data_OW7 # _chem_comp.id OW7 _chem_comp.name "3-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 2019-07-11 _chem_comp.pdbx_modified_date 2019-11-22 _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 OW7 _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 6PRS _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 OW7 C10 C1 C 0 1 N N N 4.668 5.091 17.177 2.678 -0.607 -0.001 C10 OW7 1 OW7 C01 C2 C 0 1 N N N 3.659 -1.689 19.157 -4.593 -0.924 0.005 C01 OW7 2 OW7 C02 C3 C 0 1 N N N 3.899 -0.740 17.986 -3.407 0.042 0.003 C02 OW7 3 OW7 C04 C4 C 0 1 Y N N 4.168 1.552 18.466 -1.029 0.011 -0.005 C04 OW7 4 OW7 C05 C5 C 0 1 Y N N 5.214 1.438 19.369 -1.069 1.398 -0.002 C05 OW7 5 OW7 C06 C6 C 0 1 Y N N 6.087 2.495 19.561 0.105 2.129 0.001 C06 OW7 6 OW7 C07 C7 C 0 1 Y N N 5.909 3.674 18.855 1.324 1.484 0.002 C07 OW7 7 OW7 C08 C8 C 0 1 Y N N 4.863 3.791 17.954 1.375 0.088 -0.002 C08 OW7 8 OW7 C09 C9 C 0 1 Y N N 3.992 2.731 17.759 0.189 -0.648 -0.005 C09 OW7 9 OW7 O03 O1 O 0 1 N N N 3.284 0.483 18.275 -2.187 -0.702 -0.003 O03 OW7 10 OW7 O11 O2 O 0 1 N N N 5.596 5.939 17.119 3.822 0.106 0.003 O11 OW7 11 OW7 O12 O3 O 0 1 N N N 3.575 5.312 16.595 2.720 -1.821 0.002 O12 OW7 12 OW7 H1 H1 H 0 1 N N N 4.136 -2.658 18.948 -5.524 -0.356 0.009 H1 OW7 13 OW7 H2 H2 H 0 1 N N N 4.090 -1.258 20.072 -4.553 -1.550 -0.887 H2 OW7 14 OW7 H3 H3 H 0 1 N N N 2.577 -1.835 19.295 -4.548 -1.554 0.893 H3 OW7 15 OW7 H4 H4 H 0 1 N N N 3.467 -1.166 17.068 -3.452 0.672 -0.886 H4 OW7 16 OW7 H5 H5 H 0 1 N N N 4.980 -0.589 17.846 -3.446 0.668 0.894 H5 OW7 17 OW7 H6 H6 H 0 1 N N N 5.348 0.522 19.924 -2.021 1.909 -0.002 H6 OW7 18 OW7 H7 H7 H 0 1 N N N 6.905 2.401 20.260 0.067 3.208 0.002 H7 OW7 19 OW7 H8 H8 H 0 1 N N N 6.586 4.502 19.007 2.239 2.057 0.004 H8 OW7 20 OW7 H9 H9 H 0 1 N N N 3.177 2.824 17.057 0.221 -1.727 -0.007 H9 OW7 21 OW7 H10 H10 H 0 1 N N N 5.313 6.684 16.602 4.650 -0.393 0.004 H10 OW7 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 OW7 O12 C10 DOUB N N 1 OW7 O11 C10 SING N N 2 OW7 C10 C08 SING N N 3 OW7 C09 C08 DOUB Y N 4 OW7 C09 C04 SING Y N 5 OW7 C08 C07 SING Y N 6 OW7 C02 O03 SING N N 7 OW7 C02 C01 SING N N 8 OW7 O03 C04 SING N N 9 OW7 C04 C05 DOUB Y N 10 OW7 C07 C06 DOUB Y N 11 OW7 C05 C06 SING Y N 12 OW7 C01 H1 SING N N 13 OW7 C01 H2 SING N N 14 OW7 C01 H3 SING N N 15 OW7 C02 H4 SING N N 16 OW7 C02 H5 SING N N 17 OW7 C05 H6 SING N N 18 OW7 C06 H7 SING N N 19 OW7 C07 H8 SING N N 20 OW7 C09 H9 SING N N 21 OW7 O11 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 OW7 SMILES ACDLabs 12.01 "C(c1cccc(c1)OCC)(O)=O" OW7 InChI InChI 1.03 "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)" OW7 InChIKey InChI 1.03 DTFQMPQJMDEWKJ-UHFFFAOYSA-N OW7 SMILES_CANONICAL CACTVS 3.385 "CCOc1cccc(c1)C(O)=O" OW7 SMILES CACTVS 3.385 "CCOc1cccc(c1)C(O)=O" OW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cccc(c1)C(=O)O" OW7 SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1cccc(c1)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 OW7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-ethoxybenzoic acid" OW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-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 OW7 "Create component" 2019-07-11 RCSB OW7 "Initial release" 2019-11-27 RCSB ##