data_NIT
# 
_chem_comp.id                                    NIT 
_chem_comp.name                                  4-NITROANILINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PARANITROANILINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        138.124 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     NIT 
_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        1PIP 
_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 
NIT N1   N1   N 0  1 N N N 55.910 44.351 19.845 0.020  -0.001 3.509  N1   NIT 1  
NIT C1   C1   C 0  1 Y N N 57.190 44.422 19.476 0.009  -0.001 2.125  C1   NIT 2  
NIT C2   C2   C 0  1 Y N N 57.695 45.498 18.731 -1.207 0.000  1.440  C2   NIT 3  
NIT C3   C3   C 0  1 Y N N 59.043 45.579 18.350 -1.225 0.000  0.078  C3   NIT 4  
NIT C4   C4   C 0  1 Y N N 59.979 44.575 18.651 -0.012 -0.000 -0.639 C4   NIT 5  
NIT N4   N4   N 1  1 N N N 61.259 44.669 18.296 -0.023 -0.000 -1.978 N4   NIT 6  
NIT ON1  ON1  O -1 1 N N N 61.671 45.754 17.641 1.026  -0.000 -2.595 ON1  NIT 7  
NIT ON2  ON2  O 0  1 N N N 62.092 43.678 18.607 -1.083 0.000  -2.579 ON2  NIT 8  
NIT C5   C5   C 0  1 Y N N 59.468 43.458 19.334 1.211  -0.001 0.058  C5   NIT 9  
NIT C6   C6   C 0  1 Y N N 58.120 43.390 19.723 1.214  0.003  1.420  C6   NIT 10 
NIT HN11 1HN1 H 0  0 N N N 55.542 43.568 20.386 0.864  -0.002 3.987  HN11 NIT 11 
NIT HN12 2HN1 H 0  0 N N N 55.339 44.439 19.003 -0.815 0.003  4.000  HN12 NIT 12 
NIT H2   H2   H 0  1 N Y N 57.008 46.308 18.434 -2.136 0.000  1.991  H2   NIT 13 
NIT H3   H3   H 0  1 N N N 59.380 46.468 17.791 -2.167 0.001  -0.450 H3   NIT 14 
NIT H5   H5   H 0  1 N N N 60.140 42.615 19.570 2.144  -0.001 -0.485 H5   NIT 15 
NIT H6   H6   H 0  1 N N N 57.775 42.482 20.247 2.152  0.003  1.957  H6   NIT 16 
# 
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 
NIT N1 C1   SING N N 1  
NIT N1 HN11 SING N N 2  
NIT N1 HN12 SING N N 3  
NIT C1 C2   DOUB Y N 4  
NIT C1 C6   SING Y N 5  
NIT C2 C3   SING Y N 6  
NIT C2 H2   SING N N 7  
NIT C3 C4   DOUB Y N 8  
NIT C3 H3   SING N N 9  
NIT C4 N4   SING N N 10 
NIT C4 C5   SING Y N 11 
NIT N4 ON1  SING N N 12 
NIT N4 ON2  DOUB N N 13 
NIT C5 C6   DOUB Y N 14 
NIT C5 H5   SING N N 15 
NIT C6 H6   SING N N 16 
# 
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 
NIT SMILES           ACDLabs              10.04 "O=[N+]([O-])c1ccc(N)cc1"                            
NIT InChI            InChI                1.02b "InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" 
NIT InChIKey         InChI                1.02b TYMLOMAKGOJONV-UHFFFAOYAW                            
NIT SMILES_CANONICAL CACTVS               3.341 "Nc1ccc(cc1)[N+]([O-])=O"                            
NIT SMILES           CACTVS               3.341 "Nc1ccc(cc1)[N+]([O-])=O"                            
NIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1N)[N+](=O)[O-]"                            
NIT SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1N)[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 
NIT "SYSTEMATIC NAME" ACDLabs              10.04 4-nitroaniline 
NIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-nitroaniline 
# 
