data_EN1 # _chem_comp.id EN1 _chem_comp.name "(2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 180.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EN1 _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 3IJJ _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 EN1 C1 C1 C 0 1 N N N 30.049 13.406 28.584 1.989 -0.801 0.298 C1 EN1 1 EN1 O1 O1 O 0 1 N N N 28.973 13.828 29.056 0.898 -1.197 0.661 O1 EN1 2 EN1 C2 C2 C 0 1 N N N 31.314 14.252 28.743 2.163 0.598 -0.104 C2 EN1 3 EN1 O2 O2 O 0 1 N N N 30.171 12.321 27.974 3.039 -1.647 0.270 O2 EN1 4 EN1 C3 C3 C 0 1 N N N 31.351 15.644 28.731 1.088 1.412 -0.206 C3 EN1 5 EN1 O3 O3 O 0 1 N N N 27.271 19.390 28.884 -4.079 -0.737 0.002 O3 EN1 6 EN1 C4 C4 C 0 1 Y N N 30.290 16.545 28.766 -0.269 0.848 -0.152 C4 EN1 7 EN1 O4 O4 O 0 1 N N N 32.487 13.582 28.894 3.407 1.078 -0.374 O4 EN1 8 EN1 C5 C5 C 0 1 Y N N 28.958 16.153 28.833 -1.258 1.472 0.616 C5 EN1 9 EN1 C6 C6 C 0 1 Y N N 27.944 17.103 28.878 -2.527 0.939 0.664 C6 EN1 10 EN1 C7 C7 C 0 1 Y N N 28.259 18.457 28.851 -2.826 -0.216 -0.049 C7 EN1 11 EN1 C8 C8 C 0 1 Y N N 29.586 18.860 28.779 -1.847 -0.840 -0.813 C8 EN1 12 EN1 C9 C9 C 0 1 Y N N 30.591 17.902 28.740 -0.576 -0.312 -0.872 C9 EN1 13 EN1 H3 H3 H 0 1 N N N 32.336 16.084 28.689 1.225 2.476 -0.328 H3 EN1 14 EN1 HO3 HO3 H 0 1 N N N 27.654 20.259 28.859 -4.674 -0.398 -0.681 HO3 EN1 15 EN1 HO4 HO4 H 0 1 N N N 33.199 14.205 28.983 3.422 2.010 -0.630 HO4 EN1 16 EN1 H5 H5 H 0 1 N N N 28.709 15.102 28.850 -1.027 2.369 1.171 H5 EN1 17 EN1 H6 H6 H 0 1 N N N 26.912 16.789 28.934 -3.292 1.420 1.256 H6 EN1 18 EN1 H8 H8 H 0 1 N N N 29.835 19.911 28.754 -2.084 -1.738 -1.364 H8 EN1 19 EN1 H9 H9 H 0 1 N N N 31.623 18.216 28.689 0.183 -0.795 -1.469 H9 EN1 20 EN1 H81 H81 H 0 1 N N N 29.328 11.884 27.932 2.828 -2.546 0.556 H81 EN1 21 # 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 EN1 C1 O1 DOUB N N 1 EN1 C1 C2 SING N N 2 EN1 C1 O2 SING N N 3 EN1 C2 C3 DOUB N E 4 EN1 C2 O4 SING N N 5 EN1 C3 C4 SING N N 6 EN1 C3 H3 SING N N 7 EN1 O3 C7 SING N N 8 EN1 O3 HO3 SING N N 9 EN1 C4 C5 DOUB Y N 10 EN1 C4 C9 SING Y N 11 EN1 O4 HO4 SING N N 12 EN1 C5 C6 SING Y N 13 EN1 C5 H5 SING N N 14 EN1 C6 C7 DOUB Y N 15 EN1 C6 H6 SING N N 16 EN1 C7 C8 SING Y N 17 EN1 C8 C9 DOUB Y N 18 EN1 C8 H8 SING N N 19 EN1 C9 H9 SING N N 20 EN1 O2 H81 SING N N 21 # 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 EN1 SMILES ACDLabs 11.02 "O=C(O)C(/O)=C\c1ccc(O)cc1" EN1 SMILES_CANONICAL CACTVS 3.352 "OC(=O)\C(O)=C/c1ccc(O)cc1" EN1 SMILES CACTVS 3.352 "OC(=O)C(O)=Cc1ccc(O)cc1" EN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/C=C(\C(=O)O)/O)O" EN1 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=C(C(=O)O)O)O" EN1 InChI InChI 1.03 "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5+" EN1 InChIKey InChI 1.03 GQYBCIHRWMPOOF-VMPITWQZSA-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 EN1 "SYSTEMATIC NAME" ACDLabs 11.02 "(2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid" EN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(E)-2-hydroxy-3-(4-hydroxyphenyl)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 EN1 "Create component" 2009-09-11 RCSB EN1 "Modify aromatic_flag" 2011-06-04 RCSB EN1 "Modify descriptor" 2011-06-04 RCSB #