data_81J # _chem_comp.id 81J _chem_comp.name "4-ethoxybenzoic acid" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-14 _chem_comp.pdbx_modified_date 2018-06-08 _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 81J _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 5U6T _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 81J C10 C1 C 0 1 N N N 4.641 5.622 17.056 -2.957 -0.116 0.002 C10 81J 1 81J C01 C2 C 0 1 N N N 4.002 -1.880 19.395 4.883 -0.279 0.000 C01 81J 2 81J C02 C3 C 0 1 N N N 3.607 -0.561 18.768 3.400 -0.654 0.000 C02 81J 3 81J O03 O1 O 0 1 N N N 4.641 0.349 19.123 2.607 0.535 0.000 O03 81J 4 81J C04 C4 C 0 1 Y N N 4.615 1.644 18.592 1.260 0.377 0.001 C04 81J 5 81J C05 C5 C 0 1 Y N N 5.533 2.580 19.065 0.431 1.493 0.001 C05 81J 6 81J C06 C6 C 0 1 Y N N 5.520 3.863 18.575 -0.937 1.338 0.001 C06 81J 7 81J C07 C7 C 0 1 Y N N 4.614 4.208 17.585 -1.492 0.055 0.001 C07 81J 8 81J C08 C8 C 0 1 Y N N 3.704 3.271 17.094 -0.656 -1.065 0.001 C08 81J 9 81J C09 C9 C 0 1 Y N N 3.723 1.977 17.600 0.711 -0.900 -0.005 C09 81J 10 81J O11 O2 O 0 1 N N N 3.697 6.026 16.313 -3.683 0.858 -0.003 O11 81J 11 81J O12 O3 O 0 1 N N N 5.615 6.362 17.370 -3.491 -1.354 0.002 O12 81J 12 81J H012 H1 H 0 0 N N N 3.242 -2.640 19.161 5.109 0.308 -0.890 H012 81J 13 81J H011 H2 H 0 0 N N N 4.975 -2.199 18.994 5.109 0.308 0.890 H011 81J 14 81J H013 H3 H 0 0 N N N 4.076 -1.760 20.486 5.487 -1.186 0.000 H013 81J 15 81J H022 H4 H 0 0 N N N 2.640 -0.220 19.166 3.174 -1.242 -0.890 H022 81J 16 81J H021 H5 H 0 0 N N N 3.539 -0.659 17.675 3.174 -1.242 0.890 H021 81J 17 81J H051 H6 H 0 0 N N N 6.255 2.296 19.817 0.861 2.484 0.001 H051 81J 18 81J H061 H7 H 0 0 N N N 6.212 4.598 18.959 -1.580 2.206 0.002 H061 81J 19 81J H081 H8 H 0 0 N N N 2.993 3.548 16.330 -1.081 -2.057 0.001 H081 81J 20 81J H091 H9 H 0 0 N N N 3.039 1.235 17.215 1.359 -1.765 -0.005 H091 81J 21 81J H1 H10 H 0 1 N N N 5.507 7.216 16.969 -4.456 -1.416 0.002 H1 81J 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 81J O11 C10 DOUB N N 1 81J C10 O12 SING N N 2 81J C10 C07 SING N N 3 81J C08 C07 DOUB Y N 4 81J C08 C09 SING Y N 5 81J C07 C06 SING Y N 6 81J C09 C04 DOUB Y N 7 81J C06 C05 DOUB Y N 8 81J C04 C05 SING Y N 9 81J C04 O03 SING N N 10 81J C02 O03 SING N N 11 81J C02 C01 SING N N 12 81J C01 H012 SING N N 13 81J C01 H011 SING N N 14 81J C01 H013 SING N N 15 81J C02 H022 SING N N 16 81J C02 H021 SING N N 17 81J C05 H051 SING N N 18 81J C06 H061 SING N N 19 81J C08 H081 SING N N 20 81J C09 H091 SING N N 21 81J O12 H1 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 81J SMILES ACDLabs 12.01 "C(O)(c1ccc(OCC)cc1)=O" 81J InChI InChI 1.03 "InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)" 81J InChIKey InChI 1.03 SHSGDXCJYVZFTP-UHFFFAOYSA-N 81J SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1)C(O)=O" 81J SMILES CACTVS 3.385 "CCOc1ccc(cc1)C(O)=O" 81J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1)C(=O)O" 81J SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1)C(=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 81J "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethoxybenzoic acid" 81J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-ethoxybenzoic 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 81J "Create component" 2016-12-14 RCSB 81J "Initial release" 2018-06-13 RCSB #