data_F1I # _chem_comp.id F1I _chem_comp.name "N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-19 _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 352.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1I _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 2ZJI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 F1I C28 C28 C 0 1 N N N 79.809 34.305 16.342 -3.072 3.674 0.865 C28 F1I 1 F1I C27 C27 C 0 1 N N N 77.752 38.214 21.607 -5.458 -2.655 -1.452 C27 F1I 2 F1I O25 O25 O 0 1 N N N 78.652 34.949 16.875 -3.053 2.255 1.029 O25 F1I 3 F1I C16 C16 C 0 1 Y N N 78.829 37.482 19.541 -4.606 -0.600 -0.615 C16 F1I 4 F1I C17 C17 C 0 1 Y N N 78.922 38.641 18.768 -5.347 0.042 -1.597 C17 F1I 5 F1I C20 C20 C 0 1 Y N N 78.743 36.154 17.527 -3.807 1.525 0.165 C20 F1I 6 F1I C15 C15 C 0 1 Y N N 78.729 36.233 18.923 -3.835 0.142 0.267 C15 F1I 7 F1I C12 C12 C 0 1 N N N 77.258 33.198 19.001 -0.962 -1.745 1.734 C12 F1I 8 F1I C13 C13 C 0 1 N N N 76.043 32.372 19.419 0.364 -2.165 1.095 C13 F1I 9 F1I C14 C14 C 0 1 N N N 78.640 34.980 19.785 -3.030 -0.552 1.335 C14 F1I 10 F1I C10 C10 C 0 1 N N N 76.196 35.250 19.765 -0.934 0.364 0.541 C10 F1I 11 F1I C9 C9 C 0 1 N N N 74.961 34.469 20.214 0.392 0.007 -0.133 C9 F1I 12 F1I C7 C7 C 0 1 N N N 69.644 32.227 17.815 7.173 -0.255 -0.936 C7 F1I 13 F1I C5 C5 C 0 1 N N N 71.396 31.594 19.501 4.806 -0.916 -0.484 C5 F1I 14 F1I C6 C6 C 0 1 N N N 70.406 32.667 19.059 5.872 0.154 -0.242 C6 F1I 15 F1I C3 C3 C 0 1 N N N 72.769 31.896 18.946 3.525 -0.513 0.200 C3 F1I 16 F1I C1 C1 C 0 1 N N N 74.777 33.221 19.353 1.195 -0.917 0.787 C1 F1I 17 F1I O4 O4 O 0 1 N N N 73.035 31.631 17.781 3.470 0.528 0.820 O4 F1I 18 F1I S8 S8 S 0 1 N N N 68.082 31.451 18.306 8.437 1.013 -0.649 S8 F1I 19 F1I N2 N2 N 0 1 N N N 73.634 32.446 19.798 2.440 -1.309 0.122 N2 F1I 20 F1I N11 N11 N 0 1 N N N 77.331 34.333 19.925 -1.692 -0.864 0.814 N11 F1I 21 F1I O26 O26 O 0 1 N N N 78.832 37.589 20.911 -4.639 -1.955 -0.514 O26 F1I 22 F1I C18 C18 C 0 1 Y N N 78.922 38.564 17.379 -5.317 1.420 -1.696 C18 F1I 23 F1I C19 C19 C 0 1 Y N N 78.830 37.320 16.765 -4.550 2.162 -0.818 C19 F1I 24 F1I H28 H28 H 0 1 N N N 79.673 34.139 15.263 -2.708 3.930 -0.130 H28 F1I 25 F1I H28A H28A H 0 0 N N N 80.691 34.941 16.507 -4.092 4.041 0.985 H28A F1I 26 F1I H28B H28B H 0 0 N N N 79.955 33.338 16.846 -2.430 4.135 1.616 H28B F1I 27 F1I H27 H27 H 0 1 N N N 78.036 38.375 22.657 -5.113 -2.445 -2.465 H27 F1I 28 F1I H27A H27A H 0 0 N N N 77.524 39.182 21.137 -5.395 -3.726 -1.262 H27A F1I 29 F1I H27B H27B H 0 0 N N N 76.864 37.566 21.563 -6.493 -2.328 -1.347 H27B F1I 30 F1I H17 H17 H 0 1 N N N 78.994 39.604 19.252 -5.947 -0.536 -2.284 H17 F1I 31 F1I H12 H12 H 0 1 N N N 78.174 32.592 19.064 -1.562 -2.632 1.941 H12 F1I 32 F1I H12A H12A H 0 0 N N N 77.164 33.541 17.960 -0.764 -1.215 2.665 H12A F1I 33 F1I H13 H13 H 0 1 N N N 75.938 31.513 18.739 0.913 -2.807 1.785 H13 F1I 34 F1I H13A H13A H 0 0 N N N 76.186 32.022 20.452 0.167 -2.708 0.171 H13A F1I 35 F1I H14 H14 H 0 1 N N N 79.314 34.237 19.334 -2.939 0.100 2.203 H14 F1I 36 F1I H14A H14A H 0 0 N N N 78.895 35.319 20.800 -3.531 -1.476 1.625 H14A F1I 37 F1I H10 H10 H 0 1 N N N 76.096 35.565 18.716 -0.737 0.885 1.478 H10 F1I 38 F1I H10A H10A H 0 0 N N N 76.331 36.166 20.359 -1.515 1.009 -0.118 H10A F1I 39 F1I H9 H9 H 0 1 N N N 75.087 34.167 21.264 0.195 -0.502 -1.077 H9 F1I 40 F1I H9A H9A H 0 1 N N N 74.074 35.111 20.106 0.961 0.917 -0.322 H9A F1I 41 F1I H7 H7 H 0 1 N N N 69.435 33.103 17.184 7.516 -1.208 -0.532 H7 F1I 42 F1I H7A H7A H 0 1 N N N 70.251 31.504 17.250 6.997 -0.357 -2.007 H7A F1I 43 F1I H5 H5 H 0 1 N N N 71.444 31.575 20.600 4.630 -1.018 -1.555 H5 F1I 44 F1I H5A H5A H 0 1 N N N 71.061 30.616 19.124 5.149 -1.869 -0.080 H5A F1I 45 F1I H6 H6 H 0 1 N N N 70.958 33.591 18.832 6.048 0.256 0.829 H6 F1I 46 F1I H6A H6A H 0 1 N N N 69.684 32.836 19.872 5.529 1.107 -0.645 H6A F1I 47 F1I H1 H1 H 0 1 N N N 74.592 33.532 18.314 1.426 -0.394 1.716 H1 F1I 48 F1I HS8 HS8 H 0 1 N N N 68.075 31.265 19.593 9.506 0.529 -1.305 HS8 F1I 49 F1I HN2 HN2 H 0 1 N N N 73.490 32.320 20.780 2.484 -2.141 -0.373 HN2 F1I 50 F1I H18 H18 H 0 1 N N N 78.993 39.462 16.783 -5.894 1.918 -2.461 H18 F1I 51 F1I H19 H19 H 0 1 N N N 78.826 37.255 15.687 -4.529 3.239 -0.898 H19 F1I 52 # # 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 F1I C28 O25 SING N N 1 F1I C27 O26 SING N N 2 F1I O25 C20 SING N N 3 F1I C16 C17 DOUB Y N 4 F1I C16 C15 SING Y N 5 F1I C16 O26 SING N N 6 F1I C17 C18 SING Y N 7 F1I C20 C15 DOUB Y N 8 F1I C20 C19 SING Y N 9 F1I C15 C14 SING N N 10 F1I C12 C13 SING N N 11 F1I C12 N11 SING N N 12 F1I C13 C1 SING N N 13 F1I C14 N11 SING N N 14 F1I C10 C9 SING N N 15 F1I C10 N11 SING N N 16 F1I C9 C1 SING N N 17 F1I C7 C6 SING N N 18 F1I C7 S8 SING N N 19 F1I C5 C6 SING N N 20 F1I C5 C3 SING N N 21 F1I C3 O4 DOUB N N 22 F1I C3 N2 SING N N 23 F1I C1 N2 SING N N 24 F1I C18 C19 DOUB Y N 25 F1I C28 H28 SING N N 26 F1I C28 H28A SING N N 27 F1I C28 H28B SING N N 28 F1I C27 H27 SING N N 29 F1I C27 H27A SING N N 30 F1I C27 H27B SING N N 31 F1I C17 H17 SING N N 32 F1I C12 H12 SING N N 33 F1I C12 H12A SING N N 34 F1I C13 H13 SING N N 35 F1I C13 H13A SING N N 36 F1I C14 H14 SING N N 37 F1I C14 H14A SING N N 38 F1I C10 H10 SING N N 39 F1I C10 H10A SING N N 40 F1I C9 H9 SING N N 41 F1I C9 H9A SING N N 42 F1I C7 H7 SING N N 43 F1I C7 H7A SING N N 44 F1I C5 H5 SING N N 45 F1I C5 H5A SING N N 46 F1I C6 H6 SING N N 47 F1I C6 H6A SING N N 48 F1I C1 H1 SING N N 49 F1I S8 HS8 SING N N 50 F1I N2 HN2 SING N N 51 F1I C18 H18 SING N N 52 F1I C19 H19 SING N N 53 # # 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 F1I SMILES ACDLabs 10.04 "O=C(NC2CCN(Cc1c(OC)cccc1OC)CC2)CCCS" F1I SMILES_CANONICAL CACTVS 3.341 "COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS" F1I SMILES CACTVS 3.341 "COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS" F1I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC" F1I SMILES "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC" F1I InChI InChI 1.03 "InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)" F1I InChIKey InChI 1.03 MUDVORCZGBAHNA-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 F1I "SYSTEMATIC NAME" ACDLabs 10.04 "N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide" F1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl]-4-sulfanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1I "Create component" 2008-03-19 PDBJ F1I "Modify aromatic_flag" 2011-06-04 RCSB F1I "Modify descriptor" 2011-06-04 RCSB F1I "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F1I _pdbx_chem_comp_synonyms.name "N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##