data_EGM # _chem_comp.id EGM _chem_comp.name "4-ethylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-09 _chem_comp.pdbx_modified_date 2013-02-15 _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 150.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EGM _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 4EGM _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 EGM O2 O2 O 0 1 N N N -0.917 -13.001 21.854 3.066 -1.118 0.166 O2 EGM 1 EGM C7 C7 C 0 1 N N N -2.042 -12.876 22.419 2.478 -0.058 0.100 C7 EGM 2 EGM O1 O1 O 0 1 N N N -2.081 -12.131 23.430 3.167 1.099 0.153 O1 EGM 3 EGM C5 C5 C 0 1 Y N N -3.323 -13.577 21.916 1.008 -0.036 -0.045 C5 EGM 4 EGM C6 C6 C 0 1 Y N N -4.612 -13.224 22.384 0.292 -1.232 -0.106 C6 EGM 5 EGM C1 C1 C 0 1 Y N N -5.780 -13.844 21.948 -1.081 -1.205 -0.242 C1 EGM 6 EGM C2 C2 C 0 1 Y N N -5.672 -14.845 20.992 -1.747 0.005 -0.317 C2 EGM 7 EGM C8 C8 C 0 1 N N N -6.878 -15.583 20.462 -3.247 0.028 -0.465 C8 EGM 8 EGM C9 C9 C 0 1 N N N -7.912 -14.655 19.856 -3.895 0.047 0.921 C9 EGM 9 EGM C3 C3 C 0 1 Y N N -4.426 -15.198 20.510 -1.043 1.195 -0.257 C3 EGM 10 EGM C4 C4 C 0 1 Y N N -3.266 -14.568 20.950 0.329 1.182 -0.116 C4 EGM 11 EGM H1 H1 H 0 1 N N N -1.215 -11.778 23.597 4.128 1.034 0.244 H1 EGM 12 EGM H2 H2 H 0 1 N N N -4.693 -12.434 23.116 0.811 -2.178 -0.048 H2 EGM 13 EGM H3 H3 H 0 1 N N N -6.743 -13.554 22.342 -1.636 -2.130 -0.290 H3 EGM 14 EGM H4 H4 H 0 1 N N N -7.344 -16.136 21.291 -3.544 0.919 -1.018 H4 EGM 15 EGM H5 H5 H 0 1 N N N -6.545 -16.292 19.689 -3.572 -0.861 -1.006 H5 EGM 16 EGM H6 H6 H 0 1 N N N -8.764 -15.245 19.488 -3.598 -0.844 1.474 H6 EGM 17 EGM H7 H7 H 0 1 N N N -8.260 -13.945 20.621 -3.570 0.936 1.462 H7 EGM 18 EGM H8 H8 H 0 1 N N N -7.462 -14.101 19.019 -4.980 0.063 0.814 H8 EGM 19 EGM H9 H9 H 0 1 N N N -4.351 -15.983 19.773 -1.570 2.136 -0.313 H9 EGM 20 EGM H10 H10 H 0 1 N N N -2.311 -14.855 20.534 0.877 2.111 -0.070 H10 EGM 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 EGM C9 C8 SING N N 1 EGM C8 C2 SING N N 2 EGM C3 C4 DOUB Y N 3 EGM C3 C2 SING Y N 4 EGM C4 C5 SING Y N 5 EGM C2 C1 DOUB Y N 6 EGM O2 C7 DOUB N N 7 EGM C5 C6 DOUB Y N 8 EGM C5 C7 SING N N 9 EGM C1 C6 SING Y N 10 EGM C7 O1 SING N N 11 EGM O1 H1 SING N N 12 EGM C6 H2 SING N N 13 EGM C1 H3 SING N N 14 EGM C8 H4 SING N N 15 EGM C8 H5 SING N N 16 EGM C9 H6 SING N N 17 EGM C9 H7 SING N N 18 EGM C9 H8 SING N N 19 EGM C3 H9 SING N N 20 EGM C4 H10 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 EGM SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)CC" EGM InChI InChI 1.03 "InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)" EGM InChIKey InChI 1.03 ZQVKTHRQIXSMGY-UHFFFAOYSA-N EGM SMILES_CANONICAL CACTVS 3.370 "CCc1ccc(cc1)C(O)=O" EGM SMILES CACTVS 3.370 "CCc1ccc(cc1)C(O)=O" EGM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1ccc(cc1)C(=O)O" EGM SMILES "OpenEye OEToolkits" 1.7.6 "CCc1ccc(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 EGM "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethylbenzoic acid" EGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-ethylbenzoic 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 EGM "Create component" 2012-04-09 PDBJ EGM "Initial release" 2013-02-15 RCSB #