data_A1JCJ
# 
_chem_comp.id                                    A1JCJ 
_chem_comp.name                                  "~{N}-(3-chlorophenyl)-2-sulfanyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 Cl 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                     2025-05-07 
_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                        201.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JCJ 
_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        9R0X 
_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 
A1JCJ C12  C1  C  0 1 Y N N N N N 28.981 34.859 14.432 -0.985 0.151  -0.259 C12  A1JCJ 1  
A1JCJ C02  C2  C  0 1 Y N N N N N 30.158 35.556 14.520 -2.334 0.352  -0.034 C02  A1JCJ 2  
A1JCJ C03  C3  C  0 1 Y N N N N N 30.670 36.046 15.711 -3.154 -0.721 0.269  C03  A1JCJ 3  
A1JCJ C04  C4  C  0 1 Y N N N N N 29.934 35.773 16.863 -2.626 -1.997 0.346  C04  A1JCJ 4  
A1JCJ C05  C5  C  0 1 Y N N N N N 28.739 35.052 16.810 -1.279 -2.204 0.122  C05  A1JCJ 5  
A1JCJ C06  C6  C  0 1 Y N N N N N 28.231 34.599 15.572 -0.454 -1.129 -0.182 C06  A1JCJ 6  
A1JCJ C08  C7  C  0 1 N N N N N N 26.010 33.606 16.289 1.806  -0.394 -0.062 C08  A1JCJ 7  
A1JCJ C09  C8  C  0 1 N N N N N N 24.887 32.627 15.935 3.260  -0.564 -0.420 C09  A1JCJ 8  
A1JCJ N07  N1  N  0 1 N N N N N N 27.062 33.807 15.429 0.910  -1.337 -0.416 N07  A1JCJ 9  
A1JCJ O11  O1  O  0 1 N N N N N N 25.988 34.220 17.364 1.442  0.591  0.545  O11  A1JCJ 10 
A1JCJ S10  S1  S  0 1 N N N N N N 25.266 31.716 14.353 4.203  0.860  0.190  S10  A1JCJ 11 
A1JCJ CL01 CL1 CL 0 0 N N N N N N 31.049 35.878 13.042 -3.000 1.952  -0.129 CL01 A1JCJ 12 
A1JCJ H121 H1  H  0 0 N N N N N N 28.635 34.510 13.470 -0.346 0.988  -0.500 H121 A1JCJ 13 
A1JCJ H031 H2  H  0 0 N N N N N N 31.591 36.610 15.745 -4.207 -0.562 0.445  H031 A1JCJ 14 
A1JCJ H041 H3  H  0 0 N N N N N N 30.296 36.127 17.817 -3.268 -2.833 0.583  H041 A1JCJ 15 
A1JCJ H051 H4  H  0 0 N N N N N N 28.200 34.839 17.721 -0.868 -3.201 0.184  H051 A1JCJ 16 
A1JCJ H092 H5  H  0 0 N N N N N N 23.948 33.187 15.811 3.643  -1.476 0.038  H092 A1JCJ 17 
A1JCJ H091 H6  H  0 0 N N N N N N 24.775 31.898 16.751 3.362  -0.631 -1.503 H091 A1JCJ 18 
A1JCJ H071 H7  H  0 0 N N N N N N 26.993 33.315 14.561 1.211  -2.160 -0.833 H071 A1JCJ 19 
A1JCJ H101 H8  H  0 0 N N N N N N 24.222 30.952 14.224 5.461  0.577  -0.194 H101 A1JCJ 20 
# 
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 
A1JCJ C02 CL01 SING N N 1  
A1JCJ C03 C02  DOUB Y N 2  
A1JCJ C04 C03  SING Y N 3  
A1JCJ C05 C04  DOUB Y N 4  
A1JCJ C06 C05  SING Y N 5  
A1JCJ C08 N07  SING N N 6  
A1JCJ S10 C09  SING N N 7  
A1JCJ C09 C08  SING N N 8  
A1JCJ O11 C08  DOUB N N 9  
A1JCJ N07 C06  SING N N 10 
A1JCJ C12 C06  DOUB Y N 11 
A1JCJ C02 C12  SING Y N 12 
A1JCJ C12 H121 SING N N 13 
A1JCJ C03 H031 SING N N 14 
A1JCJ C04 H041 SING N N 15 
A1JCJ C05 H051 SING N N 16 
A1JCJ C09 H092 SING N N 17 
A1JCJ C09 H091 SING N N 18 
A1JCJ N07 H071 SING N N 19 
A1JCJ S10 H101 SING N N 20 
# 
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 
A1JCJ InChI            InChI                1.06  "InChI=1S/C8H8ClNOS/c9-6-2-1-3-7(4-6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)" 
A1JCJ InChIKey         InChI                1.06  DJWPXOOPPHUNGN-UHFFFAOYSA-N                                               
A1JCJ SMILES_CANONICAL CACTVS               3.385 "SCC(=O)Nc1cccc(Cl)c1"                                                    
A1JCJ SMILES           CACTVS               3.385 "SCC(=O)Nc1cccc(Cl)c1"                                                    
A1JCJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)NC(=O)CS"                                                  
A1JCJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)NC(=O)CS"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JCJ 
_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        "~{N}-(3-chlorophenyl)-2-sulfanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JCJ "Create component" 2025-05-07 PDBE 
A1JCJ "Initial release"  2025-07-09 RCSB 
# 
