data_20H # _chem_comp.id 20H _chem_comp.name "1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 Cl2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-12 _chem_comp.pdbx_modified_date 2013-11-22 _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 391.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20H _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 4LV6 _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 20H CL1 CL1 CL 0 0 N N N 29.402 8.380 -9.726 -7.642 -2.261 -0.316 CL1 20H 1 20H CL2 CL2 CL 0 0 N N N 27.479 4.228 -7.097 -5.070 2.443 -0.977 CL2 20H 2 20H C02 C02 C 0 1 Y N N 29.430 6.701 -9.389 -6.194 -1.311 -0.197 C02 20H 3 20H C03 C03 C 0 1 Y N N 30.349 5.890 -10.039 -5.030 -1.882 0.284 C03 20H 4 20H C04 C04 C 0 1 Y N N 30.371 4.526 -9.760 -3.877 -1.127 0.380 C04 20H 5 20H C05 C05 C 0 1 Y N N 29.475 3.973 -8.834 -3.886 0.204 -0.007 C05 20H 6 20H O06 O06 O 0 1 N N N 29.484 2.631 -8.554 -2.752 0.948 0.086 O06 20H 7 20H C07 C07 C 0 1 N N N 30.190 1.724 -9.369 -1.587 0.294 0.592 C07 20H 8 20H C08 C08 C 0 1 N N N 31.648 1.639 -8.888 -0.437 1.268 0.622 C08 20H 9 20H N09 N09 N 0 1 N N N 32.513 0.688 -9.470 0.772 0.870 1.066 N09 20H 10 20H C10 C10 C 0 1 N N N 32.089 -0.244 -10.546 0.986 -0.512 1.517 C10 20H 11 20H C11 C11 C 0 1 N N N 32.918 -0.009 -11.813 2.178 -1.101 0.755 C11 20H 12 20H C12 C12 C 0 1 N N N 34.443 -0.044 -11.601 3.392 -0.186 0.931 C12 20H 13 20H C13 C13 C 0 1 N N N 35.135 0.398 -12.804 4.576 -0.780 0.211 C13 20H 14 20H N14 N14 N 0 1 N N N 36.138 -0.396 -13.323 5.764 -0.143 0.228 N14 20H 15 20H C15 C15 C 0 1 N N N 36.863 0.009 -14.538 6.914 -0.720 -0.472 C15 20H 16 20H C16 C16 C 0 1 N N N 37.390 -1.181 -15.321 8.128 0.194 -0.296 C16 20H 17 20H S17 S17 S 0 1 N N N 36.063 -1.737 -16.438 9.553 -0.520 -1.163 S17 20H 18 20H O18 O18 O 0 1 N N N 34.840 1.444 -13.375 4.459 -1.830 -0.385 O18 20H 19 20H C19 C19 C 0 1 N N N 34.781 0.804 -10.370 3.082 1.195 0.350 C19 20H 20 20H C20 C20 C 0 1 N N N 33.920 0.494 -9.145 1.902 1.808 1.102 C20 20H 21 20H O21 O21 O 0 1 N N N 32.065 2.375 -7.999 -0.600 2.410 0.248 O21 20H 22 20H C22 C22 C 0 1 Y N N 28.588 4.835 -8.213 -5.055 0.776 -0.491 C22 20H 23 20H C24 C24 C 0 1 Y N N 28.552 6.191 -8.460 -6.205 0.016 -0.590 C24 20H 24 20H H10 H10 H 0 1 N N N 32.233 -1.280 -10.206 1.194 -0.519 2.587 H10 20H 25 20H H20 H20 H 0 1 N N N 34.201 1.167 -8.321 1.614 2.745 0.626 H20 20H 26 20H H10A H10A H 0 0 N N N 31.026 -0.077 -10.772 0.094 -1.105 1.315 H10A 20H 27 20H H20A H20A H 0 0 N N N 34.084 -0.550 -8.838 2.189 1.994 2.137 H20A 20H 28 20H H11 H11 H 0 1 N N N 32.651 0.978 -12.219 2.407 -2.091 1.148 H11 20H 29 20H H11A H11A H 0 0 N N N 32.656 -0.789 -12.543 1.930 -1.177 -0.304 H11A 20H 30 20H H12 H12 H 0 1 N N N 34.730 -1.084 -11.386 3.624 -0.091 1.992 H12 20H 31 20H H03 H03 H 0 1 N N N 31.040 6.312 -10.754 -5.023 -2.919 0.586 H03 20H 32 20H H04 H04 H 0 1 N N N 31.084 3.888 -10.261 -2.968 -1.574 0.757 H04 20H 33 20H HN14 HN14 H 0 0 N N N 36.374 -1.255 -12.869 5.857 0.697 0.705 HN14 20H 34 20H H24 H24 H 0 1 N N N 27.856 6.833 -7.940 -7.114 0.459 -0.970 H24 20H 35 20H H15 H15 H 0 1 N N N 36.180 0.582 -15.183 7.136 -1.703 -0.058 H15 20H 36 20H H15A H15A H 0 0 N N N 37.712 0.645 -14.247 6.682 -0.816 -1.533 H15A 20H 37 20H H16 H16 H 0 1 N N N 37.664 -1.993 -14.631 7.906 1.177 -0.711 H16 20H 38 20H H16A H16A H 0 0 N N N 38.273 -0.884 -15.906 8.360 0.290 0.765 H16A 20H 39 20H H07 H07 H 0 1 N N N 29.723 0.730 -9.304 -1.783 -0.069 1.601 H07 20H 40 20H H07A H07A H 0 0 N N N 30.167 2.072 -10.412 -1.333 -0.547 -0.054 H07A 20H 41 20H H19 H19 H 0 1 N N N 34.642 1.863 -10.631 3.955 1.838 0.455 H19 20H 42 20H H19A H19A H 0 0 N N N 35.834 0.626 -10.106 2.827 1.097 -0.705 H19A 20H 43 20H HS17 HS17 H 0 0 N Y N 36.623 -2.742 -17.044 10.530 0.373 -0.927 HS17 20H 44 # 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 20H CL1 C02 SING N N 1 20H C22 CL2 SING N N 2 20H C03 C02 DOUB Y N 3 20H C02 C24 SING Y N 4 20H H03 C03 SING N N 5 20H C03 C04 SING Y N 6 20H H04 C04 SING N N 7 20H C04 C05 DOUB Y N 8 20H C05 O06 SING N N 9 20H C05 C22 SING Y N 10 20H C07 O06 SING N N 11 20H H07 C07 SING N N 12 20H C07 H07A SING N N 13 20H C07 C08 SING N N 14 20H N09 C08 SING N N 15 20H C08 O21 DOUB N N 16 20H C10 N09 SING N N 17 20H N09 C20 SING N N 18 20H C11 C10 SING N N 19 20H H10 C10 SING N N 20 20H C10 H10A SING N N 21 20H H11A C11 SING N N 22 20H H11 C11 SING N N 23 20H C11 C12 SING N N 24 20H C13 C12 SING N N 25 20H C12 H12 SING N N 26 20H C12 C19 SING N N 27 20H O18 C13 DOUB N N 28 20H N14 C13 SING N N 29 20H C15 N14 SING N N 30 20H N14 HN14 SING N N 31 20H C16 C15 SING N N 32 20H H15 C15 SING N N 33 20H C15 H15A SING N N 34 20H S17 C16 SING N N 35 20H H16A C16 SING N N 36 20H C16 H16 SING N N 37 20H S17 HS17 SING N N 38 20H H19A C19 SING N N 39 20H C19 H19 SING N N 40 20H C19 C20 SING N N 41 20H C20 H20 SING N N 42 20H C20 H20A SING N N 43 20H C24 C22 DOUB Y N 44 20H C24 H24 SING N N 45 # 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 20H SMILES ACDLabs 12.01 "O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl" 20H InChI InChI 1.03 "InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22)" 20H InChIKey InChI 1.03 GMAWQTHVIIUMFA-UHFFFAOYSA-N 20H SMILES_CANONICAL CACTVS 3.385 "SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl" 20H SMILES CACTVS 3.385 "SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl" 20H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS" 20H SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS" # 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 20H "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide" 20H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 20H "Create component" 2013-08-12 RCSB 20H "Modify leaving atom flag" 2013-08-15 RCSB 20H "Initial release" 2013-11-27 RCSB #