data_PHB # _chem_comp.id PHB _chem_comp.name "P-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 2011-08-22 _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 PHB _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 1DOC _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 PHB "C1'" "C1'" C 0 1 N N N 17.289 97.006 45.450 2.109 -0.065 0.006 "C1'" PHB 1 PHB "O1'" "O1'" O 0 1 N N N 18.175 97.703 45.928 2.694 -1.129 0.010 "O1'" PHB 2 PHB "O2'" "O2'" O 0 1 N Y N 16.285 97.616 45.098 2.806 1.088 0.004 "O2'" PHB 3 PHB C1 C1 C 0 1 Y N N 17.367 95.593 45.414 0.634 -0.034 -0.002 C1 PHB 4 PHB C2 C2 C 0 1 Y N N 18.419 94.892 46.042 -0.091 -1.229 -0.006 C2 PHB 5 PHB C3 C3 C 0 1 Y N N 18.443 93.506 46.064 -1.468 -1.197 -0.014 C3 PHB 6 PHB C4 C4 C 0 1 Y N N 17.396 92.806 45.436 -2.136 0.022 -0.019 C4 PHB 7 PHB C5 C5 C 0 1 Y N N 16.337 93.461 44.804 -1.418 1.213 -0.015 C5 PHB 8 PHB C6 C6 C 0 1 Y N N 16.351 94.850 44.813 -0.042 1.189 -0.001 C6 PHB 9 PHB O4 O4 O 0 1 N N N 17.417 91.435 45.384 -3.493 0.050 -0.027 O4 PHB 10 PHB "HO2'" "HO2'" H 0 0 N Y N 16.399 98.543 45.273 3.771 1.018 0.006 "HO2'" PHB 11 PHB H2 H2 H 0 1 N N N 19.218 95.445 46.513 0.427 -2.177 -0.003 H2 PHB 12 PHB H3 H3 H 0 1 N N N 19.247 92.975 46.552 -2.029 -2.119 -0.017 H3 PHB 13 PHB H5 H5 H 0 1 N N N 15.540 92.910 44.328 -1.941 2.158 -0.020 H5 PHB 14 PHB H6 H6 H 0 1 N N N 15.540 95.378 44.334 0.515 2.115 0.007 H6 PHB 15 PHB HO4 HO4 H 0 1 N N N 16.643 91.123 44.930 -3.891 0.059 0.854 HO4 PHB 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 PHB "C1'" "O1'" DOUB N N 1 PHB "C1'" "O2'" SING N N 2 PHB "C1'" C1 SING N N 3 PHB "O2'" "HO2'" SING N N 4 PHB C1 C2 SING Y N 5 PHB C1 C6 DOUB Y N 6 PHB C2 C3 DOUB Y N 7 PHB C2 H2 SING N N 8 PHB C3 C4 SING Y N 9 PHB C3 H3 SING N N 10 PHB C4 C5 DOUB Y N 11 PHB C4 O4 SING N N 12 PHB C5 C6 SING Y N 13 PHB C5 H5 SING N N 14 PHB C6 H6 SING N N 15 PHB O4 HO4 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 PHB SMILES ACDLabs 12.01 "O=C(O)c1ccc(O)cc1" PHB InChI InChI 1.03 "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" PHB InChIKey InChI 1.03 FJKROLUGYXJWQN-UHFFFAOYSA-N PHB SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(O)cc1" PHB SMILES CACTVS 3.370 "OC(=O)c1ccc(O)cc1" PHB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C(=O)O)O" PHB SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C(=O)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 PHB "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxybenzoic acid" PHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-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 PHB "Create component" 1999-07-08 RCSB PHB "Modify descriptor" 2011-06-04 RCSB PHB "Modify leaving atom flag" 2011-08-22 RCSB #