data_OO3
# 
_chem_comp.id                                    OO3 
_chem_comp.name                                  "5-Aminosalicylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-azanyl-2-oxidanyl-benzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-15 
_chem_comp.pdbx_modified_date                    2026-06-12 
_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                        153.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OO3 
_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        8B1M 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
OO3 C02 C1 C 0 1 Y N N N N N -18.540 -18.863 8.105 -1.993 0.477  -0.001 C02 OO3 1  
OO3 C03 C2 C 0 1 Y N N N N N -18.833 -20.114 8.619 -2.180 -0.902 0.008  C03 OO3 2  
OO3 C04 C3 C 0 1 Y N N N N N -20.117 -20.440 8.902 -1.092 -1.752 0.016  C04 OO3 3  
OO3 C05 C4 C 0 1 Y N N N N N -21.125 -19.508 8.677 0.195  -1.237 0.015  C05 OO3 4  
OO3 C07 C5 C 0 1 Y N N N N N -20.826 -18.252 8.161 0.391  0.150  0.006  C07 OO3 5  
OO3 C08 C6 C 0 1 N N N N N N -22.005 -17.227 7.907 1.757  0.705  0.005  C08 OO3 6  
OO3 C11 C7 C 0 1 Y N N N N N -19.538 -17.930 7.870 -0.714 1.005  -0.002 C11 OO3 7  
OO3 N01 N1 N 0 1 N N N N N N -17.236 -18.536 7.812 -3.102 1.331  -0.015 N01 OO3 8  
OO3 O06 O1 O 0 1 N N N N N N -22.467 -19.824 8.964 1.263  -2.075 0.024  O06 OO3 9  
OO3 O09 O2 O 0 1 N N N N N N -23.168 -17.599 8.105 1.941  2.040  -0.004 O09 OO3 10 
OO3 O10 O3 O 0 1 N N N N N N -21.776 -16.072 7.505 2.716  -0.041 0.012  O10 OO3 11 
OO3 H1  H1 H 0 1 N N N N N N -18.041 -20.827 8.794 -3.180 -1.309 0.009  H1  OO3 12 
OO3 H2  H2 H 0 1 N N N N N N -20.356 -21.415 9.299 -1.245 -2.822 0.024  H2  OO3 13 
OO3 H3  H3 H 0 1 N N N N N N -19.295 -16.960 7.461 -0.571 2.076  -0.009 H3  OO3 14 
OO3 H4  H4 H 0 1 N N N N N N -16.640 -19.307 8.035 -3.999 0.961  -0.018 H4  OO3 15 
OO3 H5  H5 H 0 1 N N N N N N -17.156 -18.325 6.838 -2.973 2.292  -0.021 H5  OO3 16 
OO3 H6  H6 H 0 1 N N N N N N -22.518 -20.708 9.307 1.574  -2.324 -0.857 H6  OO3 17 
OO3 H7  H7 H 0 1 N N N N N N -23.767 -16.889 7.904 2.855  2.357  -0.004 H7  OO3 18 
# 
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 
OO3 O10 C08 DOUB N N 1  
OO3 N01 C02 SING N N 2  
OO3 C11 C02 DOUB Y N 3  
OO3 C11 C07 SING Y N 4  
OO3 C08 O09 SING N N 5  
OO3 C08 C07 SING N N 6  
OO3 C02 C03 SING Y N 7  
OO3 C07 C05 DOUB Y N 8  
OO3 C03 C04 DOUB Y N 9  
OO3 C05 C04 SING Y N 10 
OO3 C05 O06 SING N N 11 
OO3 C03 H1  SING N N 12 
OO3 C04 H2  SING N N 13 
OO3 C11 H3  SING N N 14 
OO3 N01 H4  SING N N 15 
OO3 N01 H5  SING N N 16 
OO3 O06 H6  SING N N 17 
OO3 O09 H7  SING N N 18 
# 
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 
OO3 InChI            InChI                1.06    "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" 
OO3 InChIKey         InChI                1.06    KBOPZPXVLCULAV-UHFFFAOYSA-N                                         
OO3 SMILES_CANONICAL CACTVS               3.385   "Nc1ccc(O)c(c1)C(O)=O"                                              
OO3 SMILES           CACTVS               3.385   "Nc1ccc(O)c(c1)C(O)=O"                                              
OO3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1N)C(=O)O)O"                                              
OO3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1N)C(=O)O)O"                                              
# 
_pdbx_chem_comp_identifier.comp_id           OO3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "5-azanyl-2-oxidanyl-benzoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      OO3 
_pdbx_chem_comp_synonyms.name         "5-azanyl-2-oxidanyl-benzoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OO3 "Create component" 2022-09-15 PDBE 
OO3 "Initial release"  2026-06-17 RCSB 
# 
