data_WDU
# 
_chem_comp.id                                    WDU 
_chem_comp.name                                  "4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 Cl2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-22 
_chem_comp.pdbx_modified_date                    2015-04-10 
_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                        315.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WDU 
_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        4WDU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
WDU C15 C1  C  0  1 Y N N -2.138 23.106 31.200 -3.584 -0.581 -1.195 C15 WDU 1  
WDU C16 C2  C  0  1 Y N N -2.740 23.934 33.326 -3.582 -0.574 1.199  C16 WDU 2  
WDU C17 C3  C  0  1 Y N N -2.460 21.817 31.545 -4.810 0.057  -1.197 C17 WDU 3  
WDU C18 C4  C  0  1 Y N N -3.059 22.638 33.702 -4.808 0.064  1.199  C18 WDU 4  
WDU C14 C5  C  0  1 Y N N -2.273 24.175 32.056 -2.970 -0.896 0.003  C14 WDU 5  
WDU C19 C6  C  0  1 Y N N -2.928 21.591 32.823 -5.423 0.380  0.001  C19 WDU 6  
WDU C2  C7  C  0  1 Y N N -2.289 29.118 35.143 3.198  -0.232 -0.005 C2  WDU 7  
WDU C1  C8  C  0  1 Y N N -1.849 28.307 34.061 1.806  0.025  -0.005 C1  WDU 8  
WDU C5  C9  C  0  1 Y N N -1.167 29.542 35.811 3.792  0.985  -0.003 C5  WDU 9  
WDU C4  C10 C  0  1 N N N -2.440 27.514 32.989 0.727  -0.983 -0.001 C4  WDU 10 
WDU C11 C11 C  0  1 N N N -1.884 25.547 31.579 -1.632 -1.591 0.004  C11 WDU 11 
WDU N3  N1  N  0  1 Y N N -0.520 28.258 34.134 1.655  1.335  -0.008 N3  WDU 12 
WDU N7  N2  N  0  1 Y N N -0.114 28.999 35.160 2.802  1.913  -0.007 N7  WDU 13 
WDU N8  N3  N  0  1 N N N -1.631 26.448 32.697 -0.562 -0.590 -0.001 N8  WDU 14 
WDU N10 N4  N  1  1 N N N -0.977 30.312 36.998 5.248  1.253  0.003  N10 WDU 15 
WDU O13 O1  O  -1 1 N N N 0.177  30.410 37.386 5.655  2.401  0.005  O13 WDU 16 
WDU O9  O2  O  0  1 N N N -3.489 27.603 32.343 1.002  -2.167 0.003  O9  WDU 17 
WDU O12 O3  O  0  1 N N N -1.955 30.638 37.704 6.038  0.326  0.007  O12 WDU 18 
WDU CL1 CL1 CL 0  0 N N N -3.390 19.985 33.317 -6.963 1.181  -0.000 CL1 WDU 19 
WDU CL6 CL2 CL 0  0 N N N -3.878 29.506 35.579 3.980  -1.782 -0.001 CL6 WDU 20 
WDU H1  H1  H  0  1 N N N -1.759 23.291 30.206 -3.107 -0.837 -2.130 H1  WDU 21 
WDU H2  H2  H  0  1 N N N -2.858 24.748 34.026 -3.101 -0.820 2.135  H2  WDU 22 
WDU H3  H3  H  0  1 N N N -2.351 21.007 30.839 -5.290 0.303  -2.133 H3  WDU 23 
WDU H4  H4  H  0  1 N N N -3.417 22.449 34.703 -5.286 0.316  2.134  H4  WDU 24 
WDU H5  H5  H  0  1 N N N -0.972 25.468 30.969 -1.546 -2.211 0.895  H5  WDU 25 
WDU H6  H6  H  0  1 N N N -2.700 25.957 30.966 -1.548 -2.217 -0.885 H6  WDU 26 
WDU H8  H8  H  0  1 N N N -0.833 26.281 33.275 -0.781 0.354  -0.003 H8  WDU 27 
WDU H7  H7  H  0  1 N N N 0.843  29.136 35.416 2.940  2.873  -0.009 H7  WDU 28 
# 
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 
WDU C15 C17 DOUB Y N 1  
WDU C15 C14 SING Y N 2  
WDU C17 C19 SING Y N 3  
WDU C11 C14 SING N N 4  
WDU C11 N8  SING N N 5  
WDU C14 C16 DOUB Y N 6  
WDU O9  C4  DOUB N N 7  
WDU N8  C4  SING N N 8  
WDU C19 CL1 SING N N 9  
WDU C19 C18 DOUB Y N 10 
WDU C4  C1  SING N N 11 
WDU C16 C18 SING Y N 12 
WDU C1  N3  DOUB Y N 13 
WDU C1  C2  SING Y N 14 
WDU N3  N7  SING Y N 15 
WDU C2  CL6 SING N N 16 
WDU C2  C5  DOUB Y N 17 
WDU N7  C5  SING Y N 18 
WDU C5  N10 SING N N 19 
WDU N10 O13 SING N N 20 
WDU N10 O12 DOUB N N 21 
WDU C15 H1  SING N N 22 
WDU C16 H2  SING N N 23 
WDU C17 H3  SING N N 24 
WDU C18 H4  SING N N 25 
WDU C11 H5  SING N N 26 
WDU C11 H6  SING N N 27 
WDU N8  H8  SING N N 28 
WDU N7  H7  SING N N 29 
# 
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 
WDU SMILES           ACDLabs              12.01 "Clc2c([N+]([O-])=O)nnc2C(=O)NCc1ccc(Cl)cc1"                                                                 
WDU InChI            InChI                1.03  "InChI=1S/C11H8Cl2N4O3/c12-7-3-1-6(2-4-7)5-14-11(18)9-8(13)10(16-15-9)17(19)20/h1-4H,5H2,(H,14,18)(H,15,16)" 
WDU InChIKey         InChI                1.03  APWLSOMMVQHYQM-UHFFFAOYSA-N                                                                                  
WDU SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1[nH]nc(C(=O)NCc2ccc(Cl)cc2)c1Cl"                                                              
WDU SMILES           CACTVS               3.385 "[O-][N+](=O)c1[nH]nc(C(=O)NCc2ccc(Cl)cc2)c1Cl"                                                              
WDU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-])Cl)Cl"                                                            
WDU SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-])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 
WDU "SYSTEMATIC NAME" ACDLabs              12.01 "4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide"            
WDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-chloranyl-N-[(4-chlorophenyl)methyl]-5-nitro-1H-pyrazole-3-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 
WDU "Create component" 2014-09-22 PDBJ 
WDU "Initial release"  2015-04-15 RCSB 
# 
