data_WCE
# 
_chem_comp.id                                    WCE 
_chem_comp.name                                  3-CHLORO-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-01-27 
_chem_comp.pdbx_modified_date                    2015-08-21 
_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                        155.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WCE 
_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        5AFY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
WCE C1  C1  C  0 1 Y N N 82.316 -10.233 23.819 -1.414 -0.059 -0.001 C1  WCE 1  
WCE CL  CL  CL 0 0 N N N 82.643 -8.777  24.670 -2.893 0.850  -0.000 CL  WCE 2  
WCE C2  C2  C  0 1 Y N N 83.027 -10.517 22.646 -0.200 0.600  -0.000 C2  WCE 3  
WCE C3  C3  C  0 1 Y N N 82.752 -11.693 21.968 0.987  -0.133 -0.000 C3  WCE 4  
WCE C4  C4  C  0 1 Y N N 81.760 -12.538 22.456 0.940  -1.528 -0.001 C4  WCE 5  
WCE C5  C5  C  0 1 Y N N 81.039 -12.226 23.597 -0.279 -2.174 -0.002 C5  WCE 6  
WCE C6  C6  C  0 1 Y N N 81.314 -11.066 24.337 -1.454 -1.443 0.004  C6  WCE 7  
WCE C7  C7  C  0 1 N N N 83.509 -12.015 20.703 2.290  0.565  0.000  C7  WCE 8  
WCE N   N   N  0 1 N N N 83.566 -13.339 20.233 3.436  -0.145 0.000  N   WCE 9  
WCE O   O   O  0 1 N N N 84.046 -11.125 20.077 2.329  1.780  0.001  O   WCE 10 
WCE H2  H2  H  0 1 N N N 83.776 -9.832  22.277 -0.170 1.679  0.000  H2  WCE 11 
WCE H6  H6  H  0 1 N N N 80.786 -10.829 25.249 -2.405 -1.954 0.007  H6  WCE 12 
WCE H4  H4  H  0 1 N N N 81.547 -13.459 21.933 1.855  -2.101 -0.001 H4  WCE 13 
WCE H5  H5  H  0 1 N N N 80.250 -12.888 23.923 -0.317 -3.253 -0.002 H5  WCE 14 
WCE HN1 HN1 H  0 1 N N N 84.049 -13.547 19.383 3.405  -1.115 -0.000 HN1 WCE 15 
WCE HN2 HN2 H  0 1 N N N 83.123 -14.072 20.749 4.291  0.313  0.000  HN2 WCE 16 
# 
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 
WCE C1 CL  SING N N 1  
WCE C1 C2  SING Y N 2  
WCE C1 C6  DOUB Y N 3  
WCE C2 C3  DOUB Y N 4  
WCE C3 C4  SING Y N 5  
WCE C3 C7  SING N N 6  
WCE C4 C5  DOUB Y N 7  
WCE C5 C6  SING Y N 8  
WCE C7 N   SING N N 9  
WCE C7 O   DOUB N N 10 
WCE C2 H2  SING N N 11 
WCE C6 H6  SING N N 12 
WCE C4 H4  SING N N 13 
WCE C5 H5  SING N N 14 
WCE N  HN1 SING N N 15 
WCE N  HN2 SING N N 16 
# 
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 
WCE SMILES           ACDLabs              12.01 "O=C(c1cc(Cl)ccc1)N"                                        
WCE InChI            InChI                1.03  "InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)" 
WCE InChIKey         InChI                1.03  MJTGQALMWUUPQM-UHFFFAOYSA-N                                 
WCE SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1cccc(Cl)c1"                                        
WCE SMILES           CACTVS               3.385 "NC(=O)c1cccc(Cl)c1"                                        
WCE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C(=O)N"                                      
WCE SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C(=O)N"                                      
# 
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 
WCE "SYSTEMATIC NAME" ACDLabs              12.01 3-chlorobenzamide    
WCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-chloranylbenzamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WCE "Create component" 2015-01-27 EBI  
WCE "Initial release"  2015-08-26 RCSB 
# 
