data_3NY
# 
_chem_comp.id                                    3NY 
_chem_comp.name                                  5-nitro-1H-benzotriazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-19 
_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                        164.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3NY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3NYD 
_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 
3NY N1  N1  N 0  1 Y N N 22.140 -1.314 -24.112 -2.944 0.683  -0.000 N1  3NY 1  
3NY N2  N2  N 0  1 Y N N 20.837 -1.816 -24.023 -3.316 -0.670 0.000  N2  3NY 2  
3NY N3  N3  N 0  1 Y N N 20.707 -2.321 -22.740 -2.259 -1.403 0.000  N3  3NY 3  
3NY C4  C4  C 0  1 Y N N 22.295 -2.632 -20.899 0.218  -0.922 0.000  C4  3NY 4  
3NY C5  C5  C 0  1 Y N N 23.607 -2.402 -20.447 1.126  0.097  -0.000 C5  3NY 5  
3NY C6  C6  C 0  1 Y N N 24.527 -1.748 -21.279 0.707  1.421  0.000  C6  3NY 6  
3NY C7  C7  C 0  1 Y N N 24.134 -1.362 -22.571 -0.624 1.730  0.000  C7  3NY 7  
3NY O11 O11 O 0  1 N N N 25.362 -2.808 -19.130 2.947  -1.373 0.000  O11 3NY 8  
3NY O21 O21 O -1 1 N N N 23.236 -3.374 -18.398 3.389  0.690  -0.000 O21 3NY 9  
3NY C3A C3A C 0  1 Y N N 21.894 -2.226 -22.170 -1.153 -0.632 0.000  C3A 3NY 10 
3NY C7A C7A C 0  1 Y N N 22.835 -1.636 -23.026 -1.570 0.711  -0.000 C7A 3NY 11 
3NY NO1 NO1 N 1  1 N N N 24.003 -2.763 -19.130 2.573  -0.214 -0.000 NO1 3NY 12 
3NY H4  H4  H 0  1 N N N 21.589 -3.130 -20.252 0.554  -1.948 -0.000 H4  3NY 13 
3NY H6  H6  H 0  1 N N N 25.528 -1.543 -20.930 1.441  2.214  0.001  H6  3NY 14 
3NY H7  H7  H 0  1 N N N 24.834 -0.853 -23.217 -0.940 2.763  0.001  H7  3NY 15 
3NY HN1 HN1 H 0  1 N N N 22.498 -0.788 -24.883 -3.540 1.448  -0.004 HN1 3NY 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 
3NY N1  N2  SING Y N 1  
3NY N1  C7A SING Y N 2  
3NY N1  HN1 SING N N 3  
3NY N2  N3  DOUB Y N 4  
3NY N3  C3A SING Y N 5  
3NY C4  C5  DOUB Y N 6  
3NY C4  H4  SING N N 7  
3NY C5  NO1 SING N N 8  
3NY C6  C5  SING Y N 9  
3NY C6  H6  SING N N 10 
3NY C7  C6  DOUB Y N 11 
3NY C7  H7  SING N N 12 
3NY C3A C4  SING Y N 13 
3NY C7A C7  SING Y N 14 
3NY C7A C3A DOUB Y N 15 
3NY NO1 O11 DOUB N N 16 
3NY NO1 O21 SING 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 
3NY SMILES           ACDLabs              12.01 "[O-][N+](=O)c1cc2nnnc2cc1"                                         
3NY SMILES_CANONICAL CACTVS               3.370 "[O-][N+](=O)c1ccc2[nH]nnc2c1"                                      
3NY SMILES           CACTVS               3.370 "[O-][N+](=O)c1ccc2[nH]nnc2c1"                                      
3NY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1[N+](=O)[O-])nn[nH]2"                                    
3NY SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1[N+](=O)[O-])nn[nH]2"                                    
3NY InChI            InChI                1.03  "InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)" 
3NY InChIKey         InChI                1.03  AOCDQWRMYHJTMY-UHFFFAOYSA-N                                         
# 
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 
3NY "SYSTEMATIC NAME" ACDLabs              12.01 5-nitro-1H-benzotriazole 
3NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5-nitro-1H-benzotriazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3NY "Create component"  2010-07-19 RCSB 
3NY "Modify descriptor" 2011-06-04 RCSB 
# 
