data_WGW
# 
_chem_comp.id                                    WGW 
_chem_comp.name                                  "N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 Cl2 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-12 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        314.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WGW 
_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        7FZM 
_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.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 
WGW N1   N1  N  0 1 N N N 6.849 6.708 14.441 -5.175 1.104  -0.319 N1   WGW 1  
WGW C4   C1  C  0 1 N N N 7.641 7.245 16.993 -3.003 -0.594 0.190  C4   WGW 2  
WGW C6   C2  C  0 1 N N N 6.966 5.720 15.361 -3.890 1.481  -0.313 C6   WGW 3  
WGW C10  C3  C  0 1 N N N 6.700 7.378 19.194 -0.549 -0.651 0.368  C10  WGW 4  
WGW N12  N2  N  0 1 N N N 6.697 7.787 20.467 0.650  -1.231 0.573  N12  WGW 5  
WGW C13  C4  C  0 1 Y N N 5.618 7.524 21.326 1.825  -0.490 0.398  C13  WGW 6  
WGW C15  C5  C  0 1 Y N N 4.880 7.144 23.596 4.124  -0.368 -0.279 C15  WGW 7  
WGW C17  C6  C  0 1 Y N N 3.328 6.988 21.784 3.012  1.589  0.547  C17  WGW 8  
WGW C2   C7  C  0 1 N N N 7.043 7.982 14.792 -5.531 -0.176 -0.069 C2   WGW 9  
WGW C3   C8  C  0 1 N N N 7.387 8.307 16.122 -4.410 -1.158 0.216  C3   WGW 10 
WGW N5   N3  N  0 1 N N N 7.419 5.963 16.610 -2.858 0.668  -0.070 N5   WGW 11 
WGW O7   O1  O  0 1 N N N 6.690 4.511 14.923 -3.645 2.648  -0.546 O7   WGW 12 
WGW O8   O2  O  0 1 N N N 6.806 8.911 13.856 -6.693 -0.524 -0.073 O8   WGW 13 
WGW C9   C9  C  0 1 N N N 7.999 7.523 18.424 -1.809 -1.473 0.459  C9   WGW 14 
WGW O11  O3  O  0 1 N N N 5.694 6.876 18.682 -0.614 0.533  0.111  O11  WGW 15 
WGW C14  C10 C  0 1 Y N N 5.849 7.453 22.713 2.966  -1.102 -0.107 C14  WGW 16 
WGW C16  C11 C  0 1 Y N N 3.612 6.913 23.138 4.148  0.975  0.050  C16  WGW 17 
WGW C18  C12 C  0 1 Y N N 4.333 7.282 20.872 1.851  0.860  0.722  C18  WGW 18 
WGW CL19 CL1 CL 0 0 N N N 2.373 6.568 24.287 5.607  1.893  -0.160 CL19 WGW 19 
WGW CL20 CL2 CL 0 0 N N N 7.451 7.650 23.312 2.936  -2.788 -0.520 CL20 WGW 20 
WGW H1   H1  H  0 1 N N N 6.616 6.482 13.495 -5.864 1.763  -0.502 H1   WGW 21 
WGW H2   H2  H  0 1 N N N 7.485 8.294 20.817 0.699  -2.161 0.843  H2   WGW 22 
WGW H3   H3  H  0 1 N N N 5.101 7.080 24.651 5.012  -0.845 -0.667 H3   WGW 23 
WGW H4   H4  H  0 1 N N N 2.320 6.817 21.436 3.032  2.639  0.800  H4   WGW 24 
WGW H5   H5  H  0 1 N N N 8.293 8.930 16.087 -4.467 -1.961 -0.519 H5   WGW 25 
WGW H6   H6  H  0 1 N N N 6.557 8.891 16.545 -4.583 -1.594 1.200  H6   WGW 26 
WGW H7   H7  H  0 1 N N N 8.744 6.797 18.783 -1.891 -1.903 1.457  H7   WGW 27 
WGW H8   H8  H  0 1 N N N 8.399 8.542 18.531 -1.774 -2.274 -0.280 H8   WGW 28 
WGW H9   H9  H  0 1 N N N 4.113 7.322 19.815 0.965  1.340  1.110  H9   WGW 29 
# 
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 
WGW N1  C2   SING N N 1  
WGW N1  C6   SING N N 2  
WGW C2  C3   SING N N 3  
WGW C2  O8   DOUB N N 4  
WGW C3  C4   SING N N 5  
WGW C4  N5   DOUB N N 6  
WGW C4  C9   SING N N 7  
WGW N5  C6   SING N N 8  
WGW C6  O7   DOUB N N 9  
WGW C9  C10  SING N N 10 
WGW C10 O11  DOUB N N 11 
WGW C10 N12  SING N N 12 
WGW N12 C13  SING N N 13 
WGW C13 C14  DOUB Y N 14 
WGW C13 C18  SING Y N 15 
WGW C14 C15  SING Y N 16 
WGW C14 CL20 SING N N 17 
WGW C15 C16  DOUB Y N 18 
WGW C16 C17  SING Y N 19 
WGW C16 CL19 SING N N 20 
WGW C17 C18  DOUB Y N 21 
WGW N1  H1   SING N N 22 
WGW N12 H2   SING N N 23 
WGW C15 H3   SING N N 24 
WGW C17 H4   SING N N 25 
WGW C3  H5   SING N N 26 
WGW C3  H6   SING N N 27 
WGW C9  H7   SING N N 28 
WGW C9  H8   SING N N 29 
WGW C18 H9   SING N N 30 
# 
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 
WGW SMILES           ACDLabs              12.01 "O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N1"                                                                          
WGW InChI            InChI                1.06  "InChI=1S/C12H9Cl2N3O3/c13-6-1-2-9(8(14)3-6)16-10(18)4-7-5-11(19)17-12(20)15-7/h1-3H,4-5H2,(H,16,18)(H,17,19,20)" 
WGW InChIKey         InChI                1.06  XZSIDAGQLQFSBS-UHFFFAOYSA-N                                                                                       
WGW SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)c1"                                                                        
WGW SMILES           CACTVS               3.385 "Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)c1"                                                                        
WGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2"                                                                        
WGW SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2"                                                                        
# 
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 
WGW "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide"      
WGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2,6-bis(oxidanylidene)-5~{H}-pyrimidin-4-yl]-~{N}-(2,4-dichlorophenyl)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 
WGW "Create component" 2023-05-12 RCSB 
WGW "Initial release"  2023-06-14 RCSB 
# 
