data_20G # _chem_comp.id 20G _chem_comp.name "N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 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 405.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20G _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 4LUC _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 20G CL1 CL1 CL 0 0 N N N 29.212 8.722 -9.424 7.335 -3.273 0.011 CL1 20G 1 20G CL2 CL2 CL 0 0 N N N 26.921 4.537 -7.194 5.983 1.905 0.749 CL2 20G 2 20G C02 C02 C 0 1 Y N N 29.200 7.072 -9.154 6.137 -2.016 -0.002 C02 20G 3 20G C03 C03 C 0 1 Y N N 28.157 6.505 -8.332 6.491 -0.721 0.335 C03 20G 4 20G C04 C04 C 0 1 Y N N 28.137 5.159 -8.137 5.539 0.281 0.325 C04 20G 5 20G C06 C06 C 0 1 Y N N 29.066 4.296 -8.732 4.228 -0.013 -0.025 C06 20G 6 20G O07 O07 O 0 1 N N N 28.910 2.938 -8.470 3.290 0.971 -0.037 O07 20G 7 20G C08 C08 C 0 1 N N N 29.729 2.039 -9.118 1.962 0.597 -0.406 C08 20G 8 20G C09 C09 C 0 1 N N N 31.060 1.978 -8.410 1.067 1.809 -0.363 C09 20G 9 20G N10 N10 N 0 1 N N N 32.054 1.075 -8.934 -0.239 1.695 -0.675 N10 20G 10 20G C11 C11 C 0 1 N N N 33.325 0.991 -8.211 -1.123 2.868 -0.637 C11 20G 11 20G C12 C12 C 0 1 N N N 34.497 0.861 -9.113 -2.331 2.546 0.249 C12 20G 12 20G C13 C13 C 0 1 N N N 34.294 -0.117 -10.195 -3.003 1.268 -0.257 C13 20G 13 20G N14 N14 N 0 1 N N N 35.472 -0.049 -10.973 -4.178 0.975 0.567 N14 20G 14 20G C15 C15 C 0 1 N N N 36.202 -1.217 -11.298 -5.192 0.247 0.061 C15 20G 15 20G C16 C16 C 0 1 N N N 37.478 -1.016 -12.088 -6.401 -0.054 0.910 C16 20G 16 20G C17 C17 C 0 1 N N N 37.998 -2.202 -12.787 -7.396 -0.891 0.102 C17 20G 17 20G C18 C18 C 0 1 N N N 38.238 -2.017 -14.267 -8.623 -1.196 0.964 C18 20G 18 20G S19 S19 S 0 1 N N N 36.904 -1.878 -15.400 -9.802 -2.188 0.006 S19 20G 19 20G O20 O20 O 0 1 N N N 35.881 -2.341 -10.919 -5.133 -0.167 -1.077 O20 20G 20 20G C21 C21 C 0 1 N N N 33.022 0.133 -10.960 -2.016 0.101 -0.171 C21 20G 21 20G C22 C22 C 0 1 N N N 31.847 0.214 -10.049 -0.804 0.396 -1.067 C22 20G 22 20G O23 O23 O 0 1 N N N 31.340 2.630 -7.417 1.523 2.888 -0.046 O23 20G 23 20G C24 C24 C 0 1 Y N N 30.083 4.840 -9.530 3.877 -1.311 -0.363 C24 20G 24 20G C25 C25 C 0 1 Y N N 30.122 6.230 -9.726 4.832 -2.309 -0.356 C25 20G 25 20G H11 H11 H 0 1 N N N 33.446 1.903 -7.608 -0.583 3.719 -0.224 H11 20G 26 20G H21 H21 H 0 1 N N N 33.115 1.082 -11.509 -1.688 -0.021 0.861 H21 20G 27 20G H11A H11A H 0 0 N N N 33.294 0.114 -7.548 -1.460 3.104 -1.647 H11A 20G 28 20G H21A H21A H 0 0 N N N 32.866 -0.690 -11.673 -2.503 -0.813 -0.509 H21A 20G 29 20G H12 H12 H 0 1 N N N 34.701 1.843 -9.564 -1.999 2.401 1.277 H12 20G 30 20G H22 H22 H 0 1 N N N 30.986 0.588 -10.623 -1.119 0.428 -2.109 H22 20G 31 20G H12A H12A H 0 0 N N N 35.364 0.545 -8.515 -3.041 3.372 0.208 H12A 20G 32 20G H22A H22A H 0 0 N N N 31.627 -0.796 -9.673 -0.053 -0.383 -0.934 H22A 20G 33 20G H03 H03 H 0 1 N N N 27.407 7.138 -7.881 7.511 -0.494 0.608 H03 20G 34 20G H13 H13 H 0 1 N N N 34.222 -1.117 -9.743 -3.312 1.406 -1.293 H13 20G 35 20G HN14 HN14 H 0 0 N N N 35.795 0.839 -11.299 -4.226 1.306 1.478 HN14 20G 36 20G H24 H24 H 0 1 N N N 30.824 4.200 -9.986 2.857 -1.541 -0.635 H24 20G 37 20G H25 H25 H 0 1 N N N 30.901 6.650 -10.345 4.560 -3.319 -0.623 H25 20G 38 20G H16 H16 H 0 1 N N N 38.255 -0.669 -11.390 -6.094 -0.610 1.795 H16 20G 39 20G H16A H16A H 0 0 N N N 37.288 -0.238 -12.842 -6.874 0.880 1.213 H16A 20G 40 20G H17 H17 H 0 1 N N N 38.953 -2.482 -12.319 -7.703 -0.335 -0.784 H17 20G 41 20G H17A H17A H 0 0 N N N 37.273 -3.019 -12.658 -6.923 -1.825 -0.201 H17A 20G 42 20G H08 H08 H 0 1 N N N 29.262 1.043 -9.109 1.967 0.186 -1.416 H08 20G 43 20G H18 H18 H 0 1 N N N 38.836 -2.880 -14.595 -8.315 -1.752 1.849 H18 20G 44 20G H08A H08A H 0 0 N N N 29.880 2.363 -10.158 1.589 -0.155 0.290 H08A 20G 45 20G H18A H18A H 0 0 N N N 38.833 -1.098 -14.373 -9.095 -0.262 1.267 H18A 20G 46 20G HS19 HS19 H 0 0 N Y N 37.525 -1.736 -16.533 -10.812 -2.377 0.874 HS19 20G 47 # 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 20G CL1 C02 SING N N 1 20G C04 CL2 SING N N 2 20G C25 C02 DOUB Y N 3 20G C02 C03 SING Y N 4 20G C03 C04 DOUB Y N 5 20G C03 H03 SING N N 6 20G C06 C04 SING Y N 7 20G C24 C06 DOUB Y N 8 20G C06 O07 SING N N 9 20G C08 O07 SING N N 10 20G H08 C08 SING N N 11 20G C08 H08A SING N N 12 20G C08 C09 SING N N 13 20G N10 C09 SING N N 14 20G C09 O23 DOUB N N 15 20G C22 N10 SING N N 16 20G N10 C11 SING N N 17 20G C12 C11 SING N N 18 20G C11 H11 SING N N 19 20G C11 H11A SING N N 20 20G C13 C12 SING N N 21 20G H12 C12 SING N N 22 20G C12 H12A SING N N 23 20G N14 C13 SING N N 24 20G C21 C13 SING N N 25 20G C13 H13 SING N N 26 20G C15 N14 SING N N 27 20G HN14 N14 SING N N 28 20G C16 C15 SING N N 29 20G C15 O20 DOUB N N 30 20G C17 C16 SING N N 31 20G H16A C16 SING N N 32 20G C16 H16 SING N N 33 20G C18 C17 SING N N 34 20G C17 H17 SING N N 35 20G C17 H17A SING N N 36 20G S19 C18 SING N N 37 20G H18A C18 SING N N 38 20G H18 C18 SING N N 39 20G S19 HS19 SING N N 40 20G H21 C21 SING N N 41 20G H21A C21 SING N N 42 20G C21 C22 SING N N 43 20G H22A C22 SING N N 44 20G C22 H22 SING N N 45 20G H24 C24 SING N N 46 20G C25 C24 SING Y N 47 20G H25 C25 SING N N 48 # 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 20G SMILES ACDLabs 12.01 "O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl" 20G InChI InChI 1.03 "InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)" 20G InChIKey InChI 1.03 ZPXCEHMKUTXHRZ-UHFFFAOYSA-N 20G SMILES_CANONICAL CACTVS 3.385 "SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl" 20G SMILES CACTVS 3.385 "SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl" 20G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS" 20G SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS" # 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 20G "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide" 20G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]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 20G "Create component" 2013-08-12 RCSB 20G "Modify leaving atom flag" 2013-08-15 RCSB 20G "Initial release" 2013-11-27 RCSB #