data_PND
# 
_chem_comp.id                                    PND 
_chem_comp.name                                  P-NITROPHENYLHYDRAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        153.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PND 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JMZ 
_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 
PND N1   N1   N 0  1 N N N 121.958 43.654 34.587 3.892  0.695  0.024  N1   PND 1  
PND C1   C1   C 0  1 Y N N 122.799 45.255 36.411 1.709  -0.284 0.010  C1   PND 2  
PND N2   N2   N 0  1 N N N 122.415 44.885 35.019 3.100  -0.417 0.014  N2   PND 3  
PND C2   C2   C 0  1 Y N N 122.740 44.269 37.393 0.902  -1.414 -0.001 C2   PND 4  
PND C3   C3   C 0  1 Y N N 123.123 44.474 38.727 -0.473 -1.279 -0.005 C3   PND 5  
PND C4   C4   C 0  1 Y N N 123.591 45.780 38.997 -1.045 -0.020 0.002  C4   PND 6  
PND N4   N4   N 1  1 N N N 123.933 45.987 40.083 -2.518 0.121  -0.003 N4   PND 7  
PND O3   O3   O -1 1 N N N 124.398 47.342 40.237 -3.225 -0.871 -0.013 O3   PND 8  
PND O4   O4   O 0  1 N N N 123.878 44.961 41.090 -3.024 1.229  0.002  O4   PND 9  
PND C5   C5   C 0  1 Y N N 123.649 46.776 38.019 -0.244 1.107  0.012  C5   PND 10 
PND C6   C6   C 0  1 Y N N 123.254 46.534 36.698 1.131  0.979  0.023  C6   PND 11 
PND HN11 1HN1 H 0  0 N N N 121.695 43.400 33.634 4.848  0.371  0.025  HN11 PND 12 
PND HN12 2HN1 H 0  0 N N N 121.153 43.428 35.172 3.746  1.164  -0.857 HN12 PND 13 
PND HN2  HN2  H 0  1 N N N 121.713 45.566 34.727 3.502  -1.300 0.009  HN2  PND 14 
PND H2   H2   H 0  1 N N N 122.370 43.272 37.098 1.348  -2.398 -0.007 H2   PND 15 
PND H3   H3   H 0  1 N N N 123.061 43.682 39.492 -1.101 -2.157 -0.013 H3   PND 16 
PND H5   H5   H 0  1 N N N 124.015 47.778 38.296 -0.694 2.089  0.017  H5   PND 17 
PND H6   H6   H 0  1 N N N 123.299 47.314 35.919 1.756  1.860  0.031  H6   PND 18 
# 
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 
PND N1 N2   SING N N 1  
PND N1 HN11 SING N N 2  
PND N1 HN12 SING N N 3  
PND C1 N2   SING N N 4  
PND C1 C2   DOUB Y N 5  
PND C1 C6   SING Y N 6  
PND N2 HN2  SING N N 7  
PND C2 C3   SING Y N 8  
PND C2 H2   SING N N 9  
PND C3 C4   DOUB Y N 10 
PND C3 H3   SING N N 11 
PND C4 N4   SING N N 12 
PND C4 C5   SING Y N 13 
PND N4 O3   SING N N 14 
PND N4 O4   DOUB N N 15 
PND C5 C6   DOUB Y N 16 
PND C5 H5   SING N N 17 
PND C6 H6   SING N N 18 
# 
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 
PND SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc(NN)cc1                                
PND InChI            InChI                1.02b InChI=1/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2 
PND InChIKey         InChI                1.02b KMVPXBDOWDXXEN-UHFFFAOYAI                               
PND SMILES_CANONICAL CACTVS               3.341 NNc1ccc(cc1)[N+]([O-])=O                                
PND SMILES           CACTVS               3.341 NNc1ccc(cc1)[N+]([O-])=O                                
PND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NN)[N+](=O)[O-]                                
PND SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NN)[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 
PND "SYSTEMATIC NAME" ACDLabs              10.04 (4-nitrophenyl)hydrazine 
PND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-nitrophenyl)hydrazine 
# 
