data_E35 # _chem_comp.id E35 _chem_comp.name "ethyl 3,5-dihydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-13 _chem_comp.pdbx_modified_date 2013-05-17 _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 182.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E35 _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 4J0J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 E35 C01 C01 C 0 1 N N N 13.797 96.333 72.478 4.626 0.964 0.008 C01 E35 1 E35 C02 C02 C 0 1 N N N 14.903 96.727 73.397 3.674 -0.233 0.007 C02 E35 2 E35 O03 O03 O 0 1 N N N 16.087 96.026 73.311 2.301 0.240 -0.001 O03 E35 3 E35 C04 C04 C 0 1 N N N 17.086 96.456 72.467 1.332 -0.695 -0.002 C04 E35 4 E35 O05 O05 O 0 1 N N N 17.970 97.217 72.839 1.625 -1.874 0.003 O05 E35 5 E35 C06 C06 C 0 1 Y N N 17.269 95.727 71.194 -0.089 -0.287 -0.010 C06 E35 6 E35 C07 C07 C 0 1 Y N N 16.452 94.648 70.926 -1.095 -1.255 -0.012 C07 E35 7 E35 C08 C08 C 0 1 Y N N 16.604 93.957 69.743 -2.424 -0.868 -0.019 C08 E35 8 E35 O09 O09 O 0 1 N N N 15.784 92.887 69.494 -3.405 -1.809 -0.020 O09 E35 9 E35 C10 C10 C 0 1 Y N N 17.574 94.346 68.830 -2.757 0.479 -0.024 C10 E35 10 E35 C11 C11 C 0 1 Y N N 18.394 95.435 69.107 -1.760 1.444 -0.022 C11 E35 11 E35 O12 O12 O 0 1 N N N 19.363 95.836 68.214 -2.092 2.762 -0.027 O12 E35 12 E35 C13 C13 C 0 1 Y N N 18.240 96.126 70.294 -0.428 1.067 -0.010 C13 E35 13 E35 H1 H1 H 0 1 N N N 12.922 96.975 72.660 4.454 1.566 -0.885 H1 E35 14 E35 H2 H2 H 0 1 N N N 14.127 96.450 71.435 4.446 1.571 0.895 H2 E35 15 E35 H3 H3 H 0 1 N N N 13.525 95.283 72.661 5.656 0.609 0.014 H3 E35 16 E35 H4 H4 H 0 1 N N N 15.132 97.785 73.201 3.854 -0.840 -0.880 H4 E35 17 E35 H5 H5 H 0 1 N N N 14.530 96.617 74.426 3.845 -0.835 0.900 H5 E35 18 E35 H6 H6 H 0 1 N N N 15.698 94.347 71.638 -0.836 -2.303 -0.008 H6 E35 19 E35 H7 H7 H 0 1 N N N 15.187 92.769 70.223 -3.692 -2.078 0.863 H7 E35 20 E35 H8 H8 H 0 1 N N N 17.692 93.803 67.904 -3.795 0.777 -0.033 H8 E35 21 E35 H9 H9 H 0 1 N N N 19.824 96.589 68.564 -2.192 3.146 0.855 H9 E35 22 E35 H10 H10 H 0 1 N N N 18.874 96.972 70.517 0.347 1.819 -0.009 H10 E35 23 # 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 E35 O12 C11 SING N N 1 E35 C10 C11 DOUB Y N 2 E35 C10 C08 SING Y N 3 E35 C11 C13 SING Y N 4 E35 O09 C08 SING N N 5 E35 C08 C07 DOUB Y N 6 E35 C13 C06 DOUB Y N 7 E35 C07 C06 SING Y N 8 E35 C06 C04 SING N N 9 E35 C04 O05 DOUB N N 10 E35 C04 O03 SING N N 11 E35 C01 C02 SING N N 12 E35 O03 C02 SING N N 13 E35 C01 H1 SING N N 14 E35 C01 H2 SING N N 15 E35 C01 H3 SING N N 16 E35 C02 H4 SING N N 17 E35 C02 H5 SING N N 18 E35 C07 H6 SING N N 19 E35 O09 H7 SING N N 20 E35 C10 H8 SING N N 21 E35 O12 H9 SING N N 22 E35 C13 H10 SING N N 23 # 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 E35 SMILES ACDLabs 12.01 "O=C(OCC)c1cc(O)cc(O)c1" E35 InChI InChI 1.03 "InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3" E35 InChIKey InChI 1.03 APHYVLPIZUVDTK-UHFFFAOYSA-N E35 SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)c1cc(O)cc(O)c1" E35 SMILES CACTVS 3.370 "CCOC(=O)c1cc(O)cc(O)c1" E35 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cc(cc(c1)O)O" E35 SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cc(cc(c1)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 E35 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 3,5-dihydroxybenzoate" E35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 3,5-bis(oxidanyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E35 "Create component" 2013-02-13 PDBJ E35 "Initial release" 2013-05-22 RCSB #