data_I3E # _chem_comp.id I3E _chem_comp.name "1-(4-ethylphenyl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(4-ethylphenyl)prop-2-en-1-one, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-26 _chem_comp.pdbx_modified_date 2021-03-13 _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 162.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I3E _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 3SZ9 _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 I3E C1 C1 C 0 1 Y N N 72.026 57.496 72.157 -2.138 -0.041 0.307 C1 I3E 1 I3E C2 C2 C 0 1 Y N N 71.034 58.434 71.901 -1.544 1.205 0.213 C2 I3E 2 I3E C3 C3 C 0 1 Y N N 70.828 58.879 70.599 -0.174 1.314 0.099 C3 I3E 3 I3E C4 C4 C 0 1 Y N N 71.606 58.392 69.559 0.616 0.159 0.079 C4 I3E 4 I3E C5 C5 C 0 1 Y N N 72.596 57.458 69.819 0.008 -1.097 0.175 C5 I3E 5 I3E C6 C6 C 0 1 Y N N 72.805 57.007 71.118 -1.363 -1.188 0.293 C6 I3E 6 I3E C7 C7 C 0 1 N N N 72.264 56.998 73.564 -3.636 -0.150 0.431 C7 I3E 7 I3E C8 C8 C 0 1 N N N 71.092 57.415 74.445 -4.258 -0.241 -0.964 C8 I3E 8 I3E C9 C9 C 0 1 N N N 71.388 58.878 68.160 2.078 0.266 -0.043 C9 I3E 9 I3E O9 O9 O 0 1 N N N 71.017 60.029 67.971 2.602 1.356 -0.126 O9 I3E 10 I3E C10 C10 C 0 1 N N N 71.612 58.002 66.992 2.925 -0.980 -0.064 C10 I3E 11 I3E C11 C11 C 0 1 N N N 70.892 58.352 65.710 4.400 -0.593 -0.197 C11 I3E 12 I3E H2 H2 H 0 1 N N N 70.426 58.816 72.708 -2.155 2.096 0.228 H2 I3E 13 I3E H3 H3 H 0 1 N N N 70.057 59.608 70.397 0.288 2.287 0.025 H3 I3E 14 I3E H5 H5 H 0 1 N N N 73.206 57.080 69.012 0.611 -1.992 0.160 H5 I3E 15 I3E H6 H6 H 0 1 N N N 73.574 56.276 71.318 -1.834 -2.157 0.367 H6 I3E 16 I3E H7 H7 H 0 1 N N N 72.349 55.901 73.558 -3.889 -1.045 1.000 H7 I3E 17 I3E H7A H7A H 0 1 N N N 73.194 57.433 73.957 -4.023 0.729 0.945 H7A I3E 18 I3E H8 H8 H 0 1 N N N 71.258 57.056 75.471 -4.004 0.654 -1.533 H8 I3E 19 I3E H8A H8A H 0 1 N N N 71.009 58.512 74.449 -3.871 -1.120 -1.478 H8A I3E 20 I3E H8B H8B H 0 1 N N N 70.163 56.978 74.050 -5.341 -0.319 -0.874 H8B I3E 21 I3E H10 H10 H 0 1 N N N 72.689 58.032 66.772 2.778 -1.536 0.862 H10 I3E 22 I3E H11 H11 H 0 1 N N N 71.151 57.619 64.932 4.547 -0.038 -1.123 H11 I3E 23 I3E H11A H11A H 0 0 N N N 69.806 58.334 65.883 4.690 0.029 0.650 H11A I3E 24 I3E H13 H13 H 0 1 N N N 71.280 56.994 67.280 2.635 -1.602 -0.911 H13 I3E 25 I3E H14 H14 H 0 1 N N N 71.195 59.357 65.382 5.012 -1.494 -0.212 H14 I3E 26 # # 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 I3E C1 C7 SING N N 1 I3E C2 C1 SING Y N 2 I3E C2 H2 SING N N 3 I3E C3 C2 DOUB Y N 4 I3E C3 H3 SING N N 5 I3E C4 C3 SING Y N 6 I3E C4 C5 DOUB Y N 7 I3E C5 C6 SING Y N 8 I3E C5 H5 SING N N 9 I3E C6 C1 DOUB Y N 10 I3E C6 H6 SING N N 11 I3E C7 C8 SING N N 12 I3E C7 H7 SING N N 13 I3E C7 H7A SING N N 14 I3E C8 H8 SING N N 15 I3E C8 H8A SING N N 16 I3E C8 H8B SING N N 17 I3E C9 C4 SING N N 18 I3E O9 C9 DOUB N N 19 I3E C10 C9 SING N N 20 I3E C10 H10 SING N N 21 I3E C11 C10 SING N N 22 I3E C11 H11 SING N N 23 I3E C11 H11A SING N N 24 I3E C10 H13 SING N N 25 I3E C11 H14 SING N N 26 # # 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 I3E SMILES ACDLabs 12.01 "O=C(c1ccc(cc1)CC)CC" I3E InChI InChI 1.03 "InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3" I3E InChIKey InChI 1.03 VGQRIILEZYZAOE-UHFFFAOYSA-N I3E SMILES_CANONICAL CACTVS 3.370 "CCC(=O)c1ccc(CC)cc1" I3E SMILES CACTVS 3.370 "CCC(=O)c1ccc(CC)cc1" I3E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1ccc(cc1)C(=O)CC" I3E SMILES "OpenEye OEToolkits" 1.7.2 "CCc1ccc(cc1)C(=O)CC" # # 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 I3E "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-ethylphenyl)propan-1-one" I3E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(4-ethylphenyl)propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I3E "Create component" 2011-07-26 RCSB I3E "Other modification" 2011-10-25 RCSB I3E "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id I3E _pdbx_chem_comp_synonyms.name "1-(4-ethylphenyl)prop-2-en-1-one, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##