data_A1IAY
# 
_chem_comp.id                                    A1IAY 
_chem_comp.name                                  "2-azanyl-5-(3-hydroxyphenyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-amino-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                        229.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAY 
_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        9F94 
_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 
A1IAY N1  N1  N 0 1 N N N N N N -26.223 0.708  -40.029 3.733  -1.760 0.012  N1  A1IAY 1  
A1IAY C4  C1  C 0 1 Y N N N N N -24.334 -2.029 -37.459 -0.190 -0.350 0.004  C4  A1IAY 2  
A1IAY C5  C2  C 0 1 Y N N N N N -23.688 -3.052 -36.591 -1.591 0.140  0.002  C5  A1IAY 3  
A1IAY C6  C3  C 0 1 Y N N N N N -22.442 -3.592 -36.900 -1.852 1.508  -0.016 C6  A1IAY 4  
A1IAY C7  C4  C 0 1 Y N N N N N -21.872 -4.568 -36.095 -3.156 1.962  -0.018 C7  A1IAY 5  
A1IAY C8  C5  C 0 1 Y N N N N N -22.537 -5.043 -34.983 -4.205 1.062  -0.003 C8  A1IAY 6  
A1IAY C10 C6  C 0 1 Y N N N N N -24.375 -3.552 -35.481 -2.648 -0.767 0.011  C10 A1IAY 7  
A1IAY C13 C7  C 0 1 N N N N N N -26.738 0.883  -37.057 3.299  1.047  -0.012 C13 A1IAY 8  
A1IAY C1  C8  C 0 1 Y N N N N N -25.632 -0.157 -39.153 2.428  -1.290 0.009  C1  A1IAY 9  
A1IAY C11 C9  C 0 1 Y N N N N N -25.185 -1.056 -36.939 0.862  0.557  -0.005 C11 A1IAY 10 
A1IAY C12 C10 C 0 1 Y N N N N N -25.838 -0.122 -37.747 2.178  0.093  -0.003 C12 A1IAY 11 
A1IAY C2  C11 C 0 1 Y N N N N N -24.767 -1.137 -39.670 1.365  -2.186 0.029  C2  A1IAY 12 
A1IAY C3  C12 C 0 1 Y N N N N N -24.145 -2.046 -38.836 0.068  -1.723 0.022  C3  A1IAY 13 
A1IAY C9  C13 C 0 1 Y N N N N N -23.791 -4.540 -34.673 -3.953 -0.303 0.014  C9  A1IAY 14 
A1IAY O1  O1  O 0 1 N N N N N N -24.455 -4.992 -33.568 -4.987 -1.185 0.030  O1  A1IAY 15 
A1IAY O2  O2  O 0 1 N N N N N N -26.643 1.009  -35.809 3.060  2.369  0.097  O2  A1IAY 16 
A1IAY O3  O3  O 0 1 N N N N N N -27.554 1.541  -37.741 4.441  0.643  -0.118 O3  A1IAY 17 
A1IAY H2  H1  H 0 1 N N N N N N -26.807 1.345  -39.526 4.473  -1.139 -0.076 H2  A1IAY 18 
A1IAY H1  H2  H 0 1 N N N N N N -25.517 1.219  -40.520 3.907  -2.710 0.106  H1  A1IAY 19 
A1IAY H5  H3  H 0 1 N N N N N N -21.913 -3.247 -37.776 -1.035 2.214  -0.027 H5  A1IAY 20 
A1IAY H6  H4  H 0 1 N N N N N N -20.897 -4.960 -36.342 -3.357 3.023  -0.032 H6  A1IAY 21 
A1IAY H7  H5  H 0 1 N N N N N N -22.084 -5.800 -34.360 -5.223 1.422  -0.004 H7  A1IAY 22 
A1IAY H9  H6  H 0 1 N N N N N N -25.359 -3.176 -35.244 -2.451 -1.829 0.020  H9  A1IAY 23 
A1IAY H10 H7  H 0 1 N N N N N N -25.346 -1.023 -35.872 0.662  1.618  -0.015 H10 A1IAY 24 
A1IAY H3  H8  H 0 1 N N N N N N -24.586 -1.180 -40.734 1.557  -3.249 0.047  H3  A1IAY 25 
A1IAY H4  H9  H 0 1 N N N N N N -23.493 -2.792 -39.266 -0.753 -2.424 0.037  H4  A1IAY 26 
A1IAY H8  H10 H 0 1 N N N N N N -23.931 -5.654 -33.132 -5.290 -1.452 -0.849 H8  A1IAY 27 
A1IAY H11 H11 H 0 1 N N N N N N -27.269 1.657  -35.507 3.828  2.957  0.086  H11 A1IAY 28 
# 
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 
A1IAY N1  C1  SING N N 1  
A1IAY C2  C1  DOUB Y N 2  
A1IAY C2  C3  SING Y N 3  
A1IAY C1  C12 SING Y N 4  
A1IAY C3  C4  DOUB Y N 5  
A1IAY C12 C13 SING N N 6  
A1IAY C12 C11 DOUB Y N 7  
A1IAY O3  C13 DOUB N N 8  
A1IAY C4  C11 SING Y N 9  
A1IAY C4  C5  SING N N 10 
A1IAY C13 O2  SING N N 11 
A1IAY C6  C5  DOUB Y N 12 
A1IAY C6  C7  SING Y N 13 
A1IAY C5  C10 SING Y N 14 
A1IAY C7  C8  DOUB Y N 15 
A1IAY C10 C9  DOUB Y N 16 
A1IAY C8  C9  SING Y N 17 
A1IAY C9  O1  SING N N 18 
A1IAY N1  H2  SING N N 19 
A1IAY N1  H1  SING N N 20 
A1IAY C6  H5  SING N N 21 
A1IAY C7  H6  SING N N 22 
A1IAY C8  H7  SING N N 23 
A1IAY C10 H9  SING N N 24 
A1IAY C11 H10 SING N N 25 
A1IAY C2  H3  SING N N 26 
A1IAY C3  H4  SING N N 27 
A1IAY O1  H8  SING N N 28 
A1IAY O2  H11 SING N N 29 
# 
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 
A1IAY InChI            InChI                1.06  "InChI=1S/C13H11NO3/c14-12-5-4-9(7-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7,15H,14H2,(H,16,17)" 
A1IAY InChIKey         InChI                1.06  ZVZKDICKHCXFFL-UHFFFAOYSA-N                                                                  
A1IAY SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1C(O)=O)c2cccc(O)c2"                                                               
A1IAY SMILES           CACTVS               3.385 "Nc1ccc(cc1C(O)=O)c2cccc(O)c2"                                                               
A1IAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)c2ccc(c(c2)C(=O)O)N"                                                           
A1IAY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)c2ccc(c(c2)C(=O)O)N"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IAY 
_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)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 
A1IAY "Create component" 2024-05-09 PDBE 
A1IAY "Initial release"  2024-10-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAY 
_pdbx_chem_comp_synonyms.name         "2-amino-5-(3-hydroxyphenyl)benzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
