data_FER # _chem_comp.id FER _chem_comp.name "3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FERULIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 194.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FER _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 7ATJ _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 FER C4 C4 C 0 1 Y N N 2.233 3.236 5.224 -1.039 0.012 2.493 C4 FER 1 FER C5 C5 C 0 1 Y N N 3.315 2.959 4.400 -1.919 0.019 1.418 C5 FER 2 FER C6 C6 C 0 1 Y N N 3.149 2.568 3.099 -1.437 0.013 0.128 C6 FER 3 FER C3 C3 C 0 1 Y N N 0.944 3.110 4.681 0.337 0.009 2.271 C3 FER 4 FER C2 C2 C 0 1 Y N N 0.770 2.713 3.346 0.829 0.004 0.981 C2 FER 5 FER C1 C1 C 0 1 Y N N 1.873 2.431 2.520 -0.056 0.006 -0.101 C1 FER 6 FER C10 C10 C 0 1 N N N -1.323 3.835 5.091 2.517 -0.001 2.784 C10 FER 7 FER C7 C7 C 0 1 N N N 1.757 2.018 1.142 0.461 -0.000 -1.477 C7 FER 8 FER C8 C8 C 0 1 N N N 0.649 1.848 0.476 -0.396 0.001 -2.521 C8 FER 9 FER C9 C9 C 0 1 N N N 0.596 1.421 -0.949 0.103 -0.004 -3.848 C9 FER 10 FER O1 O1 O 0 1 N N N -0.545 1.286 -1.503 1.303 -0.012 -4.046 O1 FER 11 FER O2 O2 O 0 1 N N N 1.734 1.211 -1.537 -0.752 -0.003 -4.891 O2 FER 12 FER O4 O4 O 0 1 N N N 2.444 3.623 6.526 -1.521 0.017 3.762 O4 FER 13 FER O3 O3 O 0 1 N N N -0.039 3.417 5.594 1.195 0.007 3.326 O3 FER 14 FER H5 H5 H 0 1 N N N 4.341 3.052 4.792 -2.984 0.025 1.595 H5 FER 15 FER H6 H6 H 0 1 N N N 4.057 2.360 2.508 -2.123 0.015 -0.704 H6 FER 16 FER H2 H2 H 0 1 N N N -0.251 2.621 2.939 1.895 -0.001 0.809 H2 FER 17 FER H101 1H10 H 0 0 N N N -2.119 4.083 5.830 3.243 -0.003 3.596 H101 FER 18 FER H102 2H10 H 0 0 N N N -1.181 4.699 4.401 2.653 -0.893 2.173 H102 FER 19 FER H103 3H10 H 0 0 N N N -1.708 3.062 4.385 2.663 0.886 2.168 H103 FER 20 FER H7 H7 H 0 1 N N N 2.635 1.802 0.511 1.526 -0.006 -1.653 H7 FER 21 FER H8 H8 H 0 1 N N N -0.229 2.062 1.107 -1.461 0.007 -2.345 H8 FER 22 FER HO2 HO2 H 0 1 N N N 1.700 0.938 -2.446 -0.214 -0.008 -5.694 HO2 FER 23 FER HO4 HO4 H 0 1 N N N 1.703 3.812 7.090 -1.628 -0.906 4.025 HO4 FER 24 # # 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 FER C4 C5 DOUB Y N 1 FER C4 C3 SING Y N 2 FER C4 O4 SING N N 3 FER C5 C6 SING Y N 4 FER C5 H5 SING N N 5 FER C6 C1 DOUB Y N 6 FER C6 H6 SING N N 7 FER C3 C2 DOUB Y N 8 FER C3 O3 SING N N 9 FER C2 C1 SING Y N 10 FER C2 H2 SING N N 11 FER C1 C7 SING N N 12 FER C10 O3 SING N N 13 FER C10 H101 SING N N 14 FER C10 H102 SING N N 15 FER C10 H103 SING N N 16 FER C7 C8 DOUB N E 17 FER C7 H7 SING N N 18 FER C8 C9 SING N N 19 FER C8 H8 SING N N 20 FER C9 O1 DOUB N N 21 FER C9 O2 SING N N 22 FER O2 HO2 SING N N 23 FER O4 HO4 SING N N 24 # # 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 FER SMILES ACDLabs 10.04 "O=C(O)\C=C\c1cc(OC)c(O)cc1" FER SMILES_CANONICAL CACTVS 3.341 "COc1cc(\C=C\C(O)=O)ccc1O" FER SMILES CACTVS 3.341 "COc1cc(C=CC(O)=O)ccc1O" FER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)\C=C\C(=O)O" FER SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)C=CC(=O)O" FER InChI InChI 1.03 "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" FER InChIKey InChI 1.03 KSEBMYQBYZTDHS-HWKANZROSA-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 FER "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" FER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic 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 FER "Create component" 1999-07-08 RCSB FER "Modify descriptor" 2011-06-04 RCSB FER "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FER _pdbx_chem_comp_synonyms.name "FERULIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##