data_CXH
# 
_chem_comp.id                                    CXH 
_chem_comp.name                                  "~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl2 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                     2017-12-12 
_chem_comp.pdbx_modified_date                    2018-03-23 
_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                        236.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXH 
_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        6F8B 
_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 
CXH C10 C1  C  0 1 Y N N 9.242  7.016 -20.903 -0.647 -2.115 -0.013 C10 CXH 1  
CXH C02 C2  C  0 1 Y N N 8.264  5.131 -22.682 -1.602 0.481  -0.168 C02 CXH 2  
CXH C03 C3  C  0 1 Y N N 7.355  5.831 -21.884 -0.255 0.233  -0.352 C03 CXH 3  
CXH C04 C4  C  0 1 Y N N 7.823  6.804 -20.987 0.227  -1.067 -0.275 C04 CXH 4  
CXH C06 C5  C  0 1 N N N 6.044  6.909 -19.264 2.506  -0.417 -0.057 C06 CXH 5  
CXH C07 C6  C  0 1 N N N 5.264  7.686 -18.249 3.965  -0.635 -0.363 C07 CXH 6  
CXH C11 C7  C  0 1 Y N N 10.133 6.317 -21.700 -1.993 -1.862 0.165  C11 CXH 7  
CXH C12 C8  C  0 1 Y N N 9.659  5.367 -22.581 -2.471 -0.566 0.088  C12 CXH 8  
CXH N05 N1  N  0 1 N N N 6.993  7.478 -20.109 1.590  -1.321 -0.460 N05 CXH 9  
CXH O09 O1  O  0 1 N N N 5.834  5.681 -19.385 2.154  0.571  0.551  O09 CXH 10 
CXH S08 S1  S  0 1 N N N 6.359  8.050 -16.800 4.935  0.744  0.305  S08 CXH 11 
CXH CL1 CL1 CL 0 0 N N N 7.633  3.973 -23.818 -2.206 2.106  -0.264 CL1 CXH 12 
CXH CL2 CL2 CL 0 0 N N N 10.780 4.522 -23.551 -4.163 -0.251 0.319  CL2 CXH 13 
CXH H1  H1  H  0 1 N N N 9.624  7.740 -20.199 -0.274 -3.126 0.048  H1  CXH 14 
CXH H2  H2  H  0 1 N N N 6.297  5.624 -21.957 0.423  1.050  -0.551 H2  CXH 15 
CXH H3  H3  H  0 1 N N N 4.915  8.629 -18.694 4.297  -1.567 0.094  H3  CXH 16 
CXH H4  H4  H  0 1 N N N 4.398  7.095 -17.918 4.106  -0.690 -1.442 H4  CXH 17 
CXH H5  H5  H  0 1 N N N 11.193 6.514 -21.632 -2.673 -2.677 0.363  H5  CXH 18 
CXH H6  H6  H  0 1 N N N 7.084  8.473 -20.078 1.877  -2.148 -0.878 H6  CXH 19 
CXH H7  H7  H  0 1 N N N 5.561  8.715 -16.018 6.195  0.421  -0.036 H7  CXH 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 
CXH CL1 C02 SING N N 1  
CXH CL2 C12 SING N N 2  
CXH C02 C12 DOUB Y N 3  
CXH C02 C03 SING Y N 4  
CXH C12 C11 SING Y N 5  
CXH C03 C04 DOUB Y N 6  
CXH C11 C10 DOUB Y N 7  
CXH C04 C10 SING Y N 8  
CXH C04 N05 SING N N 9  
CXH N05 C06 SING N N 10 
CXH O09 C06 DOUB N N 11 
CXH C06 C07 SING N N 12 
CXH C07 S08 SING N N 13 
CXH C10 H1  SING N N 14 
CXH C03 H2  SING N N 15 
CXH C07 H3  SING N N 16 
CXH C07 H4  SING N N 17 
CXH C11 H5  SING N N 18 
CXH N05 H6  SING N N 19 
CXH S08 H7  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 
CXH InChI            InChI                1.03  "InChI=1S/C8H7Cl2NOS/c9-6-2-1-5(3-7(6)10)11-8(12)4-13/h1-3,13H,4H2,(H,11,12)" 
CXH InChIKey         InChI                1.03  OXXGBQLQQBKIJO-UHFFFAOYSA-N                                                   
CXH SMILES_CANONICAL CACTVS               3.385 "SCC(=O)Nc1ccc(Cl)c(Cl)c1"                                                    
CXH SMILES           CACTVS               3.385 "SCC(=O)Nc1ccc(Cl)c(Cl)c1"                                                    
CXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CS)Cl)Cl"                                                    
CXH SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CS)Cl)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 
CXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3,4-dichlorophenyl)-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 
CXH "Create component" 2017-12-12 EBI  
CXH "Initial release"  2018-03-28 RCSB 
#