data_A1ATC
# 
_chem_comp.id                                    A1ATC 
_chem_comp.name                                  "[(1S)-1-chloroethyl]benzene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Cl" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-28 
_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                        140.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATC 
_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        9C00 
_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 
A1ATC C01  C1  C  0 1 N N N N N N -9.342  11.102 -1.526 1.674  -0.996 1.483  C01  A1ATC 1  
A1ATC C02  C2  C  0 1 N N S N N N -10.611 11.964 -1.498 1.245  -0.721 0.041  C02  A1ATC 2  
A1ATC C04  C3  C  0 1 Y N N N N N -11.378 11.762 -0.192 -0.209 -0.325 0.016  C04  A1ATC 3  
A1ATC C05  C4  C  0 1 Y N N N N N -10.745 11.971 1.019  -0.615 0.851  0.617  C05  A1ATC 4  
A1ATC C06  C5  C  0 1 Y N N N N N -11.433 11.778 2.204  -1.949 1.214  0.595  C06  A1ATC 5  
A1ATC C07  C6  C  0 1 Y N N N N N -12.756 11.385 2.187  -2.877 0.401  -0.028 C07  A1ATC 6  
A1ATC C08  C7  C  0 1 Y N N N N N -13.387 11.179 0.976  -2.470 -0.776 -0.629 C08  A1ATC 7  
A1ATC C09  C8  C  0 1 Y N N N N N -12.703 11.372 -0.215 -1.136 -1.136 -0.613 C09  A1ATC 8  
A1ATC CL03 CL1 CL 0 0 N N N N N N -10.137 13.672 -1.625 2.243  0.617  -0.640 CL03 A1ATC 9  
A1ATC H013 H1  H  0 0 N N N N N N -9.618  10.040 -1.448 1.070  -1.804 1.895  H013 A1ATC 10 
A1ATC H011 H2  H  0 0 N N N N N N -8.804  11.273 -2.470 2.726  -1.282 1.501  H011 A1ATC 11 
A1ATC H012 H3  H  0 0 N N N N N N -8.694  11.375 -0.680 1.532  -0.096 2.082  H012 A1ATC 12 
A1ATC H021 H4  H  0 0 N N N N N N -11.252 11.732 -2.362 1.386  -1.621 -0.558 H021 A1ATC 13 
A1ATC H051 H5  H  0 0 N N N N N N -9.712  12.285 1.040  0.109  1.487  1.104  H051 A1ATC 14 
A1ATC H061 H6  H  0 0 N N N N N N -10.932 11.936 3.148  -2.266 2.134  1.065  H061 A1ATC 15 
A1ATC H071 H7  H  0 0 N N N N N N -13.293 11.240 3.113  -3.919 0.684  -0.045 H071 A1ATC 16 
A1ATC H081 H8  H  0 0 N N N N N N -14.420 10.865 0.956  -3.195 -1.412 -1.116 H081 A1ATC 17 
A1ATC H091 H9  H  0 0 N N N N N N -13.205 11.218 -1.159 -0.818 -2.053 -1.086 H091 A1ATC 18 
# 
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 
A1ATC C02  C01  SING N N 1  
A1ATC CL03 C02  SING N N 2  
A1ATC C04  C02  SING N N 3  
A1ATC C05  C04  DOUB Y N 4  
A1ATC C06  C05  SING Y N 5  
A1ATC C07  C06  DOUB Y N 6  
A1ATC C08  C07  SING Y N 7  
A1ATC C09  C08  DOUB Y N 8  
A1ATC C04  C09  SING Y N 9  
A1ATC C01  H013 SING N N 10 
A1ATC C01  H011 SING N N 11 
A1ATC C01  H012 SING N N 12 
A1ATC C02  H021 SING N N 13 
A1ATC C05  H051 SING N N 14 
A1ATC C06  H061 SING N N 15 
A1ATC C07  H071 SING N N 16 
A1ATC C08  H081 SING N N 17 
A1ATC C09  H091 SING N N 18 
# 
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 
A1ATC SMILES           ACDLabs              12.01 "CC(Cl)c1ccccc1"                                           
A1ATC InChI            InChI                1.06  "InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m0/s1" 
A1ATC InChIKey         InChI                1.06  GTLWADFFABIGAE-ZETCQYMHSA-N                                
A1ATC SMILES_CANONICAL CACTVS               3.385 "C[C@H](Cl)c1ccccc1"                                       
A1ATC SMILES           CACTVS               3.385 "C[CH](Cl)c1ccccc1"                                        
A1ATC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)Cl"                                      
A1ATC SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)Cl"                                           
# 
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 
A1ATC "SYSTEMATIC NAME" ACDLabs              12.01 "[(1S)-1-chloroethyl]benzene"       
A1ATC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{S})-1-chloranylethyl]benzene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ATC "Create component" 2024-05-28 RCSB 
A1ATC "Initial release"  2025-11-26 RCSB 
# 
