data_A1AA6
# 
_chem_comp.id                                    A1AA6 
_chem_comp.name                                  "ethyl (3-chlorophenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        199.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA6 
_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        7GSA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AA6 C10  C1  C  0 1 Y N N N N N -55.030 27.266 -6.517  -3.108 -0.859 0.266  C10  A1AA6 1  
A1AA6 C01  C2  C  0 1 N N N N N N -60.383 21.997 -11.495 5.442  0.497  0.016  C01  A1AA6 2  
A1AA6 C02  C3  C  0 1 N N N N N N -59.873 22.418 -10.110 3.968  0.826  0.263  C02  A1AA6 3  
A1AA6 C04  C4  C  0 1 N N N N N N -58.098 23.947 -9.307  1.811  -0.147 -0.046 C04  A1AA6 4  
A1AA6 C07  C5  C  0 1 Y N N N N N -56.131 25.393 -8.410  -0.388 -1.042 -0.209 C07  A1AA6 5  
A1AA6 C08  C6  C  0 1 Y N N N N N -56.909 26.408 -7.795  -1.123 -2.185 0.078  C08  A1AA6 6  
A1AA6 C09  C7  C  0 1 Y N N N N N -56.371 27.313 -6.874  -2.481 -2.090 0.314  C09  A1AA6 7  
A1AA6 C11  C8  C  0 1 Y N N N N N -54.230 26.293 -7.095  -2.379 0.282  -0.024 C11  A1AA6 8  
A1AA6 C12  C9  C  0 1 Y N N N N N -54.723 25.356 -8.029  -1.020 0.192  -0.262 C12  A1AA6 9  
A1AA6 N06  N1  N  0 1 N N N N N N -56.707 24.417 -9.404  0.988  -1.136 -0.448 N06  A1AA6 10 
A1AA6 O03  O1  O  0 1 N N N N N N -58.488 22.901 -10.243 3.143  -0.278 -0.192 O03  A1AA6 11 
A1AA6 O05  O2  O  0 1 N N N N N N -58.956 24.355 -8.517  1.351  0.863  0.449  O05  A1AA6 12 
A1AA6 CL13 CL1 CL 0 0 N N N N N N -52.589 26.293 -6.605  -3.172 1.824  -0.090 CL13 A1AA6 13 
A1AA6 H101 H1  H  0 0 N N N N N N -54.621 27.970 -5.807  -4.170 -0.787 0.450  H101 A1AA6 14 
A1AA6 H012 H2  H  0 0 N N N N N N -61.418 21.634 -11.410 6.061  1.327  0.358  H012 A1AA6 15 
A1AA6 H013 H3  H  0 0 N N N N N N -60.352 22.861 -12.175 5.709  -0.406 0.564  H013 A1AA6 16 
A1AA6 H011 H4  H  0 0 N N N N N N -59.744 21.195 -11.893 5.605  0.337  -1.050 H011 A1AA6 17 
A1AA6 H021 H5  H  0 0 N N N N N N -60.509 23.222 -9.710  3.805  0.987  1.328  H021 A1AA6 18 
A1AA6 H022 H6  H  0 0 N N N N N N -59.900 21.556 -9.428  3.701  1.730  -0.286 H022 A1AA6 19 
A1AA6 H081 H7  H  0 0 N N N N N N -57.956 26.485 -8.048  -0.634 -3.146 0.120  H081 A1AA6 20 
A1AA6 H091 H8  H  0 0 N N N N N N -57.011 28.063 -6.432  -3.053 -2.978 0.537  H091 A1AA6 21 
A1AA6 H121 H9  H  0 0 N N N N N N -54.063 24.617 -8.458  -0.451 1.083  -0.484 H121 A1AA6 22 
A1AA6 H061 H10 H  0 0 N N N N N N -56.129 24.081 -10.148 1.349  -1.912 -0.904 H061 A1AA6 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 
A1AA6 C01 C02  SING N N 1  
A1AA6 O03 C02  SING N N 2  
A1AA6 O03 C04  SING N N 3  
A1AA6 N06 C04  SING N N 4  
A1AA6 N06 C07  SING N N 5  
A1AA6 C04 O05  DOUB N N 6  
A1AA6 C07 C12  DOUB Y N 7  
A1AA6 C07 C08  SING Y N 8  
A1AA6 C12 C11  SING Y N 9  
A1AA6 C08 C09  DOUB Y N 10 
A1AA6 C11 CL13 SING N N 11 
A1AA6 C11 C10  DOUB Y N 12 
A1AA6 C09 C10  SING Y N 13 
A1AA6 C10 H101 SING N N 14 
A1AA6 C01 H012 SING N N 15 
A1AA6 C01 H013 SING N N 16 
A1AA6 C01 H011 SING N N 17 
A1AA6 C02 H021 SING N N 18 
A1AA6 C02 H022 SING N N 19 
A1AA6 C08 H081 SING N N 20 
A1AA6 C09 H091 SING N N 21 
A1AA6 C12 H121 SING N N 22 
A1AA6 N06 H061 SING N N 23 
# 
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 
A1AA6 SMILES           ACDLabs              12.01 "Clc1cc(NC(=O)OCC)ccc1"                                                        
A1AA6 InChI            InChI                1.06  "InChI=1S/C9H10ClNO2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)" 
A1AA6 InChIKey         InChI                1.06  LBVUCHGNHUEOFH-UHFFFAOYSA-N                                                    
A1AA6 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)Nc1cccc(Cl)c1"                                                        
A1AA6 SMILES           CACTVS               3.385 "CCOC(=O)Nc1cccc(Cl)c1"                                                        
A1AA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)Nc1cccc(c1)Cl"                                                        
A1AA6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)Nc1cccc(c1)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 
A1AA6 "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (3-chlorophenyl)carbamate"      
A1AA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl ~{N}-(3-chlorophenyl)carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AA6 "Create component" 2024-01-04 RCSB 
A1AA6 "Initial release"  2024-01-24 RCSB 
# 
