data_A9E # _chem_comp.id A9E _chem_comp.name "2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2017-10-27 _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 247.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9E _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 5OSF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A9E C15 C1 C 0 1 N N N -3.496 34.632 -25.228 -4.347 0.823 -0.492 C15 A9E 1 A9E C12 C2 C 0 1 N N N -1.543 35.634 -23.516 -3.957 -1.934 0.465 C12 A9E 2 A9E C13 C3 C 0 1 N N N -2.627 36.633 -23.924 -5.351 -1.331 0.276 C13 A9E 3 A9E C14 C4 C 0 1 N N N -3.860 35.891 -24.476 -5.294 0.178 0.524 C14 A9E 4 A9E C11 C5 C 0 1 N N N -2.154 34.291 -23.170 -2.994 -1.312 -0.552 C11 A9E 5 A9E C10 C6 C 0 1 N N N -2.750 32.379 -24.747 -1.913 0.860 -0.229 C10 A9E 6 A9E C9 C7 C 0 1 N N N -1.732 31.493 -24.029 -0.584 0.155 -0.154 C9 A9E 7 A9E C8 C8 C 0 1 Y N N 0.428 29.170 -21.804 3.260 -1.198 0.126 C8 A9E 8 A9E C7 C9 C 0 1 Y N N -0.391 29.884 -22.655 1.968 -0.719 0.034 C7 A9E 9 A9E C4 C10 C 0 1 Y N N -0.510 27.129 -22.610 4.073 1.036 0.421 C4 A9E 10 A9E C5 C11 C 0 1 Y N N -1.328 27.835 -23.482 2.781 1.520 0.336 C5 A9E 11 A9E C6 C12 C 0 1 Y N N -1.268 29.227 -23.505 1.725 0.643 0.139 C6 A9E 12 A9E C3 C13 C 0 1 Y N N 0.379 27.783 -21.755 4.311 -0.322 0.322 C3 A9E 13 A9E C2 C14 C 0 1 N N N 1.294 27.016 -20.839 5.720 -0.848 0.428 C2 A9E 14 A9E C1 C15 C 0 1 N N N 1.241 25.579 -21.187 6.353 -0.895 -0.964 C1 A9E 15 A9E O1 O1 O 0 1 N N N -1.970 30.102 -24.291 0.454 1.117 0.049 O1 A9E 16 A9E O2 O2 O 0 1 N N N -3.493 31.921 -25.623 -1.967 2.067 -0.119 O2 A9E 17 A9E N1 N1 N 0 1 N N N -2.772 33.667 -24.376 -3.043 0.150 -0.417 N1 A9E 18 A9E H1 H1 H 0 1 N N N -4.419 34.159 -25.595 -4.758 0.713 -1.496 H1 A9E 19 A9E H2 H2 H 0 1 N N N -2.857 34.901 -26.082 -4.226 1.881 -0.258 H2 A9E 20 A9E H3 H3 H 0 1 N N N -0.838 35.506 -24.351 -3.604 -1.725 1.474 H3 A9E 21 A9E H4 H4 H 0 1 N N N -1.006 36.023 -22.639 -4.002 -3.012 0.311 H4 A9E 22 A9E H5 H5 H 0 1 N N N -2.229 37.303 -24.701 -5.693 -1.519 -0.742 H5 A9E 23 A9E H6 H6 H 0 1 N N N -2.923 37.225 -23.046 -6.043 -1.790 0.982 H6 A9E 24 A9E H7 H7 H 0 1 N N N -4.400 36.565 -25.158 -4.929 0.367 1.533 H7 A9E 25 A9E H8 H8 H 0 1 N N N -4.514 35.621 -23.634 -6.292 0.603 0.412 H8 A9E 26 A9E H9 H9 H 0 1 N N N -2.927 34.433 -22.401 -1.981 -1.663 -0.359 H9 A9E 27 A9E H10 H10 H 0 1 N N N -1.368 33.626 -22.782 -3.293 -1.598 -1.561 H10 A9E 28 A9E H11 H11 H 0 1 N N N -0.722 31.755 -24.377 -0.593 -0.550 0.676 H11 A9E 29 A9E H12 H12 H 0 1 N N N -1.804 31.670 -22.946 -0.405 -0.382 -1.086 H12 A9E 30 A9E H13 H13 H 0 1 N N N 1.119 29.699 -21.165 3.449 -2.259 0.049 H13 A9E 31 A9E H14 H14 H 0 1 N N N -0.349 30.963 -22.659 1.147 -1.404 -0.119 H14 A9E 32 A9E H15 H15 H 0 1 N N N -0.563 26.050 -22.593 4.895 1.719 0.574 H15 A9E 33 A9E H16 H16 H 0 1 N N N -2.006 27.309 -24.138 2.595 2.581 0.413 H16 A9E 34 A9E H17 H17 H 0 1 N N N 2.324 27.385 -20.955 6.305 -0.191 1.072 H17 A9E 35 A9E H18 H18 H 0 1 N N N 0.971 27.154 -19.797 5.701 -1.852 0.853 H18 A9E 36 A9E H19 H19 H 0 1 N N N 1.909 25.015 -20.519 6.371 0.109 -1.389 H19 A9E 37 A9E H20 H20 H 0 1 N N N 0.211 25.212 -21.071 7.371 -1.275 -0.887 H20 A9E 38 A9E H21 H21 H 0 1 N N N 1.564 25.442 -22.230 5.767 -1.551 -1.608 H21 A9E 39 # 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 A9E O2 C10 DOUB N N 1 A9E C15 C14 SING N N 2 A9E C15 N1 SING N N 3 A9E C10 N1 SING N N 4 A9E C10 C9 SING N N 5 A9E C14 C13 SING N N 6 A9E N1 C11 SING N N 7 A9E O1 C9 SING N N 8 A9E O1 C6 SING N N 9 A9E C13 C12 SING N N 10 A9E C12 C11 SING N N 11 A9E C6 C5 DOUB Y N 12 A9E C6 C7 SING Y N 13 A9E C5 C4 SING Y N 14 A9E C7 C8 DOUB Y N 15 A9E C4 C3 DOUB Y N 16 A9E C8 C3 SING Y N 17 A9E C3 C2 SING N N 18 A9E C1 C2 SING N N 19 A9E C15 H1 SING N N 20 A9E C15 H2 SING N N 21 A9E C12 H3 SING N N 22 A9E C12 H4 SING N N 23 A9E C13 H5 SING N N 24 A9E C13 H6 SING N N 25 A9E C14 H7 SING N N 26 A9E C14 H8 SING N N 27 A9E C11 H9 SING N N 28 A9E C11 H10 SING N N 29 A9E C9 H11 SING N N 30 A9E C9 H12 SING N N 31 A9E C8 H13 SING N N 32 A9E C7 H14 SING N N 33 A9E C4 H15 SING N N 34 A9E C5 H16 SING N N 35 A9E C2 H17 SING N N 36 A9E C2 H18 SING N N 37 A9E C1 H19 SING N N 38 A9E C1 H20 SING N N 39 A9E C1 H21 SING N N 40 # 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 A9E InChI InChI 1.03 "InChI=1S/C15H21NO2/c1-2-13-6-8-14(9-7-13)18-12-15(17)16-10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3" A9E InChIKey InChI 1.03 NWXWQKFUSIRDFR-UHFFFAOYSA-N A9E SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(OCC(=O)N2CCCCC2)cc1" A9E SMILES CACTVS 3.385 "CCc1ccc(OCC(=O)N2CCCCC2)cc1" A9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)OCC(=O)N2CCCCC2" A9E SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)OCC(=O)N2CCCCC2" # 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 A9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9E "Create component" 2017-08-17 EBI A9E "Initial release" 2017-11-01 RCSB #