data_WIJ
# 
_chem_comp.id                                    WIJ 
_chem_comp.name                                  "N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-04 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        341.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WIJ 
_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        8UF5 
_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 
WIJ N1  N1  N 0  1 N N N -9.615  19.993 7.370  -2.188 -0.042 0.164  N1  WIJ 1  
WIJ C7  C1  C 0  1 N N N -10.108 19.376 6.266  -1.137 -0.849 -0.086 C7  WIJ 2  
WIJ C8  C2  C 0  1 Y N N -9.105  18.575 5.547  0.232  -0.326 0.023  C8  WIJ 3  
WIJ N2  N2  N 1  1 N N N -6.488  13.654 3.222  6.308  -0.509 -0.214 N2  WIJ 4  
WIJ C9  C3  C 0  1 Y N N -9.258  17.575 4.676  1.339  -1.040 -0.208 C9  WIJ 5  
WIJ O1  O1  O 0  1 N N N -11.293 19.341 5.934  -1.322 -2.009 -0.402 O1  WIJ 6  
WIJ C1  C4  C 0  1 Y N N -11.277 19.945 9.175  -4.576 0.266  -0.095 C1  WIJ 7  
WIJ C5  C5  C 0  1 Y N N -9.042  19.083 9.529  -3.685 -1.909 0.453  C5  WIJ 8  
WIJ C6  C6  C 0  1 Y N N -9.966  19.726 8.711  -3.478 -0.564 0.175  C6  WIJ 9  
WIJ C4  C7  C 0  1 Y N N -9.427  18.615 10.770 -4.965 -2.424 0.464  C4  WIJ 10 
WIJ C3  C8  C 0  1 Y N N -10.714 18.806 11.218 -6.052 -1.607 0.197  C3  WIJ 11 
WIJ O3  O2  O 0  1 N N N -7.437  13.191 2.607  6.485  -1.669 -0.541 O3  WIJ 12 
WIJ C2  C9  C 0  1 Y N N -11.636 19.479 10.438 -5.866 -0.270 -0.082 C2  WIJ 13 
WIJ N   N3  N 0  1 N N N -12.050 21.756 7.777  -5.433 2.514  -0.535 N   WIJ 14 
WIJ C   C10 C 0  1 N N N -12.342 20.605 8.364  -4.371 1.697  -0.386 C   WIJ 15 
WIJ O   O3  O 0  1 N N N -13.440 20.063 8.252  -3.244 2.140  -0.493 O   WIJ 16 
WIJ C10 C11 C 0  1 Y N N -8.068  16.797 4.448  2.550  -0.347 -0.053 C10 WIJ 17 
WIJ C11 C12 C 0  1 Y N N -6.995  17.333 5.187  2.361  0.989  0.323  C11 WIJ 18 
WIJ C12 C13 C 0  1 Y N N -5.752  16.706 5.208  3.468  1.821  0.520  C12 WIJ 19 
WIJ C13 C14 C 0  1 Y N N -5.572  15.512 4.531  4.740  1.331  0.345  C13 WIJ 20 
WIJ C14 C15 C 0  1 Y N N -6.636  14.979 3.829  4.933  0.006  -0.028 C14 WIJ 21 
WIJ C15 C16 C 0  1 Y N N -7.864  15.605 3.748  3.873  -0.822 -0.224 C15 WIJ 22 
WIJ O2  O4  O -1 1 N N N -5.425  13.067 3.372  7.263  0.227  -0.040 O2  WIJ 23 
WIJ S   S1  S 0  1 Y N N -7.463  18.722 6.123  0.639  1.322  0.468  S   WIJ 24 
WIJ H1  H1  H 0  1 N N N -8.934  20.709 7.218  -2.045 0.901  0.340  H1  WIJ 25 
WIJ H2  H2  H 0  1 N N N -10.196 17.367 4.183  1.304  -2.081 -0.495 H2  WIJ 26 
WIJ H3  H3  H 0  1 N N N -8.024  18.950 9.193  -2.843 -2.552 0.662  H3  WIJ 27 
WIJ H4  H4  H 0  1 N N N -8.714  18.096 11.393 -5.121 -3.470 0.681  H4  WIJ 28 
WIJ H5  H5  H 0  1 N N N -11.006 18.427 12.186 -7.050 -2.020 0.207  H5  WIJ 29 
WIJ H6  H6  H 0  1 N N N -12.637 19.644 10.809 -6.717 0.362  -0.288 H6  WIJ 30 
WIJ H7  H7  H 0  1 N N N -12.736 22.219 7.216  -6.332 2.161  -0.450 H7  WIJ 31 
WIJ H8  H8  H 0  1 N N N -11.144 22.162 7.895  -5.298 3.455  -0.726 H8  WIJ 32 
WIJ H9  H9  H 0  1 N N N -4.931  17.150 5.751  3.323  2.851  0.810  H9  WIJ 33 
WIJ H10 H10 H 0  1 N N N -4.618  15.007 4.551  5.592  1.977  0.497  H10 WIJ 34 
WIJ H11 H11 H 0  1 N N N -8.657  15.179 3.151  4.041  -1.849 -0.513 H11 WIJ 35 
# 
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 
WIJ O3  N2  DOUB N N 1  
WIJ N2  O2  SING N N 2  
WIJ N2  C14 SING N N 3  
WIJ C15 C14 DOUB Y N 4  
WIJ C15 C10 SING Y N 5  
WIJ C14 C13 SING Y N 6  
WIJ C10 C9  SING Y N 7  
WIJ C10 C11 DOUB Y N 8  
WIJ C13 C12 DOUB Y N 9  
WIJ C9  C8  DOUB Y N 10 
WIJ C11 C12 SING Y N 11 
WIJ C11 S   SING Y N 12 
WIJ C8  S   SING Y N 13 
WIJ C8  C7  SING N N 14 
WIJ O1  C7  DOUB N N 15 
WIJ C7  N1  SING N N 16 
WIJ N1  C6  SING N N 17 
WIJ N   C   SING N N 18 
WIJ O   C   DOUB N N 19 
WIJ C   C1  SING N N 20 
WIJ C6  C1  DOUB Y N 21 
WIJ C6  C5  SING Y N 22 
WIJ C1  C2  SING Y N 23 
WIJ C5  C4  DOUB Y N 24 
WIJ C2  C3  DOUB Y N 25 
WIJ C4  C3  SING Y N 26 
WIJ N1  H1  SING N N 27 
WIJ C9  H2  SING N N 28 
WIJ C5  H3  SING N N 29 
WIJ C4  H4  SING N N 30 
WIJ C3  H5  SING N N 31 
WIJ C2  H6  SING N N 32 
WIJ N   H7  SING N N 33 
WIJ N   H8  SING N N 34 
WIJ C12 H9  SING N N 35 
WIJ C13 H10 SING N N 36 
WIJ C15 H11 SING N N 37 
# 
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 
WIJ SMILES           ACDLabs              12.01 "NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc2s1)[N+]([O-])=O"                                                                        
WIJ InChI            InChI                1.06  "InChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)" 
WIJ InChIKey         InChI                1.06  BTTXJIMSRRTAQM-UHFFFAOYSA-N                                                                                              
WIJ SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+]([O-])=O"                                                                        
WIJ SMILES           CACTVS               3.385 "NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+]([O-])=O"                                                                        
WIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N)NC(=O)c2cc3cc(ccc3s2)[N+](=O)[O-]"                                                                    
WIJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N)NC(=O)c2cc3cc(ccc3s2)[N+](=O)[O-]"                                                                    
# 
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 
WIJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide"        
WIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-aminocarbonylphenyl)-5-nitro-1-benzothiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WIJ "Create component" 2023-10-04 RCSB 
WIJ "Initial release"  2023-10-18 RCSB 
# 
