data_4NB
# 
_chem_comp.id                                    4NB 
_chem_comp.name                                  "4-NITROBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PARA NITROBENZOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-24 
_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                        167.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4NB 
_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        ? 
_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 
4NB C     C   C 0  1 N N N 45.871 71.801 -39.998 2.865  -0.058 -0.001 C     4NB 1  
4NB O1    O1  O 0  1 N N N 45.364 70.683 -40.313 3.555  1.099  -0.001 O1    4NB 2  
4NB O2    O2  O 0  1 N N N 45.802 72.792 -40.777 3.458  -1.118 0.000  O2    4NB 3  
4NB C1    C1  C 0  1 Y N N 46.532 71.908 -38.655 1.388  -0.037 0.000  C1    4NB 4  
4NB C2    C2  C 0  1 Y N N 46.614 70.802 -37.772 0.704  1.180  0.005  C2    4NB 5  
4NB C3    C3  C 0  1 Y N N 47.232 70.921 -36.522 -0.676 1.192  -0.001 C3    4NB 6  
4NB C4    C4  C 0  1 Y N N 47.783 72.138 -36.113 -1.381 0.001  0.000  C4    4NB 7  
4NB C5    C5  C 0  1 Y N N 47.715 73.259 -36.970 -0.709 -1.208 0.001  C5    4NB 8  
4NB C6    C6  C 0  1 Y N N 47.101 73.157 -38.223 0.670  -1.235 0.000  C6    4NB 9  
4NB N     N   N 1  1 N N N 48.379 72.286 -34.838 -2.861 0.022  0.000  N     4NB 10 
4NB "O1'" O1* O -1 1 N N N 49.106 73.436 -34.534 -3.485 -1.024 0.000  "O1'" 4NB 11 
4NB "O2'" O2* O 0  1 N N N 48.476 71.139 -33.996 -3.455 1.085  -0.001 "O2'" 4NB 12 
4NB HO1   HO1 H 0  1 N N N 44.963 70.747 -41.172 4.522  1.086  -0.002 HO1   4NB 13 
4NB H2    H2  H 0  1 N N N 46.193 69.853 -38.069 1.253  2.109  0.004  H2    4NB 14 
4NB H3    H3  H 0  1 N N N 47.283 70.064 -35.867 -1.206 2.132  -0.002 H3    4NB 15 
4NB H5    H5  H 0  1 N N N 48.140 74.201 -36.656 -1.266 -2.134 0.001  H5    4NB 16 
4NB H6    H6  H 0  1 N N N 47.054 74.021 -38.870 1.193  -2.180 0.001  H6    4NB 17 
# 
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 
4NB C  O1    SING N N 1  
4NB C  O2    DOUB N N 2  
4NB C  C1    SING N N 3  
4NB O1 HO1   SING N N 4  
4NB C1 C2    SING Y N 5  
4NB C1 C6    DOUB Y N 6  
4NB C2 C3    DOUB Y N 7  
4NB C2 H2    SING N N 8  
4NB C3 C4    SING Y N 9  
4NB C3 H3    SING N N 10 
4NB C4 C5    DOUB Y N 11 
4NB C4 N     SING N N 12 
4NB C5 C6    SING Y N 13 
4NB C5 H5    SING N N 14 
4NB C6 H6    SING N N 15 
4NB N  "O1'" SING N N 16 
4NB N  "O2'" DOUB N N 17 
# 
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 
4NB SMILES           ACDLabs              10.04 O=[N+]([O-])c1ccc(C(=O)O)cc1                                       
4NB InChI            InChI                1.02b InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/f/h9H 
4NB InChIKey         InChI                1.02b OTLNPYWUJOZPPA-BGGKNDAXCX                                          
4NB SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc(cc1)[N+]([O-])=O                                       
4NB SMILES           CACTVS               3.341 OC(=O)c1ccc(cc1)[N+]([O-])=O                                       
4NB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)[N+](=O)[O-]                                       
4NB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)[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 
4NB "SYSTEMATIC NAME" ACDLabs              10.04 "4-nitrobenzoic acid" 
4NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-nitrobenzoic acid" 
# 
