data_NIN
# 
_chem_comp.id                                    NIN 
_chem_comp.name                                  DINITROPHENYLENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-26 
_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                        168.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
NIN C1  C1  C 0  1 Y N N ? ? ? -1.197 -1.576 0.000  C1  NIN 1  
NIN C2  C2  C 0  1 Y N N ? ? ? -1.197 -0.193 0.000  C2  NIN 2  
NIN N2  N2  N 1  1 N N N ? ? ? -2.479 0.547  -0.001 N2  NIN 3  
NIN O21 O21 O -1 1 N N N ? ? ? -3.534 -0.062 -0.001 O21 NIN 4  
NIN O22 O22 O 0  1 N N N ? ? ? -2.479 1.765  0.004  O22 NIN 5  
NIN C3  C3  C 0  1 Y N N ? ? ? 0.000  0.498  -0.005 C3  NIN 6  
NIN C4  C4  C 0  1 Y N N ? ? ? 1.197  -0.193 0.000  C4  NIN 7  
NIN N4  N4  N 1  1 N N N ? ? ? 2.479  0.547  0.000  N4  NIN 8  
NIN O41 O41 O -1 1 N N N ? ? ? 3.534  -0.062 0.002  O41 NIN 9  
NIN O42 O42 O 0  1 N N N ? ? ? 2.479  1.765  -0.001 O42 NIN 10 
NIN C5  C5  C 0  1 Y N N ? ? ? 1.197  -1.576 0.001  C5  NIN 11 
NIN C6  C6  C 0  1 Y N N ? ? ? 0.000  -2.267 0.001  C6  NIN 12 
NIN H1  H1  H 0  1 N N N ? ? ? -2.132 -2.116 0.000  H1  NIN 13 
NIN H3  H3  H 0  1 N N N ? ? ? 0.000  1.578  -0.006 H3  NIN 14 
NIN H5  H5  H 0  1 N N N ? ? ? 2.132  -2.116 0.002  H5  NIN 15 
NIN H6  H6  H 0  1 N N N ? ? ? 0.000  -3.347 0.002  H6  NIN 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 
NIN C1 C2  DOUB Y N 1  
NIN C1 C6  SING Y N 2  
NIN C1 H1  SING N N 3  
NIN C2 N2  SING N N 4  
NIN C2 C3  SING Y N 5  
NIN N2 O21 SING N N 6  
NIN N2 O22 DOUB N N 7  
NIN C3 C4  DOUB Y N 8  
NIN C3 H3  SING N N 9  
NIN C4 N4  SING N N 10 
NIN C4 C5  SING Y N 11 
NIN N4 O41 SING N N 12 
NIN N4 O42 DOUB N N 13 
NIN C5 C6  DOUB Y N 14 
NIN C5 H5  SING N N 15 
NIN 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 
NIN SMILES           CACTVS               2.87  [O-][N+](=O)c1cccc(c1)[N+]([O-])=O                   
NIN SMILES_CANONICAL CACTVS               2.87  [O-][N+](=O)c1cccc(c1)[N+]([O-])=O                   
NIN INCHI            InChi                1     InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H 
NIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]                 
NIN SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]                 
# 
_pdbx_chem_comp_identifier.comp_id           NIN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        1,3-dinitrobenzene 
# 
