data_4HP # _chem_comp.id 4HP _chem_comp.name 4-HYDROXYPHENYLACETATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 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 2023-11-03 _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 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HP _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 3PCG _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4HP C8 C8 C 0 1 N N N Y N Y -40.451 -15.496 13.783 0.000 0.201 2.510 C8 4HP 1 4HP O1 O1 O 0 1 N N N Y N Y -39.931 -16.621 13.664 0.004 1.300 2.007 O1 4HP 2 4HP O2 O2 O 0 1 N Y N Y N Y -41.433 -15.246 14.553 0.000 0.073 3.846 O2 4HP 3 4HP C7 C7 C 0 1 N N N N N N -39.993 -14.318 12.896 -0.003 -1.026 1.636 C7 4HP 4 4HP C1 C1 C 0 1 Y N N N N N -40.613 -14.382 11.502 -0.002 -0.612 0.187 C1 4HP 5 4HP C2 C2 C 0 1 Y N N N N N -40.000 -15.091 10.456 1.196 -0.426 -0.476 C2 4HP 6 4HP C3 C3 C 0 1 Y N N N N N -40.571 -15.120 9.186 1.200 -0.046 -1.804 C3 4HP 7 4HP C4 C4 C 0 1 Y N N N N N -41.787 -14.474 8.974 0.000 0.149 -2.472 C4 4HP 8 4HP C5 C5 C 0 1 Y N N N N N -42.460 -13.825 10.012 -1.200 -0.038 -1.804 C5 4HP 9 4HP C6 C6 C 0 1 Y N N N N N -41.846 -13.747 11.279 -1.199 -0.423 -0.477 C6 4HP 10 4HP O4 O4 O 0 1 N N N N N N -42.439 -14.544 7.749 0.002 0.522 -3.778 O4 4HP 11 4HP HO2 HO2 H 0 1 N Y N Y N Y -41.829 -14.387 14.643 0.002 0.861 4.406 HO2 4HP 12 4HP H71 1H7 H 0 1 N N N N N N -40.197 -13.337 13.386 0.884 -1.623 1.844 H71 4HP 13 4HP H72 2H7 H 0 1 N N N N N N -38.880 -14.258 12.843 -0.895 -1.617 1.844 H72 4HP 14 4HP H2 H2 H 0 1 N N N N N N -39.056 -15.633 10.634 2.130 -0.578 0.044 H2 4HP 15 4HP H3 H3 H 0 1 N N N N N N -40.066 -15.647 8.359 2.137 0.099 -2.321 H3 4HP 16 4HP H5 H5 H 0 1 N N N N N N -43.455 -13.383 9.834 -2.136 0.113 -2.322 H5 4HP 17 4HP H6 H6 H 0 1 N N N N N N -42.331 -13.188 12.097 -2.134 -0.570 0.042 H6 4HP 18 4HP HO4 HO4 H 0 1 N N N N N N -43.268 -14.103 7.604 -0.000 -0.290 -4.302 HO4 4HP 19 # 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 4HP C8 O1 DOUB N N 1 4HP C8 O2 SING N N 2 4HP C8 C7 SING N N 3 4HP O2 HO2 SING N N 4 4HP C7 C1 SING N N 5 4HP C7 H71 SING N N 6 4HP C7 H72 SING N N 7 4HP C1 C2 SING Y N 8 4HP C1 C6 DOUB Y N 9 4HP C2 C3 DOUB Y N 10 4HP C2 H2 SING N N 11 4HP C3 C4 SING Y N 12 4HP C3 H3 SING N N 13 4HP C4 C5 DOUB Y N 14 4HP C4 O4 SING N N 15 4HP C5 C6 SING Y N 16 4HP C5 H5 SING N N 17 4HP C6 H6 SING N N 18 4HP O4 HO4 SING N N 19 # 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 4HP SMILES ACDLabs 10.04 "O=C(O)Cc1ccc(O)cc1" 4HP SMILES_CANONICAL CACTVS 3.341 "OC(=O)Cc1ccc(O)cc1" 4HP SMILES CACTVS 3.341 "OC(=O)Cc1ccc(O)cc1" 4HP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(=O)O)O" 4HP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(=O)O)O" 4HP InChI InChI 1.03 "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" 4HP InChIKey InChI 1.03 XQXPVVBIMDBYFF-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 4HP "SYSTEMATIC NAME" ACDLabs 10.04 "(4-hydroxyphenyl)acetic acid" 4HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxyphenyl)ethanoic 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 4HP "Create component" 1999-07-08 RCSB 4HP "Modify descriptor" 2011-06-04 RCSB 4HP "Modify backbone" 2023-11-03 PDBE #