data_L2S # _chem_comp.id L2S _chem_comp.name "1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-31 _chem_comp.pdbx_modified_date 2011-06-04 _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 249.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L2S _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 2L2S _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 L2S C1 C1 C 0 1 N N N -5.146 32.413 -10.132 -5.070 1.525 0.305 C1 L2S 1 L2S N1 N1 N 0 1 N N N -5.914 34.135 -7.931 -2.864 -0.106 -0.385 N1 L2S 2 L2S O1 O1 O 0 1 N N N -5.418 35.747 -6.392 -1.881 -2.062 -0.030 O1 L2S 3 L2S S1 S1 S 0 1 N N N -7.924 37.105 -6.091 0.858 -1.507 0.087 S1 L2S 4 L2S C2 C2 C 0 1 N N N -4.218 33.539 -9.687 -5.084 0.027 0.619 C2 L2S 5 L2S C3 C3 C 0 1 N N N -4.469 33.879 -8.206 -4.203 -0.711 -0.394 C3 L2S 6 L2S C4 C4 C 0 1 N N N -6.893 33.153 -8.478 -2.743 1.345 -0.587 C4 L2S 7 L2S C5 C5 C 0 1 N N N -6.615 32.816 -9.951 -3.641 2.060 0.428 C5 L2S 8 L2S C6 C6 C 0 1 N N N -6.250 35.094 -7.030 -1.768 -0.866 -0.196 C6 L2S 9 L2S C7 C7 C 0 1 N N N -7.735 35.418 -6.808 -0.401 -0.231 -0.190 C7 L2S 10 L2S C8 C8 C 0 1 Y N N -7.853 36.866 -4.353 2.363 -0.591 0.062 C8 L2S 11 L2S C9 C9 C 0 1 Y N N -8.316 37.930 -3.543 3.577 -1.241 0.244 C9 L2S 12 L2S C10 C10 C 0 1 Y N N -8.112 37.890 -2.151 4.754 -0.520 0.224 C10 L2S 13 L2S C11 C11 C 0 1 Y N N -7.449 36.771 -1.586 4.726 0.848 0.024 C11 L2S 14 L2S C12 C12 C 0 1 Y N N -6.986 35.710 -2.385 3.519 1.499 -0.157 C12 L2S 15 L2S C13 C13 C 0 1 Y N N -7.190 35.749 -3.778 2.338 0.783 -0.145 C13 L2S 16 L2S C14 C14 C 0 1 N N N -7.245 36.730 -0.203 6.013 1.632 0.003 C14 L2S 17 L2S H11 H11 H 0 1 N N N -4.962 32.195 -11.194 -5.432 1.687 -0.710 H11 L2S 18 L2S H21 H21 H 0 1 N N N -4.942 31.518 -9.525 -5.716 2.050 1.009 H21 L2S 19 L2S H12 H12 H 0 1 N N N -3.173 33.219 -9.814 -4.699 -0.137 1.625 H12 L2S 20 L2S H22 H22 H 0 1 N N N -4.410 34.431 -10.301 -6.106 -0.348 0.554 H22 L2S 21 L2S H13 H13 H 0 1 N N N -3.896 34.783 -7.950 -4.638 -0.623 -1.389 H13 L2S 22 L2S H23 H23 H 0 1 N N N -4.138 33.031 -7.589 -4.130 -1.763 -0.116 H23 L2S 23 L2S H14 H14 H 0 1 N N N -6.827 32.227 -7.888 -1.707 1.649 -0.437 H14 L2S 24 L2S H24 H24 H 0 1 N N N -7.902 33.584 -8.402 -3.059 1.601 -1.598 H24 L2S 25 L2S H15 H15 H 0 1 N N N -6.828 33.699 -10.572 -3.635 3.131 0.227 H15 L2S 26 L2S H25 H25 H 0 1 N N N -7.261 31.981 -10.260 -3.269 1.876 1.436 H25 L2S 27 L2S H17 H17 H 0 1 N N N -8.166 34.681 -6.115 -0.349 0.510 0.608 H17 L2S 28 L2S H27 H27 H 0 1 N N N -8.262 35.374 -7.772 -0.222 0.255 -1.149 H27 L2S 29 L2S H9 H9 H 0 1 N N N -8.825 38.770 -3.992 3.600 -2.309 0.401 H9 L2S 30 L2S H10 H10 H 0 1 N N N -8.455 38.699 -1.523 5.699 -1.025 0.366 H10 L2S 31 L2S H112 H112 H 0 0 N N N -6.477 34.871 -1.933 3.500 2.568 -0.313 H112 L2S 32 L2S H113 H113 H 0 0 N N N -6.846 34.938 -4.403 1.396 1.291 -0.292 H113 L2S 33 L2S H114 H114 H 0 0 N N N -8.101 36.236 0.280 6.397 1.674 -1.016 H114 L2S 34 L2S H214 H214 H 0 0 N N N -6.326 36.166 0.015 5.828 2.644 0.364 H214 L2S 35 L2S H314 H314 H 0 0 N N N -7.147 37.755 0.184 6.745 1.145 0.647 H314 L2S 36 # 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 L2S C1 C2 SING N N 1 L2S C1 C5 SING N N 2 L2S C1 H11 SING N N 3 L2S C1 H21 SING N N 4 L2S N1 C3 SING N N 5 L2S N1 C4 SING N N 6 L2S N1 C6 SING N N 7 L2S O1 C6 DOUB N N 8 L2S S1 C7 SING N N 9 L2S S1 C8 SING N N 10 L2S C2 C3 SING N N 11 L2S C2 H12 SING N N 12 L2S C2 H22 SING N N 13 L2S C3 H13 SING N N 14 L2S C3 H23 SING N N 15 L2S C4 C5 SING N N 16 L2S C4 H14 SING N N 17 L2S C4 H24 SING N N 18 L2S C5 H15 SING N N 19 L2S C5 H25 SING N N 20 L2S C6 C7 SING N N 21 L2S C7 H17 SING N N 22 L2S C7 H27 SING N N 23 L2S C8 C9 DOUB Y N 24 L2S C8 C13 SING Y N 25 L2S C9 C10 SING Y N 26 L2S C9 H9 SING N N 27 L2S C10 C11 DOUB Y N 28 L2S C10 H10 SING N N 29 L2S C11 C12 SING Y N 30 L2S C11 C14 SING N N 31 L2S C12 C13 DOUB Y N 32 L2S C12 H112 SING N N 33 L2S C13 H113 SING N N 34 L2S C14 H114 SING N N 35 L2S C14 H214 SING N N 36 L2S C14 H314 SING N N 37 # 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 L2S SMILES ACDLabs 12.01 "O=C(N1CCCCC1)CSc2ccc(cc2)C" L2S SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(SCC(=O)N2CCCCC2)cc1" L2S SMILES CACTVS 3.370 "Cc1ccc(SCC(=O)N2CCCCC2)cc1" L2S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)SCC(=O)N2CCCCC2" L2S SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)SCC(=O)N2CCCCC2" L2S InChI InChI 1.03 "InChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3" L2S InChIKey InChI 1.03 SHRAJQKNTTWFAA-UHFFFAOYSA-N # 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 L2S "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-methylphenyl)sulfanyl]-1-(piperidin-1-yl)ethanone" L2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(4-methylphenyl)sulfanyl-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 L2S "Create component" 2010-08-31 RCSB L2S "Modify descriptor" 2011-06-04 RCSB #