data_NID
# 
_chem_comp.id                                    NID 
_chem_comp.name                                  4-NITRO-INDEN-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H5 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-29 
_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                        175.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NID 
_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        1DOH 
_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 
NID C2  C2  C 0  1 Y N N 99.039  44.603 21.982 -1.098 -0.330 0.000  C2  NID 1  
NID C7  C7  C 0  1 Y N N 99.922  44.260 20.951 0.145  0.284  -0.006 C7  NID 2  
NID C1  C1  C 0  1 N N N 100.427 42.907 20.483 0.557  1.705  -0.001 C1  NID 3  
NID C9  C9  C 0  1 N N N 101.276 43.064 19.445 1.895  1.794  0.000  C9  NID 4  
NID C8  C8  C 0  1 N N N 101.378 44.515 19.174 2.462  0.433  0.001  C8  NID 5  
NID O1  O1  O 0  1 N N N 102.054 45.025 18.308 3.640  0.138  0.001  O1  NID 6  
NID C6  C6  C 0  1 Y N N 100.503 45.246 20.154 1.308  -0.508 0.000  C6  NID 7  
NID C5  C5  C 0  1 Y N N 100.238 46.601 20.341 1.209  -1.884 0.001  C5  NID 8  
NID C4  C4  C 0  1 Y N N 99.353  46.972 21.375 -0.046 -2.490 0.001  C4  NID 9  
NID C3  C3  C 0  1 Y N N 98.767  45.974 22.180 -1.187 -1.718 0.000  C3  NID 10 
NID N   N   N 1  1 N N N 98.471  43.637 22.769 -2.330 0.491  -0.001 N   NID 11 
NID ON1 ON1 O -1 1 N N N 97.723  43.929 23.673 -3.422 -0.049 -0.001 ON1 NID 12 
NID ON2 ON2 O 0  1 N N N 98.720  42.484 22.573 -2.252 1.706  0.004  ON2 NID 13 
NID H1  H1  H 0  1 N N N 100.197 41.897 20.864 -0.119 2.547  -0.002 H1  NID 14 
NID H9  H9  H 0  1 N N N 101.766 42.214 18.941 2.464  2.712  0.000  H9  NID 15 
NID H5  H5  H 0  1 N N N 100.713 47.355 19.691 2.103  -2.491 0.002  H5  NID 16 
NID H4  H4  H 0  1 N N N 99.120  48.035 21.552 -0.124 -3.567 0.001  H4  NID 17 
NID H3  H3  H 0  1 N N N 98.077  46.274 22.986 -2.156 -2.194 0.000  H3  NID 18 
# 
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 
NID C2 C7  SING Y N 1  
NID C2 C3  DOUB Y N 2  
NID C2 N   SING N N 3  
NID C7 C1  SING N N 4  
NID C7 C6  DOUB Y N 5  
NID C1 C9  DOUB N N 6  
NID C1 H1  SING N N 7  
NID C9 C8  SING N N 8  
NID C9 H9  SING N N 9  
NID C8 O1  DOUB N N 10 
NID C8 C6  SING N N 11 
NID C6 C5  SING Y N 12 
NID C5 C4  DOUB Y N 13 
NID C5 H5  SING N N 14 
NID C4 C3  SING Y N 15 
NID C4 H4  SING N N 16 
NID C3 H3  SING N N 17 
NID N  ON1 SING N N 18 
NID N  ON2 DOUB N N 19 
# 
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 
NID SMILES           ACDLabs              10.04 [O-][N+](=O)c1cccc2c1C=CC2=O                             
NID InChI            InChI                1.02b InChI=1/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H 
NID InChIKey         InChI                1.02b UUNZJPCKMDLQPO-UHFFFAOYAO                                
NID SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1cccc2C(=O)C=Cc12                           
NID SMILES           CACTVS               3.341 [O-][N+](=O)c1cccc2C(=O)C=Cc12                           
NID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O                         
NID SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)[N+](=O)[O-])C=CC2=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 
NID "SYSTEMATIC NAME" ACDLabs              10.04 4-nitro-1H-inden-1-one 
NID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-nitroinden-1-one     
# 
