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 2011-06-04 _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 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 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" 4A3 InChI InChI 1.03 "InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)" 4A3 InChIKey InChI 1.03 NFPYJDZQOKCYIE-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4A3 "Create component" 2006-06-21 RCSB 4A3 "Modify descriptor" 2011-06-04 RCSB #