data_A1CLY
# 
_chem_comp.id                                    A1CLY 
_chem_comp.name                                  "N-(4-fluorophenyl)thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 F 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                     2025-08-05 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        221.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLY 
_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        9PW8 
_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 
A1CLY C14 C1  C 0 1 Y N N N N N -10.720 15.337 18.711 4.664  0.454  -0.173 C14 A1CLY 1  
A1CLY C12 C2  C 0 1 Y N N N N N -8.652  16.021 19.459 3.249  -1.291 0.269  C12 A1CLY 2  
A1CLY C10 C3  C 0 1 Y N N N N N -8.135  20.990 21.386 -1.878 -0.815 -0.519 C10 A1CLY 3  
A1CLY C11 C4  C 0 1 Y N N N N N -9.251  17.234 19.212 2.316  -0.309 0.087  C11 A1CLY 4  
A1CLY C13 C5  C 0 1 Y N N N N N -9.516  14.935 19.164 4.541  -0.847 0.117  C13 A1CLY 5  
A1CLY C2  C6  C 0 1 N N N N N N -8.809  18.629 19.392 0.864  -0.487 0.187  C2  A1CLY 6  
A1CLY C4  C7  C 0 1 Y N N N N N -7.321  20.062 20.750 -1.345 0.370  -0.028 C4  A1CLY 7  
A1CLY C5  C8  C 0 1 Y N N N N N -6.008  20.395 20.432 -2.189 1.364  0.450  C5  A1CLY 8  
A1CLY C6  C9  C 0 1 Y N N N N N -5.518  21.647 20.748 -3.557 1.173  0.435  C6  A1CLY 9  
A1CLY C7  C10 C 0 1 Y N N N N N -6.345  22.542 21.375 -4.087 -0.009 -0.054 C7  A1CLY 10 
A1CLY C9  C11 C 0 1 Y N N N N N -7.644  22.243 21.701 -3.247 -1.000 -0.536 C9  A1CLY 11 
A1CLY F8  F1  F 0 1 N N N N N N -5.872  23.778 21.663 -5.425 -0.195 -0.067 F8  A1CLY 12 
A1CLY N3  N1  N 0 1 N N N N N N -7.897  18.833 20.363 0.041  0.561  -0.014 N3  A1CLY 13 
A1CLY O1  O1  O 0 1 N N N N N N -9.262  19.524 18.681 0.402  -1.582 0.452  O1  A1CLY 14 
A1CLY S15 S1  S 0 1 Y N N N N N -10.848 17.024 18.628 3.135  1.204  -0.271 S15 A1CLY 15 
A1CLY H14 H1  H 0 1 N N N N N N -11.514 14.660 18.432 5.606  0.962  -0.320 H14 A1CLY 16 
A1CLY H12 H2  H 0 1 N N N N N N -7.645  15.909 19.833 2.997  -2.314 0.504  H12 A1CLY 17 
A1CLY H10 H3  H 0 1 N N N N N N -9.154  20.732 21.635 -1.224 -1.589 -0.891 H10 A1CLY 18 
A1CLY H13 H4  H 0 1 N N N N N N -9.239  13.899 19.289 5.395  -1.500 0.222  H13 A1CLY 19 
A1CLY H5  H5  H 0 1 N N N N N N -5.372  19.675 19.938 -1.776 2.286  0.832  H5  A1CLY 20 
A1CLY H6  H6  H 0 1 N N N N N N -4.501  21.916 20.505 -4.214 1.946  0.806  H6  A1CLY 21 
A1CLY H9  H7  H 0 1 N N N N N N -8.270  22.972 22.194 -3.662 -1.921 -0.917 H9  A1CLY 22 
A1CLY H3  H8  H 0 1 N N N N N N -7.595  18.023 20.865 0.410  1.448  -0.148 H3  A1CLY 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 
A1CLY O1  C2  DOUB N N 1  
A1CLY C2  N3  SING N N 2  
A1CLY N3  C4  SING N N 3  
A1CLY C4  C5  DOUB Y N 4  
A1CLY C5  C6  SING Y N 5  
A1CLY C6  C7  DOUB Y N 6  
A1CLY C7  F8  SING N N 7  
A1CLY C7  C9  SING Y N 8  
A1CLY C9  C10 DOUB Y N 9  
A1CLY C2  C11 SING N N 10 
A1CLY C11 C12 DOUB Y N 11 
A1CLY C12 C13 SING Y N 12 
A1CLY C13 C14 DOUB Y N 13 
A1CLY C14 S15 SING Y N 14 
A1CLY C10 C4  SING Y N 15 
A1CLY S15 C11 SING Y N 16 
A1CLY C14 H14 SING N N 17 
A1CLY C12 H12 SING N N 18 
A1CLY C10 H10 SING N N 19 
A1CLY C13 H13 SING N N 20 
A1CLY C5  H5  SING N N 21 
A1CLY C6  H6  SING N N 22 
A1CLY C9  H9  SING N N 23 
A1CLY N3  H3  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 
A1CLY SMILES           ACDLabs              14.52   "O=C(Nc1ccc(F)cc1)c1cccs1"                                                     
A1CLY InChI            InChI                1.06    "InChI=1S/C11H8FNOS/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)" 
A1CLY InChIKey         InChI                1.06    GCPZKOCHNSMRNY-UHFFFAOYSA-N                                                    
A1CLY SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(NC(=O)c2sccc2)cc1"                                                     
A1CLY SMILES           CACTVS               3.385   "Fc1ccc(NC(=O)c2sccc2)cc1"                                                     
A1CLY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C(=O)Nc2ccc(cc2)F"                                                   
A1CLY SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C(=O)Nc2ccc(cc2)F"                                                   
# 
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 
A1CLY "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-fluorophenyl)thiophene-2-carboxamide"    
A1CLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-fluorophenyl)thiophene-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 
A1CLY "Create component" 2025-08-05 RCSB 
A1CLY "Initial release"  2025-11-26 RCSB 
# 
