data_J8S # _chem_comp.id J8S _chem_comp.name "(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-23 _chem_comp.pdbx_modified_date 2019-04-12 _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 355.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J8S _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 6M95 _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 J8S C4 C1 C 0 1 Y N N -17.722 -4.504 -23.731 -4.167 0.744 -0.582 C4 J8S 1 J8S C5 C2 C 0 1 Y N N -18.603 -5.509 -24.035 -4.597 -0.495 -0.121 C5 J8S 2 J8S C7 C3 C 0 1 N N N -16.725 -7.238 -22.760 -6.251 -2.728 0.220 C7 J8S 3 J8S C8 C4 C 0 1 Y N N -19.813 -5.225 -24.635 -3.796 -1.238 0.746 C8 J8S 4 J8S C10 C5 C 0 1 Y N N -19.292 -2.916 -24.628 -2.136 0.487 0.689 C10 J8S 5 J8S C15 C6 C 0 1 N N N -21.425 1.167 -23.311 1.266 -1.016 -0.882 C15 J8S 6 J8S C17 C7 C 0 1 N N N -22.414 1.139 -21.012 3.694 -0.720 -1.394 C17 J8S 7 J8S C20 C8 C 0 1 Y N N -22.597 4.977 -20.954 7.052 -1.446 0.169 C20 J8S 8 J8S C21 C9 C 0 1 Y N N -23.831 5.201 -21.559 7.572 -0.173 0.311 C21 J8S 9 J8S C22 C10 C 0 1 Y N N -24.575 4.122 -21.966 6.837 0.923 -0.100 C22 J8S 10 J8S C24 C11 C 0 1 N N N -20.715 -0.598 -21.658 2.607 0.691 0.358 C24 J8S 11 J8S C1 C12 C 0 1 N N N -16.107 -2.367 -22.961 -3.382 3.152 -1.520 C1 J8S 12 J8S C11 C13 C 0 1 N N N -19.744 -1.536 -24.971 -0.826 1.004 1.118 C11 J8S 13 J8S C14 C14 C 0 1 N N N -20.237 0.759 -24.157 0.219 -1.026 0.236 C14 J8S 14 J8S C16 C15 C 0 1 N N N -21.152 0.862 -21.846 2.639 -0.697 -0.286 C16 J8S 15 J8S C18 C16 C 0 1 Y N N -22.863 2.592 -21.193 5.061 -0.527 -0.790 C18 J8S 16 J8S C19 C17 C 0 1 Y N N -22.121 3.680 -20.769 5.798 -1.623 -0.384 C19 J8S 17 J8S C23 C18 C 0 1 Y N N -24.096 2.837 -21.772 5.583 0.746 -0.654 C23 J8S 18 J8S C25 C19 C 0 1 N N N -19.576 -1.013 -22.567 1.574 0.701 1.490 C25 J8S 19 J8S C3 C20 C 0 1 Y N N -18.078 -3.193 -24.031 -2.938 1.239 -0.184 C3 J8S 20 J8S C9 C21 C 0 1 Y N N -20.161 -3.928 -24.944 -2.585 -0.756 1.149 C9 J8S 21 J8S N13 N1 N 0 1 N N N -19.912 -0.657 -23.930 0.281 0.254 0.954 N13 J8S 22 J8S O12 O1 O 0 1 N N N -20.001 -1.286 -26.135 -0.744 2.109 1.621 O12 J8S 23 J8S O2 O2 O 0 1 N N N -17.263 -2.118 -23.776 -2.511 2.445 -0.635 O2 J8S 24 J8S S6 S1 S 0 1 N N N -18.251 -7.213 -23.693 -6.159 -1.129 -0.633 S6 J8S 25 J8S H1 H1 H 0 1 N N N -16.772 -4.725 -23.268 -4.790 1.317 -1.253 H1 J8S 26 J8S H2 H2 H 0 1 N N N -16.458 -8.278 -22.520 -6.196 -2.568 1.297 H2 J8S 27 J8S H3 H3 H 0 1 N N N -15.922 -6.783 -23.358 -7.192 -3.218 -0.027 H3 J8S 28 J8S H4 H4 H 0 1 N N N -16.856 -6.668 -21.828 -5.419 -3.357 -0.097 H4 J8S 29 J8S H5 H5 H 0 1 N N N -20.496 -6.029 -24.865 -4.136 -2.200 1.101 H5 J8S 30 J8S H6 H6 H 0 1 N N N -21.604 2.246 -23.431 1.296 -1.995 -1.361 H6 J8S 31 J8S H7 H7 H 0 1 N N N -22.314 0.609 -23.639 1.004 -0.258 -1.620 H7 J8S 32 J8S H8 H8 H 0 1 N N N -23.220 0.467 -21.340 3.657 -1.679 -1.911 H8 J8S 33 J8S H9 H9 H 0 1 N N N -22.194 0.957 -19.950 3.493 0.083 -2.104 H9 J8S 34 J8S H10 H10 H 0 1 N N N -22.003 5.817 -20.625 7.628 -2.303 0.487 H10 J8S 35 J8S H11 H11 H 0 1 N N N -24.196 6.207 -21.705 8.552 -0.035 0.743 H11 J8S 36 J8S H12 H12 H 0 1 N N N -25.534 4.275 -22.438 7.243 1.918 0.011 H12 J8S 37 J8S H13 H13 H 0 1 N N N -21.578 -1.248 -21.863 3.591 0.928 0.762 H13 J8S 38 J8S H14 H14 H 0 1 N N N -20.394 -0.733 -20.615 2.333 1.434 -0.391 H14 J8S 39 J8S H15 H15 H 0 1 N N N -15.541 -1.433 -22.832 -3.559 2.552 -2.412 H15 J8S 40 J8S H16 H16 H 0 1 N N N -16.426 -2.741 -21.977 -4.330 3.347 -1.018 H16 J8S 41 J8S H17 H17 H 0 1 N N N -15.469 -3.118 -23.450 -2.921 4.098 -1.804 H17 J8S 42 J8S H18 H18 H 0 1 N N N -19.369 1.378 -23.887 -0.774 -1.155 -0.195 H18 J8S 43 J8S H19 H19 H 0 1 N N N -20.479 0.910 -25.219 0.428 -1.844 0.926 H19 J8S 44 J8S H20 H20 H 0 1 N N N -20.345 1.519 -21.491 2.889 -1.442 0.469 H20 J8S 45 J8S H21 H21 H 0 1 N N N -21.165 3.523 -20.291 5.394 -2.618 -0.499 H21 J8S 46 J8S H22 H22 H 0 1 N N N -24.704 2.000 -22.082 5.009 1.602 -0.975 H22 J8S 47 J8S H23 H23 H 0 1 N N N -19.424 -2.100 -22.496 1.895 0.024 2.282 H23 J8S 48 J8S H24 H24 H 0 1 N N N -18.655 -0.493 -22.266 1.478 1.711 1.888 H24 J8S 49 J8S H25 H25 H 0 1 N N N -21.103 -3.712 -25.427 -1.970 -1.336 1.821 H25 J8S 50 # # 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 J8S O12 C11 DOUB N N 1 J8S C11 C10 SING N N 2 J8S C11 N13 SING N N 3 J8S C9 C8 DOUB Y N 4 J8S C9 C10 SING Y N 5 J8S C8 C5 SING Y N 6 J8S C10 C3 DOUB Y N 7 J8S C14 N13 SING N N 8 J8S C14 C15 SING N N 9 J8S C5 C4 DOUB Y N 10 J8S C5 S6 SING N N 11 J8S C3 O2 SING N N 12 J8S C3 C4 SING Y N 13 J8S N13 C25 SING N N 14 J8S O2 C1 SING N N 15 J8S S6 C7 SING N N 16 J8S C15 C16 SING N N 17 J8S C25 C24 SING N N 18 J8S C22 C23 DOUB Y N 19 J8S C22 C21 SING Y N 20 J8S C16 C24 SING N N 21 J8S C16 C17 SING N N 22 J8S C23 C18 SING Y N 23 J8S C21 C20 DOUB Y N 24 J8S C18 C17 SING N N 25 J8S C18 C19 DOUB Y N 26 J8S C20 C19 SING Y N 27 J8S C4 H1 SING N N 28 J8S C7 H2 SING N N 29 J8S C7 H3 SING N N 30 J8S C7 H4 SING N N 31 J8S C8 H5 SING N N 32 J8S C15 H6 SING N N 33 J8S C15 H7 SING N N 34 J8S C17 H8 SING N N 35 J8S C17 H9 SING N N 36 J8S C20 H10 SING N N 37 J8S C21 H11 SING N N 38 J8S C22 H12 SING N N 39 J8S C24 H13 SING N N 40 J8S C24 H14 SING N N 41 J8S C1 H15 SING N N 42 J8S C1 H16 SING N N 43 J8S C1 H17 SING N N 44 J8S C14 H18 SING N N 45 J8S C14 H19 SING N N 46 J8S C16 H20 SING N N 47 J8S C19 H21 SING N N 48 J8S C23 H22 SING N N 49 J8S C25 H23 SING N N 50 J8S C25 H24 SING N N 51 J8S C9 H25 SING N N 52 # # 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 J8S SMILES ACDLabs 12.01 "c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O" J8S InChI InChI 1.03 "InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3" J8S InChIKey InChI 1.03 OMGLGPKQUFSRNN-UHFFFAOYSA-N J8S SMILES_CANONICAL CACTVS 3.385 "COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3" J8S SMILES CACTVS 3.385 "COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3" J8S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC" J8S SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC" # # 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 J8S "SYSTEMATIC NAME" ACDLabs 12.01 "(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone" J8S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2-methoxy-4-methylsulfanyl-phenyl)-[4-(phenylmethyl)piperidin-1-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J8S "Create component" 2018-08-23 RCSB J8S "Initial release" 2019-04-17 RCSB ##