data_4A3
# 
_chem_comp.id                                    4A3 
_chem_comp.name                                  "4-AMINO-3-HYDROXYBENZOIC 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     4A3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2HDR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
4A3 C3   C3   C 0 1 Y N N 73.744 -13.003 47.198 0.972  1.626  -0.006 C3   4A3 1  
4A3 C5   C5   C 0 1 Y N N 74.457 -10.689 47.150 -0.872 0.085  0.003  C5   4A3 2  
4A3 C8   C8   C 0 1 N N N 75.290 -9.549  47.676 -2.325 -0.162 0.001  C8   4A3 3  
4A3 O9   O9   O 0 1 N N N 71.972 -11.210 44.535 2.254  -1.797 0.029  O9   4A3 4  
4A3 C2   C2   C 0 1 Y N N 72.876 -12.764 46.130 1.862  0.557  0.008  C2   4A3 5  
4A3 C4   C4   C 0 1 Y N N 74.534 -11.968 47.711 -0.385 1.396  -0.009 C4   4A3 6  
4A3 C6   C6   C 0 1 Y N N 73.588 -10.458 46.082 0.022  -0.990 0.017  C6   4A3 7  
4A3 C7   C7   C 0 1 Y N N 72.804 -11.485 45.577 1.382  -0.754 0.014  C7   4A3 8  
4A3 O10  O10  O 0 1 N N N 75.175 -8.425  47.134 -2.747 -1.302 0.011  O10  4A3 9  
4A3 O11  O11  O 0 1 N N N 76.079 -9.726  48.633 -3.185 0.875  -0.013 O11  4A3 10 
4A3 N1   N1   N 0 1 N N N 72.121 -13.782 45.643 3.234  0.795  0.011  N1   4A3 11 
4A3 H3   H3   H 0 1 N N N 73.806 -13.991 47.630 1.347  2.639  -0.015 H3   4A3 12 
4A3 HO9  HO9  H 0 1 N N N 71.078 -11.146 44.851 2.433  -2.024 -0.894 HO9  4A3 13 
4A3 H4   H4   H 0 1 N N N 75.202 -12.156 48.539 -1.074 2.228  -0.021 H4   4A3 14 
4A3 H6   H6   H 0 1 N N N 73.526 -9.472  45.646 -0.351 -2.004 0.027  H6   4A3 15 
4A3 HO11 HO11 H 0 0 N N N 76.522 -8.910  48.834 -4.139 0.712  -0.015 HO11 4A3 16 
4A3 HN11 1HN1 H 0 0 N N N 72.614 -14.645 45.753 3.568  1.706  0.002  HN11 4A3 17 
4A3 HN12 2HN1 H 0 0 N N N 71.935 -13.625 44.673 3.855  0.050  0.025  HN12 4A3 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 
4A3 C3  C2   DOUB Y N 1  
4A3 C3  C4   SING Y N 2  
4A3 C3  H3   SING N N 3  
4A3 C5  C8   SING N N 4  
4A3 C5  C4   DOUB Y N 5  
4A3 C5  C6   SING Y N 6  
4A3 C8  O10  DOUB N N 7  
4A3 C8  O11  SING N N 8  
4A3 O9  C7   SING N N 9  
4A3 O9  HO9  SING N N 10 
4A3 C2  C7   SING Y N 11 
4A3 C2  N1   SING N N 12 
4A3 C4  H4   SING N N 13 
4A3 C6  C7   DOUB Y N 14 
4A3 C6  H6   SING N N 15 
4A3 O11 HO11 SING N N 16 
4A3 N1  HN11 SING N N 17 
4A3 N1  HN12 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 
4A3 SMILES           ACDLabs              10.04 O=C(O)c1cc(O)c(N)cc1                                                    
4A3 InChI            InChI                1.02b InChI=1/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)/f/h10H 
4A3 InChIKey         InChI                1.02b NFPYJDZQOKCYIE-KZFATGLACF                                               
4A3 SMILES_CANONICAL CACTVS               3.341 Nc1ccc(cc1O)C(O)=O                                                      
4A3 SMILES           CACTVS               3.341 Nc1ccc(cc1O)C(O)=O                                                      
4A3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)O)N                                                    
4A3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)O)N                                                    
# 
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 
4A3 "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-3-hydroxybenzoic acid"  
4A3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-3-hydroxy-benzoic acid" 
# 
