data_531 # _chem_comp.id 531 _chem_comp.name "1-[(3S)-1-benzylpiperidin-3-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-21 _chem_comp.pdbx_modified_date 2016-01-15 _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 217.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 531 _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 5CPN _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 531 C1 C1 C 0 1 N N N 60.160 173.847 -57.450 -0.924 -0.866 -0.943 C1 531 1 531 C2 C2 C 0 1 Y N N 59.088 172.745 -57.346 -2.289 -0.532 -0.398 C2 531 2 531 C3 C3 C 0 1 Y N N 58.202 172.776 -56.356 -2.983 0.556 -0.892 C3 531 3 531 C4 C4 C 0 1 Y N N 57.123 171.694 -56.220 -4.235 0.862 -0.392 C4 531 4 531 C5 C5 C 0 1 Y N N 57.051 170.722 -57.115 -4.792 0.080 0.602 C5 531 5 531 C6 C6 C 0 1 Y N N 58.057 170.685 -58.269 -4.098 -1.008 1.097 C6 531 6 531 C7 C7 C 0 1 Y N N 59.003 171.610 -58.377 -2.849 -1.318 0.592 C7 531 7 531 N8 N1 N 0 1 N N N 59.654 175.053 -57.202 0.101 -0.166 -0.158 N8 531 8 531 C9 C8 C 0 1 N N N 60.599 175.982 -57.009 1.446 -0.646 -0.502 C9 531 9 531 C10 C9 C 0 1 N N S 60.013 177.306 -56.513 2.473 -0.004 0.433 C10 531 10 531 C11 C10 C 0 1 N N N 59.120 177.958 -57.555 2.403 1.519 0.291 C11 531 11 531 C12 C11 C 0 1 N N N 58.130 176.878 -58.022 0.980 1.988 0.608 C12 531 12 531 C13 C12 C 0 1 N N N 58.687 175.441 -58.063 -0.004 1.288 -0.332 C13 531 13 531 C14 C13 C 0 1 N N N 61.041 178.288 -55.905 3.855 -0.480 0.066 C14 531 14 531 O15 O1 O 0 1 N N N 62.215 177.611 -55.532 4.108 -0.774 -1.077 O15 531 15 531 C16 C14 C 0 1 N N N 61.262 179.594 -56.635 4.921 -0.589 1.126 C16 531 16 531 H12 H1 H 0 1 N N N 60.957 173.638 -56.721 -0.760 -1.942 -0.878 H12 531 17 531 H11 H2 H 0 1 N N N 60.581 173.840 -58.466 -0.862 -0.551 -1.985 H11 531 18 531 H31 H3 H 0 1 N N N 58.242 173.578 -55.634 -2.548 1.167 -1.669 H31 531 19 531 H41 H4 H 0 1 N N N 56.425 171.725 -55.397 -4.777 1.713 -0.778 H41 531 20 531 H51 H5 H 0 1 N N N 56.289 169.961 -57.032 -5.770 0.320 0.993 H51 531 21 531 H61 H6 H 0 1 N N N 57.996 169.896 -59.004 -4.533 -1.619 1.874 H61 531 22 531 H71 H7 H 0 1 N N N 59.713 171.564 -59.190 -2.306 -2.168 0.979 H71 531 23 531 H91 H9 H 0 1 N N N 61.315 175.609 -56.262 1.484 -1.730 -0.393 H91 531 24 531 H92 H10 H 0 1 N N N 61.121 176.160 -57.961 1.675 -0.377 -1.533 H92 531 25 531 H101 H11 H 0 0 N N N 59.345 177.036 -55.682 2.253 -0.284 1.463 H101 531 26 531 H112 H12 H 0 0 N N N 59.723 178.313 -58.404 3.102 1.983 0.987 H112 531 27 531 H111 H13 H 0 0 N N N 58.576 178.806 -57.112 2.662 1.803 -0.729 H111 531 28 531 H122 H14 H 0 0 N N N 57.795 177.141 -59.036 0.736 1.740 1.641 H122 531 29 531 H121 H15 H 0 0 N N N 57.269 176.888 -57.337 0.913 3.067 0.468 H121 531 30 531 H132 H16 H 0 0 N N N 57.832 174.768 -57.901 0.232 1.548 -1.364 H132 531 31 531 H131 H17 H 0 0 N N N 59.088 175.288 -59.076 -1.019 1.609 -0.100 H131 531 32 531 H161 H20 H 0 0 N N N 62.341 179.777 -56.742 4.597 -1.289 1.896 H161 531 33 531 H163 H21 H 0 0 N N N 60.799 179.540 -57.631 5.846 -0.947 0.675 H163 531 34 531 H162 H22 H 0 0 N N N 60.806 180.415 -56.063 5.090 0.391 1.573 H162 531 35 # 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 531 C7 C6 DOUB Y N 1 531 C7 C2 SING Y N 2 531 C6 C5 SING Y N 3 531 C13 C12 SING N N 4 531 C13 N8 SING N N 5 531 C12 C11 SING N N 6 531 C11 C10 SING N N 7 531 C1 C2 SING N N 8 531 C1 N8 SING N N 9 531 C2 C3 DOUB Y N 10 531 N8 C9 SING N N 11 531 C5 C4 DOUB Y N 12 531 C9 C10 SING N N 13 531 C16 C14 SING N N 14 531 C10 C14 SING N N 15 531 C3 C4 SING Y N 16 531 C14 O15 DOUB N N 17 531 C1 H12 SING N N 18 531 C1 H11 SING N N 19 531 C3 H31 SING N N 20 531 C4 H41 SING N N 21 531 C5 H51 SING N N 22 531 C6 H61 SING N N 23 531 C7 H71 SING N N 24 531 C9 H91 SING N N 25 531 C9 H92 SING N N 26 531 C10 H101 SING N N 27 531 C11 H112 SING N N 28 531 C11 H111 SING N N 29 531 C12 H122 SING N N 30 531 C12 H121 SING N N 31 531 C13 H132 SING N N 32 531 C13 H131 SING N N 33 531 C16 H161 SING N N 34 531 C16 H163 SING N N 35 531 C16 H162 SING N N 36 # 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 531 SMILES ACDLabs 12.01 "C(c1ccccc1)N2CC(C(=O)C)CCC2" 531 InChI InChI 1.03 "InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1" 531 InChIKey InChI 1.03 PSOOKVRLQJHUPX-AWEZNQCLSA-N 531 SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@H]1CCCN(C1)Cc2ccccc2" 531 SMILES CACTVS 3.385 "CC(=O)[CH]1CCCN(C1)Cc2ccccc2" 531 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)[C@H]1CCCN(C1)Cc2ccccc2" 531 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)C1CCCN(C1)Cc2ccccc2" # 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 531 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3S)-1-benzylpiperidin-3-yl]ethanone" 531 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(3S)-1-(phenylmethyl)piperidin-3-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 531 "Create component" 2015-07-21 EBI 531 "Initial release" 2016-01-20 RCSB #