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 2011-06-04 _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 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-]" PND InChI InChI 1.03 "InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2" PND InChIKey InChI 1.03 KMVPXBDOWDXXEN-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PND "Create component" 2001-07-27 RCSB PND "Modify descriptor" 2011-06-04 RCSB #