data_A1E1J
# 
_chem_comp.id                                    A1E1J 
_chem_comp.name                                  "7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Br Cl 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                     2025-12-02 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        382.659 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E1J 
_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        9XW4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1E1J C02  C1  C  0 1 Y N N N N N 28.627 102.736 48.894 -1.438 -2.353 0.455  C02  A1E1J 1  
A1E1J C03  C2  C  0 1 Y N N N N N 29.257 101.610 48.455 -0.226 -1.777 0.686  C03  A1E1J 2  
A1E1J C04  C3  C  0 1 Y N N N N N 28.765 100.384 48.800 -0.057 -0.381 0.545  C04  A1E1J 3  
A1E1J C05  C4  C  0 1 Y N N N N N 29.359 99.133  48.377 1.140  0.419  0.743  C05  A1E1J 4  
A1E1J C07  C5  C  0 1 Y N N N N N 31.306 100.051 46.896 3.261  -0.564 0.151  C07  A1E1J 5  
A1E1J C08  C6  C  0 1 Y N N N N N 30.706 100.891 45.941 2.981  -0.373 -1.196 C08  A1E1J 6  
A1E1J C09  C7  C  0 1 Y N N N N N 31.392 101.996 45.435 3.878  -0.803 -2.154 C09  A1E1J 7  
A1E1J C10  C8  C  0 1 Y N N N N N 32.703 102.240 45.828 5.054  -1.423 -1.774 C10  A1E1J 8  
A1E1J C11  C9  C  0 1 Y N N N N N 33.315 101.407 46.759 5.336  -1.614 -0.434 C11  A1E1J 9  
A1E1J C12  C10 C  0 1 Y N N N N N 32.617 100.327 47.294 4.444  -1.187 0.530  C12  A1E1J 10 
A1E1J C13  C11 C  0 1 Y N N N N N 28.644 98.040  48.884 0.962  1.747  0.524  C13  A1E1J 11 
A1E1J C14  C12 C  0 1 N N N N N N 29.016 96.590  48.624 1.978  2.725  0.652  C14  A1E1J 12 
A1E1J C18  C13 C  0 1 Y N N N N N 27.609 100.309 49.602 -1.154 0.397  0.166  C18  A1E1J 13 
A1E1J C19  C14 C  0 1 Y N N N N N 26.992 101.505 50.037 -2.392 -0.218 -0.067 C19  A1E1J 14 
A1E1J C21  C15 C  0 1 Y N N N N N 27.492 102.739 49.688 -2.528 -1.579 0.078  C21  A1E1J 15 
A1E1J N06  N1  N  0 1 N N N N N N 30.562 98.931  47.504 2.359  -0.126 1.123  N06  A1E1J 16 
A1E1J O15  O1  O  0 1 N N N N N N 30.241 96.256  48.633 1.731  4.005  0.303  O15  A1E1J 17 
A1E1J O16  O2  O  0 1 N N N N N N 28.093 95.760  48.400 3.074  2.411  1.078  O16  A1E1J 18 
A1E1J S17  S1  S  0 1 Y N N N N N 27.326 98.630  49.799 -0.693 2.090  0.060  S17  A1E1J 19 
A1E1J BR20 BR1 BR 0 0 N N N N N N 25.416 101.646 51.138 -3.881 0.828  -0.580 BR20 A1E1J 20 
A1E1J CL01 CL1 CL 0 0 N N N N N N 29.375 104.179 48.313 -1.621 -4.071 0.627  CL01 A1E1J 21 
A1E1J H031 H1  H  0 0 N N N N N N 30.140 101.687 47.838 0.613  -2.392 0.978  H031 A1E1J 22 
A1E1J H081 H2  H  0 0 N N N N N N 29.705 100.679 45.596 2.062  0.110  -1.494 H081 A1E1J 23 
A1E1J H091 H3  H  0 0 N N N N N N 30.904 102.662 44.738 3.660  -0.655 -3.202 H091 A1E1J 24 
A1E1J H101 H4  H  0 0 N N N N N N 33.246 103.075 45.411 5.753  -1.758 -2.525 H101 A1E1J 25 
A1E1J H111 H5  H  0 0 N N N N N N 34.332 101.598 47.067 6.256  -2.099 -0.140 H111 A1E1J 26 
A1E1J H121 H6  H  0 0 N N N N N N 33.095 99.694  48.027 4.667  -1.332 1.576  H121 A1E1J 27 
A1E1J H211 H7  H  0 0 N N N N N N 27.026 103.657 50.015 -3.484 -2.046 -0.102 H211 A1E1J 28 
A1E1J H061 H8  H  0 0 N N N N N N 30.873 97.997  47.326 2.583  -0.202 2.063  H061 A1E1J 29 
A1E1J H1   H9  H  0 1 N N N N N N 30.318 95.327  48.451 2.484  4.598  0.426  H1   A1E1J 30 
# 
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 
A1E1J C09  C10  DOUB Y N 1  
A1E1J C09  C08  SING Y N 2  
A1E1J C10  C11  SING Y N 3  
A1E1J C08  C07  DOUB Y N 4  
A1E1J C11  C12  DOUB Y N 5  
A1E1J C07  C12  SING Y N 6  
A1E1J C07  N06  SING N N 7  
A1E1J N06  C05  SING N N 8  
A1E1J CL01 C02  SING N N 9  
A1E1J C05  C04  SING Y N 10 
A1E1J C05  C13  DOUB Y N 11 
A1E1J O16  C14  DOUB N N 12 
A1E1J C03  C04  DOUB Y N 13 
A1E1J C03  C02  SING Y N 14 
A1E1J C14  O15  SING N N 15 
A1E1J C14  C13  SING N N 16 
A1E1J C04  C18  SING Y N 17 
A1E1J C13  S17  SING Y N 18 
A1E1J C02  C21  DOUB Y N 19 
A1E1J C18  S17  SING Y N 20 
A1E1J C18  C19  DOUB Y N 21 
A1E1J C21  C19  SING Y N 22 
A1E1J C19  BR20 SING N N 23 
A1E1J C03  H031 SING N N 24 
A1E1J C08  H081 SING N N 25 
A1E1J C09  H091 SING N N 26 
A1E1J C10  H101 SING N N 27 
A1E1J C11  H111 SING N N 28 
A1E1J C12  H121 SING N N 29 
A1E1J C21  H211 SING N N 30 
A1E1J N06  H061 SING N N 31 
A1E1J O15  H1   SING N N 32 
# 
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 
A1E1J InChI            InChI                1.06  "InChI=1S/C15H9BrClNO2S/c16-11-7-8(17)6-10-12(14(15(19)20)21-13(10)11)18-9-4-2-1-3-5-9/h1-7,18H,(H,19,20)" 
A1E1J InChIKey         InChI                1.06  OCWRDSJSPCXCEU-UHFFFAOYSA-N                                                                                
A1E1J SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3"                                                                     
A1E1J SMILES           CACTVS               3.385 "OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3"                                                                     
A1E1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2c3cc(cc(c3sc2C(=O)O)Br)Cl"                                                                   
A1E1J SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2c3cc(cc(c3sc2C(=O)O)Br)Cl"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1E1J 
_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        "7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic 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 
A1E1J "Create component" 2025-12-02 PDBC 
A1E1J "Initial release"  2025-12-10 RCSB 
# 
