data_E4B # _chem_comp.id E4B _chem_comp.name "ethyl 4-hydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Ethyl p-hydroxybenzoate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 166.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4B _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 3VPK _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 E4B C1 C1 C 0 1 N N N 33.295 1.444 26.058 4.415 1.253 0.005 C1 E4B 1 E4B C6 C6 C 0 1 N N N 31.860 1.015 26.428 3.539 -0.001 0.007 C6 E4B 2 E4B O1 O1 O 0 1 N N N 30.933 2.116 26.442 2.140 0.386 0.000 O1 E4B 3 E4B C7 C7 C 0 1 N N N 30.839 2.693 27.680 1.230 -0.609 0.001 C7 E4B 4 E4B O2 O2 O 0 1 N N N 31.785 3.232 28.261 1.597 -1.767 0.007 O2 E4B 5 E4B C9 C9 C 0 1 Y N N 29.573 2.701 28.267 -0.210 -0.291 -0.005 C9 E4B 6 E4B C4 C4 C 0 1 Y N N 29.220 1.724 29.203 -1.155 -1.321 -0.005 C4 E4B 7 E4B C2 C2 C 0 1 Y N N 27.959 1.759 29.797 -2.498 -1.020 -0.011 C2 E4B 8 E4B C8 C8 C 0 1 Y N N 27.060 2.773 29.459 -2.915 0.306 -0.017 C8 E4B 9 E4B O3 O3 O 0 1 N N N 25.829 2.808 30.030 -4.241 0.599 -0.023 O3 E4B 10 E4B C3 C3 C 0 1 Y N N 27.411 3.755 28.531 -1.979 1.333 -0.018 C3 E4B 11 E4B C5 C5 C 0 1 Y N N 28.672 3.718 27.938 -0.634 1.041 -0.006 C5 E4B 12 E4B H1 H1 H 0 1 N N N 33.954 0.564 26.064 4.205 1.842 -0.888 H1 E4B 13 E4B H2 H2 H 0 1 N N N 33.295 1.896 25.055 4.198 1.849 0.892 H2 E4B 14 E4B H3 H3 H 0 1 N N N 33.658 2.179 26.791 5.465 0.963 0.010 H3 E4B 15 E4B H4 H4 H 0 1 N N N 31.514 0.274 25.692 3.756 -0.597 -0.880 H4 E4B 16 E4B H5 H5 H 0 1 N N N 31.877 0.558 27.428 3.749 -0.590 0.900 H5 E4B 17 E4B H6 H6 H 0 1 N N N 29.921 0.945 29.465 -0.832 -2.352 0.000 H6 E4B 18 E4B H7 H7 H 0 1 N N N 27.678 1.004 30.516 -3.229 -1.815 -0.010 H7 E4B 19 E4B H8 H8 H 0 1 N N N 25.739 2.081 30.635 -4.628 0.687 0.858 H8 E4B 20 E4B H9 H9 H 0 1 N N N 26.711 4.537 28.275 -2.307 2.362 -0.023 H9 E4B 21 E4B H10 H10 H 0 1 N N N 28.954 4.477 27.223 0.093 1.840 -0.002 H10 E4B 22 # # 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 E4B C1 C6 SING N N 1 E4B C6 O1 SING N N 2 E4B O1 C7 SING N N 3 E4B C7 O2 DOUB N N 4 E4B C7 C9 SING N N 5 E4B C5 C9 DOUB Y N 6 E4B C5 C3 SING Y N 7 E4B C9 C4 SING Y N 8 E4B C3 C8 DOUB Y N 9 E4B C4 C2 DOUB Y N 10 E4B C8 C2 SING Y N 11 E4B C8 O3 SING N N 12 E4B C1 H1 SING N N 13 E4B C1 H2 SING N N 14 E4B C1 H3 SING N N 15 E4B C6 H4 SING N N 16 E4B C6 H5 SING N N 17 E4B C4 H6 SING N N 18 E4B C2 H7 SING N N 19 E4B O3 H8 SING N N 20 E4B C3 H9 SING N N 21 E4B C5 H10 SING N N 22 # # 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 E4B SMILES ACDLabs 12.01 "O=C(OCC)c1ccc(O)cc1" E4B InChI InChI 1.03 "InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3" E4B InChIKey InChI 1.03 NUVBSKCKDOMJSU-UHFFFAOYSA-N E4B SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)c1ccc(O)cc1" E4B SMILES CACTVS 3.370 "CCOC(=O)c1ccc(O)cc1" E4B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(cc1)O" E4B SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(cc1)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 E4B "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 4-hydroxybenzoate" E4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 4-oxidanylbenzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E4B "Create component" 2012-05-11 PDBJ E4B "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E4B _pdbx_chem_comp_synonyms.name "Ethyl p-hydroxybenzoate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##