data_NBE
# 
_chem_comp.id                                    NBE 
_chem_comp.name                                  NITROSOBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N O" 
_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                        107.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NBE 
_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        2LH7 
_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 
NBE C1 C1 C 0 1 Y N N 20.731 26.095 29.745 0.273  -0.000 -0.513 C1 NBE 1  
NBE N  N  N 0 1 N N N 20.708 27.443 30.218 0.557  -0.000 -1.820 N  NBE 2  
NBE O  O  O 0 1 N N N 21.364 27.846 31.210 -0.343 -0.001 -2.639 O  NBE 3  
NBE C2 C2 C 0 1 Y N N 20.556 25.799 28.402 1.311  0.000  0.439  C2 NBE 4  
NBE C3 C3 C 0 1 Y N N 20.482 24.495 27.937 1.007  0.000  1.776  C3 NBE 5  
NBE C4 C4 C 0 1 Y N N 20.597 23.468 28.820 -0.315 -0.000 2.191  C4 NBE 6  
NBE C5 C5 C 0 1 Y N N 20.796 23.757 30.160 -1.346 -0.001 1.264  C5 NBE 7  
NBE C6 C6 C 0 1 Y N N 20.866 25.071 30.630 -1.067 0.003  -0.078 C6 NBE 8  
NBE H2 H2 H 0 1 N N N 20.472 26.628 27.679 2.342  0.000  0.118  H2 NBE 9  
NBE H3 H3 H 0 1 N N N 20.331 24.275 26.866 1.800  0.000  2.508  H3 NBE 10 
NBE H4 H4 H 0 1 N N N 20.530 22.427 28.458 -0.545 -0.001 3.247  H4 NBE 11 
NBE H5 H5 H 0 1 N N N 20.901 22.919 30.870 -2.372 -0.002 1.600  H5 NBE 12 
NBE H6 H6 H 0 1 N N N 21.027 25.299 31.697 -1.872 0.002  -0.799 H6 NBE 13 
# 
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 
NBE C1 N  SING N N 1  
NBE C1 C2 DOUB Y N 2  
NBE C1 C6 SING Y N 3  
NBE N  O  DOUB N N 4  
NBE C2 C3 SING Y N 5  
NBE C2 H2 SING N N 6  
NBE C3 C4 DOUB Y N 7  
NBE C3 H3 SING N N 8  
NBE C4 C5 SING Y N 9  
NBE C4 H4 SING N N 10 
NBE C5 C6 DOUB Y N 11 
NBE C5 H5 SING N N 12 
NBE C6 H6 SING N N 13 
# 
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 
NBE SMILES           ACDLabs              10.04 O=Nc1ccccc1                             
NBE InChI            InChI                1.02b InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H 
NBE InChIKey         InChI                1.02b NLRKCXQQSUWLCH-UHFFFAOYAR               
NBE SMILES_CANONICAL CACTVS               3.341 O=Nc1ccccc1                             
NBE SMILES           CACTVS               3.341 O=Nc1ccccc1                             
NBE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)N=O                           
NBE SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)N=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 
NBE "SYSTEMATIC NAME" ACDLabs              10.04 nitrosobenzene 
NBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 nitrosobenzene 
# 
