data_3HA # _chem_comp.id 3HA _chem_comp.name "3-HYDROXYANTHRANILIC 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 "2-AMINO-3-HYDROXYBENZOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 3HA _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 1U1W _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 3HA O8 O8 O 0 1 N N N 16.971 10.870 3.254 -0.769 0.103 -2.955 O8 3HA 1 3HA C7 C7 C 0 1 N N N 16.023 10.060 3.156 0.131 -0.002 -1.958 C7 3HA 2 3HA O9 O9 O 0 1 N N N 16.159 9.003 2.427 1.315 -0.094 -2.216 O9 3HA 3 3HA C2 C2 C 0 1 Y N N 14.721 10.342 3.837 -0.319 -0.007 -0.556 C2 3HA 4 3HA C1 C1 C 0 1 Y N N 13.722 9.337 3.758 -1.686 -0.026 -0.257 C1 3HA 5 3HA C6 C6 C 0 1 Y N N 12.472 9.546 4.367 -2.103 -0.030 1.054 C6 3HA 6 3HA C5 C5 C 0 1 Y N N 12.159 10.751 5.020 -1.176 -0.021 2.086 C5 3HA 7 3HA C4 C4 C 0 1 Y N N 13.194 11.725 5.058 0.177 -0.009 1.808 C4 3HA 8 3HA O11 O11 O 0 1 N N N 12.943 12.952 5.678 1.080 -0.000 2.826 O11 3HA 9 3HA C3 C3 C 0 1 Y N N 14.471 11.556 4.492 0.618 -0.004 0.485 C3 3HA 10 3HA N10 N10 N 0 1 N N N 15.368 12.557 4.644 1.979 0.008 0.201 N10 3HA 11 3HA HO8 HO8 H 0 1 N N N 16.871 11.648 3.790 -0.473 0.106 -3.876 HO8 3HA 12 3HA H1 H1 H 0 1 N N N 13.917 8.393 3.223 -2.413 -0.033 -1.055 H1 3HA 13 3HA H6 H6 H 0 1 N N N 11.717 8.743 4.332 -3.159 -0.040 1.282 H6 3HA 14 3HA H5 H5 H 0 1 N N N 11.168 10.921 5.472 -1.515 -0.025 3.111 H5 3HA 15 3HA H11 H11 H 0 1 N N N 13.635 13.603 5.703 1.257 0.926 3.035 H11 3HA 16 3HA H101 1H10 H 0 0 N N N 15.706 12.792 3.711 2.624 0.099 0.921 H101 3HA 17 3HA H102 2H10 H 0 0 N N N 15.186 13.440 5.121 2.284 -0.076 -0.714 H102 3HA 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 3HA O8 C7 SING N N 1 3HA O8 HO8 SING N N 2 3HA C7 O9 DOUB N N 3 3HA C7 C2 SING N N 4 3HA C2 C1 SING Y N 5 3HA C2 C3 DOUB Y N 6 3HA C1 C6 DOUB Y N 7 3HA C1 H1 SING N N 8 3HA C6 C5 SING Y N 9 3HA C6 H6 SING N N 10 3HA C5 C4 DOUB Y N 11 3HA C5 H5 SING N N 12 3HA C4 O11 SING N N 13 3HA C4 C3 SING Y N 14 3HA O11 H11 SING N N 15 3HA C3 N10 SING N N 16 3HA N10 H101 SING N N 17 3HA N10 H102 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 3HA SMILES ACDLabs 10.04 "O=C(O)c1cccc(O)c1N" 3HA SMILES_CANONICAL CACTVS 3.341 "Nc1c(O)cccc1C(O)=O" 3HA SMILES CACTVS 3.341 "Nc1c(O)cccc1C(O)=O" 3HA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)N)C(=O)O" 3HA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)N)C(=O)O" 3HA InChI InChI 1.03 "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" 3HA InChIKey InChI 1.03 WJXSWCUQABXPFS-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 3HA "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-3-hydroxybenzoic acid" 3HA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-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 3HA "Create component" 2004-08-16 RCSB 3HA "Modify descriptor" 2011-06-04 RCSB 3HA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3HA _pdbx_chem_comp_synonyms.name "2-AMINO-3-HYDROXYBENZOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##