data_A1IAX
# 
_chem_comp.id                                    A1IAX 
_chem_comp.name                                  "2-azanyl-3-nitro-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-amino-3-nitrobenzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        182.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAX 
_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        9F92 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IAX N1 N1 N 0  1 N N N N N N -25.409 -2.019 -35.851 -0.035 1.748  -0.001 N1 A1IAX 1  
A1IAX C4 C1 C 0  1 Y N N N N N -22.815 -4.491 -36.556 1.213  -1.727 0.005  C4 A1IAX 2  
A1IAX C5 C2 C 0  1 Y N N N N N -22.359 -4.075 -37.767 0.021  -2.418 -0.000 C5 A1IAX 3  
A1IAX C6 C3 C 0  1 Y N N N N N -22.905 -2.962 -38.371 -1.185 -1.735 -0.006 C6 A1IAX 4  
A1IAX C7 C4 C 0  1 Y N N N N N -23.926 -2.251 -37.754 -1.207 -0.355 -0.006 C7 A1IAX 5  
A1IAX C1 C5 C 0  1 Y N N N N N -24.419 -2.682 -36.484 -0.016 0.360  -0.000 C1 A1IAX 6  
A1IAX C2 C6 C 0  1 Y N N N N N -23.832 -3.823 -35.885 1.208  -0.329 0.005  C2 A1IAX 7  
A1IAX C3 C7 C 0  1 N N N N N N -24.253 -4.399 -34.546 2.478  0.416  0.018  C3 A1IAX 8  
A1IAX N2 N2 N 1  1 N N N N N N -24.433 -1.094 -38.474 -2.500 0.364  -0.013 N2 A1IAX 9  
A1IAX O1 O1 O 0  1 N N N N N N -23.604 -5.390 -34.129 2.471  1.627  0.118  O1 A1IAX 10 
A1IAX O2 O2 O 0  1 N N N N N N -25.223 -3.908 -33.924 3.648  -0.245 -0.083 O2 A1IAX 11 
A1IAX O3 O3 O -1 1 N N N N N N -23.957 -0.848 -39.573 -2.523 1.577  -0.120 O3 A1IAX 12 
A1IAX O4 O4 O 0  1 N N N N N N -25.298 -0.398 -37.967 -3.543 -0.257 0.090  O4 A1IAX 13 
A1IAX H2 H1 H 0  1 N N N N N N -25.612 -2.472 -34.983 -0.750 2.224  0.450  H2 A1IAX 14 
A1IAX H1 H2 H 0  1 N N N N N N -25.121 -1.077 -35.676 0.670  2.243  -0.448 H1 A1IAX 15 
A1IAX H3 H3 H 0  1 N N N N N N -22.374 -5.366 -36.102 2.149  -2.264 0.014  H3 A1IAX 16 
A1IAX H4 H4 H 0  1 N N N N N N -21.566 -4.619 -38.258 0.026  -3.498 -0.000 H4 A1IAX 17 
A1IAX H5 H5 H 0  1 N N N N N N -22.535 -2.640 -39.333 -2.114 -2.286 -0.012 H5 A1IAX 18 
A1IAX H6 H6 H 0  1 N N N N N N -25.367 -4.398 -33.123 4.456  0.287  -0.070 H6 A1IAX 19 
# 
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 
A1IAX O3 N2 SING N N 1  
A1IAX N2 O4 DOUB N N 2  
A1IAX N2 C7 SING N N 3  
A1IAX C6 C5 DOUB Y N 4  
A1IAX C6 C7 SING Y N 5  
A1IAX C5 C4 SING Y N 6  
A1IAX C7 C1 DOUB Y N 7  
A1IAX C4 C2 DOUB Y N 8  
A1IAX C1 C2 SING Y N 9  
A1IAX C1 N1 SING N N 10 
A1IAX C2 C3 SING N N 11 
A1IAX C3 O1 DOUB N N 12 
A1IAX C3 O2 SING N N 13 
A1IAX N1 H2 SING N N 14 
A1IAX N1 H1 SING N N 15 
A1IAX C4 H3 SING N N 16 
A1IAX C5 H4 SING N N 17 
A1IAX C6 H5 SING N N 18 
A1IAX O2 H6 SING 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 
A1IAX InChI            InChI                1.06  "InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)" 
A1IAX InChIKey         InChI                1.06  JJPIVRWTAGQTPQ-UHFFFAOYSA-N                                              
A1IAX SMILES_CANONICAL CACTVS               3.385 "Nc1c(cccc1[N+]([O-])=O)C(O)=O"                                          
A1IAX SMILES           CACTVS               3.385 "Nc1c(cccc1[N+]([O-])=O)C(O)=O"                                          
A1IAX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)[N+](=O)[O-])N)C(=O)O"                                      
A1IAX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)[N+](=O)[O-])N)C(=O)O"                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IAX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-azanyl-3-nitro-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 
A1IAX "Create component" 2024-05-09 PDBE 
A1IAX "Initial release"  2024-10-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAX 
_pdbx_chem_comp_synonyms.name         "2-amino-3-nitrobenzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
