data_A1IAU
# 
_chem_comp.id                                    A1IAU 
_chem_comp.name                                  "2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic 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                        245.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAU 
_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        9F95 
_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 
A1IAU C1  C1  C 0 1 Y N N N N N 25.648 0.376  -39.065 -2.381 0.926  -0.004 C1  A1IAU 1  
A1IAU C10 C2  C 0 1 Y N N N N N 24.378 3.684  -35.389 2.721  0.686  -0.014 C10 A1IAU 2  
A1IAU C11 C3  C 0 1 Y N N N N N 25.187 1.206  -36.864 -0.711 -0.828 -0.006 C11 A1IAU 3  
A1IAU C12 C4  C 0 1 Y N N N N N 25.846 0.285  -37.663 -2.052 -0.439 -0.003 C12 A1IAU 4  
A1IAU C13 C5  C 0 1 N N N N N N 26.708 -0.769 -37.010 -3.117 -1.456 0.001  C13 A1IAU 5  
A1IAU C2  C6  C 0 1 Y N N N N N 24.816 1.367  -39.605 -1.367 1.884  -0.007 C2  A1IAU 6  
A1IAU C3  C7  C 0 1 Y N N N N N 24.189 2.266  -38.777 -0.043 1.492  -0.009 C3  A1IAU 7  
A1IAU C4  C8  C 0 1 Y N N N N N 24.379 2.210  -37.394 0.289  0.135  -0.009 C4  A1IAU 8  
A1IAU C5  C9  C 0 1 Y N N N N N 23.711 3.200  -36.519 1.715  -0.277 -0.011 C5  A1IAU 9  
A1IAU C6  C10 C 0 1 Y N N N N N 22.476 3.748  -36.847 2.050  -1.630 -0.011 C6  A1IAU 10 
A1IAU C7  C11 C 0 1 Y N N N N N 21.884 4.701  -36.026 3.377  -2.011 -0.014 C7  A1IAU 11 
A1IAU C8  C12 C 0 1 Y N N N N N 22.532 5.144  -34.892 4.375  -1.055 -0.016 C8  A1IAU 12 
A1IAU C9  C13 C 0 1 Y N N N N N 23.780 4.632  -34.577 4.049  0.294  -0.016 C9  A1IAU 13 
A1IAU N1  N1  N 0 1 N N N N N N 26.241 -0.490 -39.935 -3.713 1.321  -0.007 N1  A1IAU 14 
A1IAU O1  O1  O 0 1 N N N N N N 24.613 1.473  -40.940 -1.684 3.207  -0.008 O1  A1IAU 15 
A1IAU O2  O2  O 0 1 N N N N N N 24.448 5.061  -33.468 5.034  1.231  -0.025 O2  A1IAU 16 
A1IAU O3  O3  O 0 1 N N N N N N 26.652 -0.878 -35.766 -2.802 -2.761 0.122  O3  A1IAU 17 
A1IAU O4  O4  O 0 1 N N N N N N 27.437 -1.465 -37.732 -4.280 -1.119 -0.106 O4  A1IAU 18 
A1IAU H9  H1  H 0 1 N N N N N N 25.365 3.316  -35.149 2.466  1.735  -0.018 H9  A1IAU 19 
A1IAU H10 H2  H 0 1 N N N N N N 25.304 1.143  -35.792 -0.452 -1.876 -0.005 H10 A1IAU 20 
A1IAU H4  H3  H 0 1 N N N N N N 23.544 3.022  -39.199 0.738  2.237  -0.012 H4  A1IAU 21 
A1IAU H5  H4  H 0 1 N N N N N N 21.972 3.430  -37.748 1.273  -2.379 -0.009 H5  A1IAU 22 
A1IAU H6  H5  H 0 1 N N N N N N 20.911 5.097  -36.278 3.636  -3.060 -0.013 H6  A1IAU 23 
A1IAU H7  H6  H 0 1 N N N N N N 22.070 5.884  -34.255 5.412  -1.359 -0.018 H7  A1IAU 24 
A1IAU H1  H7  H 0 1 N N N N N N 26.803 -1.142 -39.426 -4.416 0.658  -0.092 H1  A1IAU 25 
A1IAU H2  H8  H 0 1 N N N N N N 25.537 -0.984 -40.445 -3.941 2.260  0.076  H2  A1IAU 26 
A1IAU H3  H9  H 0 1 N N N N N N 24.024 2.198  -41.115 -1.774 3.590  0.876  H3  A1IAU 27 
A1IAU H8  H10 H 0 1 N N N N N N 23.921 5.706  -33.010 5.322  1.507  0.856  H8  A1IAU 28 
A1IAU H11 H11 H 0 1 N N N N N N 27.245 -1.563 -35.481 -3.536 -3.391 0.119  H11 A1IAU 29 
# 
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 
A1IAU O1  C2  SING N N 1  
A1IAU N1  C1  SING N N 2  
A1IAU C2  C1  DOUB Y N 3  
A1IAU C2  C3  SING Y N 4  
A1IAU C1  C12 SING Y N 5  
A1IAU C3  C4  DOUB Y N 6  
A1IAU O4  C13 DOUB N N 7  
A1IAU C12 C13 SING N N 8  
A1IAU C12 C11 DOUB Y N 9  
A1IAU C4  C11 SING Y N 10 
A1IAU C4  C5  SING N N 11 
A1IAU C13 O3  SING N N 12 
A1IAU C6  C5  DOUB Y N 13 
A1IAU C6  C7  SING Y N 14 
A1IAU C5  C10 SING Y N 15 
A1IAU C7  C8  DOUB Y N 16 
A1IAU C10 C9  DOUB Y N 17 
A1IAU C8  C9  SING Y N 18 
A1IAU C9  O2  SING N N 19 
A1IAU C10 H9  SING N N 20 
A1IAU C11 H10 SING N N 21 
A1IAU C3  H4  SING N N 22 
A1IAU C6  H5  SING N N 23 
A1IAU C7  H6  SING N N 24 
A1IAU C8  H7  SING N N 25 
A1IAU N1  H1  SING N N 26 
A1IAU N1  H2  SING N N 27 
A1IAU O1  H3  SING N N 28 
A1IAU O2  H8  SING N N 29 
A1IAU O3  H11 SING N N 30 
# 
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 
A1IAU InChI            InChI                1.06  "InChI=1S/C13H11NO4/c14-12-10(13(17)18)5-8(6-11(12)16)7-2-1-3-9(15)4-7/h1-6,15-16H,14H2,(H,17,18)" 
A1IAU InChIKey         InChI                1.06  FLFZIGXNPJELGO-UHFFFAOYSA-N                                                                        
A1IAU SMILES_CANONICAL CACTVS               3.385 "Nc1c(O)cc(cc1C(O)=O)c2cccc(O)c2"                                                                  
A1IAU SMILES           CACTVS               3.385 "Nc1c(O)cc(cc1C(O)=O)c2cccc(O)c2"                                                                  
A1IAU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)c2cc(c(c(c2)O)N)C(=O)O"                                                              
A1IAU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)c2cc(c(c(c2)O)N)C(=O)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IAU 
_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-5-(3-hydroxyphenyl)-3-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 
A1IAU "Create component" 2024-05-09 PDBE 
A1IAU "Initial release"  2024-10-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAU 
_pdbx_chem_comp_synonyms.name         "2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
