data_NNO
# 
_chem_comp.id                                    NNO 
_chem_comp.name                                  "6-HYDROXYISONICOTINIC ACID N-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N O4" 
_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                        155.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NNO 
_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        3PCK 
_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 
NNO N1  N1  N 1  1 Y N N -40.791 -14.271 9.575  -1.298 0.732  -0.011 N1  NNO 1  
NNO C2  C2  C 0  1 Y N N -40.377 -15.060 10.571 0.006  0.915  0.002  C2  NNO 2  
NNO C3  C3  C 0  1 Y N N -40.796 -14.870 11.907 0.877  -0.176 -0.003 C3  NNO 3  
NNO C4  C4  C 0  1 Y N N -41.705 -13.821 12.173 0.342  -1.473 -0.009 C4  NNO 4  
NNO C5  C5  C 0  1 Y N N -42.122 -13.005 11.131 -1.030 -1.616 -0.016 C5  NNO 5  
NNO C6  C6  C 0  1 Y N N -41.638 -13.275 9.830  -1.833 -0.480 -0.016 C6  NNO 6  
NNO C7  C7  C 0  1 N N N -40.377 -15.810 13.046 2.338  0.031  0.004  C7  NNO 7  
NNO O1  O1  O 0  1 N N N -39.630 -16.757 12.854 3.087  -0.925 0.005  O1  NNO 8  
NNO O2  O2  O 0  1 N N N -40.776 -15.621 14.203 2.841  1.281  0.010  O2  NNO 9  
NNO O4  O4  O 0  1 N N N -42.003 -12.490 8.892  -3.182 -0.615 -0.023 O4  NNO 10 
NNO O3  O3  O -1 1 N N N -40.356 -14.455 8.398  -2.152 1.862  -0.012 O3  NNO 11 
NNO H2  H2  H 0  1 N N N -39.686 -15.872 10.289 0.406  1.918  0.006  H2  NNO 12 
NNO H4  H4  H 0  1 N N N -42.088 -13.639 13.191 0.989  -2.338 -0.009 H4  NNO 13 
NNO H5  H5  H 0  1 N N N -42.814 -12.170 11.330 -1.476 -2.600 -0.021 H5  NNO 14 
NNO HO2 HO2 H 0  1 N N N -40.516 -16.202 14.907 3.798  1.417  0.015  HO2 NNO 15 
NNO HO4 HO4 H 0  1 N N N -42.607 -11.779 9.073  -3.464 -0.645 0.902  HO4 NNO 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 
NNO N1 C2  SING Y N 1  
NNO N1 C6  DOUB Y N 2  
NNO N1 O3  SING N N 3  
NNO C2 C3  DOUB Y N 4  
NNO C2 H2  SING N N 5  
NNO C3 C4  SING Y N 6  
NNO C3 C7  SING N N 7  
NNO C4 C5  DOUB Y N 8  
NNO C4 H4  SING N N 9  
NNO C5 C6  SING Y N 10 
NNO C5 H5  SING N N 11 
NNO C6 O4  SING N N 12 
NNO C7 O1  DOUB N N 13 
NNO C7 O2  SING N N 14 
NNO O2 HO2 SING N N 15 
NNO O4 HO4 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 
NNO SMILES           ACDLabs              10.04 O=C(O)c1c[n+]([O-])c(O)cc1                                        
NNO InChI            InChI                1.02b InChI=1/C6H5NO4/c8-5-2-1-4(6(9)10)3-7(5)11/h1-3,8H,(H,9,10)/f/h9H 
NNO InChIKey         InChI                1.02b PQTDJLRPWRPPLV-BGGKNDAXCB                                         
NNO SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc(O)[n+]([O-])c1                                        
NNO SMILES           CACTVS               3.341 OC(=O)c1ccc(O)[n+]([O-])c1                                        
NNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc([n+](cc1C(=O)O)[O-])O                                        
NNO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc([n+](cc1C(=O)O)[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 
NNO "SYSTEMATIC NAME" ACDLabs              10.04 "6-hydroxypyridine-3-carboxylic acid 1-oxide"       
NNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-hydroxy-1-oxido-pyridin-1-ium-3-carboxylic acid" 
# 
