14.403 2.956  0.771  -2.040 0.746  H3  A1CA8 19 
A1CA8 H4  H4  H 0 1 N N N N N N -35.147 15.264 2.011  -1.108 -2.734 -0.036 H4  A1CA8 20 
A1CA8 H5  H5  H 0 1 N N N N N N -37.000 15.848 0.488  -3.486 -3.340 -0.125 H5  A1CA8 21 
A1CA8 H6  H6  H 0 1 N N N N N N -36.663 17.257 -1.515 -5.216 -1.592 -0.127 H6  A1CA8 22 
A1CA8 H7  H7  H 0 1 N N N N N N -31.596 13.434 4.448  2.540  -0.290 -2.066 H7  A1CA8 23 
A1CA8 H8  H8  H 0 1 N N N N N N -30.711 17.483 3.276  2.505  -0.829 2.170  H8  A1CA8 24 
A1CA8 H9  H9  H 0 1 N N N N N N -28.581 16.912 4.649  4.778  0.279  1.951  H9  A1CA8 25 
A1CA8 H10 H10 H 0 1 N N N N N N -32.094 15.177 1.141  0.119  0.648  0.177  H10 A1CA8 26 
A1CA8 H11 H11 H 0 1 N N N N N N -30.365 17.649 -0.511 -2.722 3.673  -0.019 H11 A1CA8 27 
# 
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 
A1CA8 O02 C08 DOUB N N 1  
A1CA8 C01 C07 DOUB Y N 2  
A1CA8 C01 C02 SING Y N 3  
A1CA8 C07 C06 SING Y N 4  
A1CA8 C08 C02 SING N N 5  
A1CA8 C08 O01 SING N N 6  
A1CA8 C02 C03 DOUB Y N 7  
A1CA8 C06 C05 DOUB Y N 8  
A1CA8 C03 C05 SING Y N 9  
A1CA8 C03 N01 SING N N 10 
A1CA8 N01 C04 SING N N 11 
A1CA8 C04 C10 SING N N 12 
A1CA8 C10 C11 SING Y N 13 
A1CA8 C10 C09 DOUB Y N 14 
A1CA8 C11 C12 DOUB Y N 15 
A1CA8 C09 S01 SING Y N 16 
A1CA8 C12 S01 SING Y N 17 
A1CA8 C01 H1  SING N N 18 
A1CA8 C04 H2  SING N N 19 
A1CA8 C04 H3  SING N N 20 
A1CA8 C05 H4  SING N N 21 
A1CA8 C06 H5  SING N N 22 
A1CA8 C07 H6  SING N N 23 
A1CA8 C09 H7  SING N N 24 
A1CA8 C11 H8  SING N N 25 
A1CA8 C12 H9  SING N N 26 
A1CA8 N01 H10 SING N N 27 
A1CA8 O01 H11 SING N N 28 
# 
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 
A1CA8 SMILES           ACDLabs              14.52   "O=C(O)c1ccccc1NCc1ccsc1"                                                                   
A1CA8 InChI            InChI                1.06    "InChI=1S/C12H11NO2S/c14-12(15)10-3-1-2-4-11(10)13-7-9-5-6-16-8-9/h1-6,8,13H,7H2,(H,14,15)" 
A1CA8 InChIKey         InChI                1.06    CQPYVRZZIPFQIS-UHFFFAOYSA-N                                                                 
A1CA8 SMILES_CANONICAL CACTVS               3.385   "OC(=O)c1ccccc1NCc2cscc2"                                                                   
A1CA8 SMILES           CACTVS               3.385   "OC(=O)c1ccccc1NCc2cscc2"                                                                   
A1CA8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)C(=O)O)NCc2ccsc2"                                                               
A1CA8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)C(=O)O)NCc2ccsc2"                                                               
# 
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 
A1CA8 "SYSTEMATIC NAME" ACDLabs              14.52   "2-{[(thiophen-3-yl)methyl]amino}benzoic acid" 
A1CA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(thiophen-3-ylmethylamino)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 
A1CA8 "Create component" 2025-05-05 RCSB 
A1CA8 "Initial release"  2025-10-22 RCSB 
# 
