data_A1IGO
# 
_chem_comp.id                                    A1IGO 
_chem_comp.name                                  3-phenylthiophene-2-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        203.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGO 
_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        9FWL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IGO N1  N1  N 0 1 N N N N N N -2.994 24.272 13.690 2.075  -2.504 0.329  N1  A1IGO 1  
A1IGO C4  C1  C 0 1 Y N N N N N -4.110 21.187 10.185 0.843  2.023  -0.243 C4  A1IGO 2  
A1IGO C5  C2  C 0 1 Y N N N N N -3.427 21.194 11.459 0.315  0.751  -0.090 C5  A1IGO 3  
A1IGO C6  C3  C 0 1 Y N N N N N -2.877 19.951 12.039 -1.139 0.464  -0.067 C6  A1IGO 4  
A1IGO C7  C4  C 0 1 Y N N N N N -1.570 19.889 12.517 -1.984 1.197  0.766  C7  A1IGO 5  
A1IGO C8  C5  C 0 1 Y N N N N N -1.064 18.713 13.047 -3.337 0.925  0.783  C8  A1IGO 6  
A1IGO C10 C6  C 0 1 Y N N N N N -3.132 17.618 12.627 -3.021 -0.802 -0.853 C10 A1IGO 7  
A1IGO C1  C7  C 0 1 N N N N N N -3.024 22.970 13.428 1.038  -1.650 0.214  C1  A1IGO 8  
A1IGO C2  C8  C 0 1 Y N N N N N -3.423 22.524 12.038 1.286  -0.219 0.039  C2  A1IGO 9  
A1IGO S1  S1  S 0 1 Y N N N N N -4.056 23.677 10.892 2.869  0.541  -0.041 S1  A1IGO 10 
A1IGO C3  C9  C 0 1 Y N N N N N -4.596 22.475 9.767  2.175  2.086  -0.244 C3  A1IGO 11 
A1IGO C9  C10 C 0 1 Y N N N N N -1.836 17.575 13.085 -3.855 -0.071 -0.025 C9  A1IGO 12 
A1IGO C11 C11 C 0 1 Y N N N N N -3.648 18.792 12.099 -1.668 -0.535 -0.883 C11 A1IGO 13 
A1IGO O1  O1  O 0 1 N N N N N N -2.772 22.125 14.292 -0.104 -2.070 0.256  O1  A1IGO 14 
A1IGO H1  H1  H 0 1 N N N N N N -2.762 24.592 14.609 2.985  -2.170 0.296  H1  A1IGO 15 
A1IGO H2  H2  H 0 1 N N N N N N -3.203 24.932 12.969 1.911  -3.453 0.449  H2  A1IGO 16 
A1IGO H4  H3  H 0 1 N N N N N N -4.244 20.291 9.597  0.221  2.899  -0.357 H4  A1IGO 17 
A1IGO H5  H4  H 0 1 N N N N N N -0.944 20.768 12.474 -1.580 1.975  1.398  H5  A1IGO 18 
A1IGO H6  H5  H 0 1 N N N N N N -0.056 18.690 13.433 -3.992 1.492  1.428  H6  A1IGO 19 
A1IGO H8  H6  H 0 1 N N N N N N -3.750 16.734 12.679 -3.432 -1.576 -1.484 H8  A1IGO 20 
A1IGO H3  H7  H 0 1 N N N N N N -5.201 22.663 8.892  2.742  2.998  -0.355 H3  A1IGO 21 
A1IGO H7  H8  H 0 1 N N N N N N -1.427 16.654 13.472 -4.914 -0.280 -0.008 H7  A1IGO 22 
A1IGO H9  H9  H 0 1 N N N N N N -4.662 18.808 11.729 -1.019 -1.103 -1.533 H9  A1IGO 23 
# 
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 
A1IGO N1  C1  SING N N 1  
A1IGO C1  C2  SING N N 2  
A1IGO C2  S1  SING Y N 3  
A1IGO S1  C3  SING Y N 4  
A1IGO C3  C4  DOUB Y N 5  
A1IGO C2  C5  DOUB Y N 6  
A1IGO C5  C6  SING N N 7  
A1IGO C6  C7  DOUB Y N 8  
A1IGO C7  C8  SING Y N 9  
A1IGO C8  C9  DOUB Y N 10 
A1IGO C9  C10 SING Y N 11 
A1IGO C10 C11 DOUB Y N 12 
A1IGO C1  O1  DOUB N N 13 
A1IGO C4  C5  SING Y N 14 
A1IGO C6  C11 SING Y N 15 
A1IGO N1  H1  SING N N 16 
A1IGO N1  H2  SING N N 17 
A1IGO C4  H4  SING N N 18 
A1IGO C7  H5  SING N N 19 
A1IGO C8  H6  SING N N 20 
A1IGO C10 H8  SING N N 21 
A1IGO C3  H3  SING N N 22 
A1IGO C9  H7  SING N N 23 
A1IGO C11 H9  SING N N 24 
# 
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 
A1IGO InChI            InChI                1.06  "InChI=1S/C11H9NOS/c12-11(13)10-9(6-7-14-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13)" 
A1IGO InChIKey         InChI                1.06  SFIDPJRHRJFVLK-UHFFFAOYSA-N                                                 
A1IGO SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1sccc1c2ccccc2"                                                     
A1IGO SMILES           CACTVS               3.385 "NC(=O)c1sccc1c2ccccc2"                                                     
A1IGO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccsc2C(=O)N"                                                   
A1IGO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccsc2C(=O)N"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IGO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        3-phenylthiophene-2-carboxamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGO "Create component" 2024-07-01 PDBE 
A1IGO "Initial release"  2025-07-09 RCSB 
# 
