data_NBZ
# 
_chem_comp.id                                    NBZ 
_chem_comp.name                                  NITROBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        123.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NBZ 
_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        1MIG 
_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 
NBZ C1 C1 C 0  1 Y N N -1.590 2.026 19.789 -0.517 1.197  0.005  C1 NBZ 1  
NBZ C2 C2 C 0  1 Y N N -2.681 1.250 19.410 -1.899 1.197  0.000  C2 NBZ 2  
NBZ C3 C3 C 0  1 Y N N -3.496 0.665 20.379 -2.590 0.000  -0.001 C3 NBZ 3  
NBZ C4 C4 C 0  1 Y N N -3.239 0.911 21.727 -1.899 -1.197 -0.001 C4 NBZ 4  
NBZ C5 C5 C 0  1 Y N N -2.121 1.647 22.110 -0.517 -1.197 0.000  C5 NBZ 5  
NBZ C6 C6 C 0  1 Y N N -1.271 2.207 21.143 0.174  0.000  0.000  C6 NBZ 6  
NBZ N1 N1 N 1  1 N N N -0.081 2.971 21.541 1.655  0.000  0.001  N1 NBZ 7  
NBZ O1 O1 O -1 1 N N N 0.714  3.429 20.700 2.264  -1.055 0.002  O1 NBZ 8  
NBZ O2 O2 O 0  1 N N N 0.145  3.260 22.731 2.264  1.055  -0.004 O2 NBZ 9  
NBZ H1 H1 H 0  1 N N N -0.972 2.502 19.008 0.023  2.132  0.006  H1 NBZ 10 
NBZ H2 H2 H 0  1 N N N -2.900 1.098 18.339 -2.439 2.132  -0.001 H2 NBZ 11 
NBZ H3 H3 H 0  1 N N N -4.335 0.014 20.082 -3.670 0.000  -0.003 H3 NBZ 12 
NBZ H4 H4 H 0  1 N N N -3.925 0.520 22.496 -2.439 -2.132 -0.002 H4 NBZ 13 
NBZ H5 H5 H 0  1 N N N -1.908 1.786 23.183 0.023  -2.132 0.000  H5 NBZ 14 
# 
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 
NBZ C1 C2 DOUB Y N 1  
NBZ C1 C6 SING Y N 2  
NBZ C1 H1 SING N N 3  
NBZ C2 C3 SING Y N 4  
NBZ C2 H2 SING N N 5  
NBZ C3 C4 DOUB Y N 6  
NBZ C3 H3 SING N N 7  
NBZ C4 C5 SING Y N 8  
NBZ C4 H4 SING N N 9  
NBZ C5 C6 DOUB Y N 10 
NBZ C5 H5 SING N N 11 
NBZ C6 N1 SING N N 12 
NBZ N1 O1 SING N N 13 
NBZ N1 O2 DOUB N N 14 
# 
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 
NBZ SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccccc1                       
NBZ InChI            InChI                1.02b InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H 
NBZ InChIKey         InChI                1.02b LQNUZADURLCDLV-UHFFFAOYAA                  
NBZ SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1ccccc1                       
NBZ SMILES           CACTVS               3.341 [O-][N+](=O)c1ccccc1                       
NBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[N+](=O)[O-]                     
NBZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[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 
NBZ "SYSTEMATIC NAME" ACDLabs              10.04 nitrobenzene 
NBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 nitrobenzene 
# 
