data_A1C1V
# 
_chem_comp.id                                    A1C1V 
_chem_comp.name                                  "[(1R)-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                     2025-11-24 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                     A1C1V 
_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 
A1C1V C01  C1  C  0 1 N N N N N N -9.254  10.716 -0.807 -1.674 -0.981 1.491  C01  A1C1V 1  
A1C1V C02  C2  C  0 1 N N R N N N -9.878  11.894 -0.057 -1.245 -0.720 0.046  C02  A1C1V 2  
A1C1V C04  C3  C  0 1 Y N N N N N -11.274 11.580 0.481  0.209  -0.325 0.018  C04  A1C1V 3  
A1C1V C05  C4  C  0 1 Y N N N N N -12.310 11.154 -0.336 0.617  0.852  0.618  C05  A1C1V 4  
A1C1V C06  C5  C  0 1 Y N N N N N -13.557 10.882 0.209  1.951  1.214  0.593  C06  A1C1V 5  
A1C1V C07  C6  C  0 1 Y N N N N N -13.769 11.038 1.568  2.876  0.400  -0.033 C07  A1C1V 6  
A1C1V C08  C7  C  0 1 Y N N N N N -12.734 11.464 2.382  2.468  -0.776 -0.633 C08  A1C1V 7  
A1C1V C09  C8  C  0 1 Y N N N N N -11.493 11.736 1.839  1.135  -1.141 -0.603 C09  A1C1V 8  
A1C1V CL03 CL1 CL 0 0 N N N N N N -9.973  13.272 -1.187 -2.243 0.612  -0.646 CL03 A1C1V 9  
A1C1V H012 H1  H  0 0 N N N N N N -9.182  9.849  -0.134 -1.532 -0.076 2.082  H012 A1C1V 10 
A1C1V H011 H2  H  0 0 N N N N N N -9.883  10.458 -1.672 -2.726 -1.267 1.512  H011 A1C1V 11 
A1C1V H013 H3  H  0 0 N N N N N N -8.248  10.994 -1.155 -1.071 -1.787 1.910  H013 A1C1V 12 
A1C1V H021 H4  H  0 0 N N N N N N -9.220  12.202 0.769  -1.387 -1.625 -0.544 H021 A1C1V 13 
A1C1V H051 H5  H  0 0 N N N N N N -12.147 11.034 -1.397 -0.106 1.488  1.107  H051 A1C1V 14 
A1C1V H061 H6  H  0 0 N N N N N N -14.363 10.548 -0.428 2.270  2.134  1.061  H061 A1C1V 15 
A1C1V H071 H7  H  0 0 N N N N N N -14.740 10.828 1.992  3.918  0.684  -0.054 H071 A1C1V 16 
A1C1V H081 H8  H  0 0 N N N N N N -12.897 11.584 3.443  3.192  -1.412 -1.122 H081 A1C1V 17 
A1C1V H091 H9  H  0 0 N N N N N N -10.689 12.072 2.477  0.817  -2.062 -1.069 H091 A1C1V 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 
A1C1V CL03 C02  SING N N 1  
A1C1V C01  C02  SING N N 2  
A1C1V C05  C06  DOUB Y N 3  
A1C1V C05  C04  SING Y N 4  
A1C1V C02  C04  SING N N 5  
A1C1V C06  C07  SING Y N 6  
A1C1V C04  C09  DOUB Y N 7  
A1C1V C07  C08  DOUB Y N 8  
A1C1V C09  C08  SING Y N 9  
A1C1V C01  H012 SING N N 10 
A1C1V C01  H011 SING N N 11 
A1C1V C01  H013 SING N N 12 
A1C1V C02  H021 SING N N 13 
A1C1V C05  H051 SING N N 14 
A1C1V C06  H061 SING N N 15 
A1C1V C07  H071 SING N N 16 
A1C1V C08  H081 SING N N 17 
A1C1V 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 
A1C1V SMILES           ACDLabs              14.52   "CC(Cl)c1ccccc1"                                           
A1C1V InChI            InChI                1.06    "InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m1/s1" 
A1C1V InChIKey         InChI                1.06    GTLWADFFABIGAE-SSDOTTSWSA-N                                
A1C1V SMILES_CANONICAL CACTVS               3.385   "C[C@@H](Cl)c1ccccc1"                                      
A1C1V SMILES           CACTVS               3.385   "C[CH](Cl)c1ccccc1"                                        
A1C1V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1ccccc1)Cl"                                       
A1C1V SMILES           "OpenEye OEToolkits" 3.1.0.0 "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 
A1C1V "SYSTEMATIC NAME" ACDLabs              14.52   "[(1R)-1-chloroethyl]benzene"       
A1C1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R})-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 
A1C1V "Create component" 2025-11-24 RCSB 
A1C1V "Initial release"  2025-12-03 RCSB 
# 
