data_A1BNY
# 
_chem_comp.id                                    A1BNY 
_chem_comp.name                                  "2-hydroxy-3,5-dinitrobenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,5-Dinitrosalicylic acid; DNS; DNSA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        228.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNY 
_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        9MS4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BNY C1 C1 C 0  1 N N N N N N 5.727 26.396 78.791 -1.138 2.535  0.009  C1 A1BNY 1  
A1BNY N1 N1 N 1  1 N N N N N N 2.915 29.197 81.313 3.042  -0.139 -0.004 N1 A1BNY 2  
A1BNY C2 C2 C 0  1 Y N N N N N 5.542 27.501 79.591 -0.460 1.226  0.007  C2 A1BNY 3  
A1BNY C3 C3 C 0  1 Y N N N N N 6.620 28.313 79.880 -1.211 0.043  0.008  C3 A1BNY 4  
A1BNY C4 C4 C 0  1 Y N N N N N 6.495 29.431 80.685 -0.562 -1.183 0.005  C4 A1BNY 5  
A1BNY C5 C5 C 0  1 Y N N N N N 5.233 29.772 81.189 0.817  -1.236 0.001  C5 A1BNY 6  
A1BNY C6 C6 C 0  1 Y N N N N N 4.140 28.961 80.862 1.564  -0.068 -0.000 C6 A1BNY 7  
A1BNY C7 C7 C 0  1 Y N N N N N 4.288 27.827 80.076 0.936  1.158  -0.003 C7 A1BNY 8  
A1BNY N2 N2 N 1  1 N N N N N N 7.616 30.113 80.930 -1.349 -2.437 0.007  N2 A1BNY 9  
A1BNY O1 O1 O 0  1 N N N N N N 7.843 27.958 79.395 -2.567 0.096  0.012  O1 A1BNY 10 
A1BNY O2 O2 O 0  1 N N N N N N 4.759 25.623 78.581 -0.412 3.670  0.007  O2 A1BNY 11 
A1BNY O3 O3 O 0  1 N N N N N N 6.848 26.210 78.258 -2.352 2.590  0.007  O3 A1BNY 12 
A1BNY O4 O4 O -1 1 N N N N N N 2.651 30.308 82.110 3.600  -1.222 -0.006 O4 A1BNY 13 
A1BNY O5 O5 O 0  1 N N N N N N 1.940 28.179 81.090 3.701  0.886  -0.005 O5 A1BNY 14 
A1BNY O6 O6 O 0  1 N N N N N N 8.857 29.672 80.357 -2.566 -2.391 0.011  O6 A1BNY 15 
A1BNY O7 O7 O -1 1 N N N N N N 7.564 31.232 81.839 -0.780 -3.513 0.005  O7 A1BNY 16 
A1BNY H1 H1 H 0  1 N N N N N N 5.106 30.642 81.816 1.318  -2.193 -0.000 H1 A1BNY 17 
A1BNY H2 H2 H 0  1 N N N N N N 3.435 27.206 79.846 1.522  2.066  -0.008 H2 A1BNY 18 
A1BNY H3 H3 H 0  1 N N N N N N 8.495 28.583 79.690 -2.962 0.112  -0.870 H3 A1BNY 19 
A1BNY H4 H4 H 0  1 N N N N N N 5.028 24.931 77.988 -0.902 4.504  0.009  H4 A1BNY 20 
# 
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 
A1BNY O3 C1 DOUB N N 1  
A1BNY O2 C1 SING N N 2  
A1BNY C1 C2 SING N N 3  
A1BNY O1 C3 SING N N 4  
A1BNY C2 C3 DOUB Y N 5  
A1BNY C2 C7 SING Y N 6  
A1BNY C3 C4 SING Y N 7  
A1BNY C7 C6 DOUB Y N 8  
A1BNY O6 N2 DOUB N N 9  
A1BNY C4 N2 SING N N 10 
A1BNY C4 C5 DOUB Y N 11 
A1BNY C6 C5 SING Y N 12 
A1BNY C6 N1 SING N N 13 
A1BNY N2 O7 SING N N 14 
A1BNY O5 N1 DOUB N N 15 
A1BNY N1 O4 SING N N 16 
A1BNY C5 H1 SING N N 17 
A1BNY C7 H2 SING N N 18 
A1BNY O1 H3 SING N N 19 
A1BNY O2 H4 SING N N 20 
# 
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 
A1BNY SMILES           ACDLabs              14.52   "O=[N+]([O-])c1cc(cc(C(=O)O)c1O)[N+]([O-])=O"                                    
A1BNY InChI            InChI                1.06    "InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)" 
A1BNY InChIKey         InChI                1.06    LWFUFLREGJMOIZ-UHFFFAOYSA-N                                                      
A1BNY SMILES_CANONICAL CACTVS               3.385   "OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O"                                    
A1BNY SMILES           CACTVS               3.385   "OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O"                                    
A1BNY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(c(c1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]"                                  
A1BNY SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(c(c1C(=O)O)O)[N+](=O)[O-])[N+](=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 
A1BNY "SYSTEMATIC NAME" ACDLabs              14.52   "2-hydroxy-3,5-dinitrobenzoic acid"   
A1BNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3,5-dinitro-2-oxidanyl-benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNY "Create component" 2025-01-10 RCSB 
A1BNY "Initial release"  2025-05-21 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1BNY "3,5-Dinitrosalicylic acid" PDB ? 
2 A1BNY DNS                         PDB ? 
3 A1BNY DNSA                        PDB ? 
# 
