data_NO2
# 
_chem_comp.id                                    NO2 
_chem_comp.name                                  "NITRITE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        46.005 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NO2 
_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        1AS6 
_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 
NO2 N  N  N 0  1 N N N 25.085 34.982 31.914 0.000  -0.424 0.000 N  NO2 1 
NO2 O1 O1 O 0  1 N N N 26.113 35.892 32.190 -1.055 0.185  0.000 O1 NO2 2 
NO2 O2 O2 O -1 1 N N N 23.720 35.367 31.711 1.055  0.185  0.000 O2 NO2 3 
# 
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 
NO2 N O1 DOUB N N 1 
NO2 N O2 SING N N 2 
# 
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 
NO2 SMILES           ACDLabs              10.04 "[O-]N=O"                           
NO2 SMILES_CANONICAL CACTVS               3.341 "[O-]N=O"                           
NO2 SMILES           CACTVS               3.341 "[O-]N=O"                           
NO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "N(=O)[O-]"                         
NO2 SMILES           "OpenEye OEToolkits" 1.5.0 "N(=O)[O-]"                         
NO2 InChI            InChI                1.03  "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" 
NO2 InChIKey         InChI                1.03  IOVCWXUNBOPUCH-UHFFFAOYSA-M         
# 
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 
NO2 "SYSTEMATIC NAME" ACDLabs              10.04 nitrite 
NO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 nitrite 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NO2 "Create component"  1999-07-08 RCSB 
NO2 "Modify descriptor" 2011-06-04 RCSB 
# 
