data_3HB # _chem_comp.id 3HB _chem_comp.name "3-HYDROXYBENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-06 _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 138.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HB _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 3PCB _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 3HB "C1'" "C1'" C 0 1 N N N -24.482 -26.213 18.854 1.944 -0.320 0.002 "C1'" 3HB 1 3HB "O1'" "O1'" O 0 1 N N N -24.184 -25.040 19.215 2.220 -1.502 -0.005 "O1'" 3HB 2 3HB "O2'" "O2'" O 0 1 N Y N -24.506 -26.486 17.623 2.926 0.602 0.009 "O2'" 3HB 3 3HB C1 C1 C 0 1 Y N N -24.745 -27.299 19.920 0.530 0.108 -0.002 C1 3HB 4 3HB C2 C2 C 0 1 Y N N -24.699 -26.949 21.272 -0.490 -0.845 -0.015 C2 3HB 5 3HB C3 C3 C 0 1 Y N N -24.942 -27.907 22.257 -1.813 -0.437 -0.020 C3 3HB 6 3HB C4 C4 C 0 1 Y N N -25.224 -29.221 21.896 -2.123 0.917 -0.011 C4 3HB 7 3HB C5 C5 C 0 1 Y N N -25.243 -29.590 20.559 -1.114 1.862 0.001 C5 3HB 8 3HB C6 C6 C 0 1 Y N N -24.998 -28.627 19.565 0.208 1.467 0.012 C6 3HB 9 3HB O3 O3 O 0 1 N N N -24.936 -27.496 23.572 -2.809 -1.361 -0.032 O3 3HB 10 3HB "HO2'" "HO2'" H 0 0 N Y N -24.280 -25.711 17.122 3.836 0.274 0.008 "HO2'" 3HB 11 3HB H2 H2 H 0 1 N N N -24.474 -25.932 21.556 -0.248 -1.897 -0.023 H2 3HB 12 3HB H4 H4 H 0 1 N N N -25.429 -29.956 22.660 -3.155 1.233 -0.015 H4 3HB 13 3HB H5 H5 H 0 1 N N N -25.445 -30.614 20.283 -1.361 2.914 0.007 H5 3HB 14 3HB H6 H6 H 0 1 N N N -25.005 -28.914 18.524 0.994 2.207 0.027 H6 3HB 15 3HB HO3 HO3 H 0 1 N N N -25.113 -28.239 24.137 -3.103 -1.635 0.847 HO3 3HB 16 # 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 3HB "C1'" "O1'" DOUB N N 1 3HB "C1'" "O2'" SING N N 2 3HB "C1'" C1 SING N N 3 3HB "O2'" "HO2'" SING N N 4 3HB C1 C2 SING Y N 5 3HB C1 C6 DOUB Y N 6 3HB C2 C3 DOUB Y N 7 3HB C2 H2 SING N N 8 3HB C3 C4 SING Y N 9 3HB C3 O3 SING N N 10 3HB C4 C5 DOUB Y N 11 3HB C4 H4 SING N N 12 3HB C5 C6 SING Y N 13 3HB C5 H5 SING N N 14 3HB C6 H6 SING N N 15 3HB O3 HO3 SING N N 16 # 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 3HB SMILES ACDLabs 12.01 "O=C(O)c1cc(O)ccc1" 3HB InChI InChI 1.03 "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)" 3HB InChIKey InChI 1.03 IJFXRHURBJZNAO-UHFFFAOYSA-N 3HB SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cccc(O)c1" 3HB SMILES CACTVS 3.370 "OC(=O)c1cccc(O)c1" 3HB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)O)C(=O)O" 3HB SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)O)C(=O)O" # 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 3HB "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxybenzoic acid" 3HB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-oxidanylbenzoic 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 3HB "Create component" 1999-07-08 RCSB 3HB "Modify descriptor" 2011-06-04 RCSB 3HB "Modify leaving atom flag" 2011-06-06 RCSB #