data_21K # _chem_comp.id 21K _chem_comp.name "N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 Cl2 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-19 _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 394.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21K _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 4M1S _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 21K C13 C13 C 0 1 Y N N 6.165 10.317 20.471 4.595 -2.072 -0.194 C13 21K 1 21K C17 C17 C 0 1 Y N N 6.154 8.301 18.544 4.927 0.652 0.182 C17 21K 2 21K C20 C20 C 0 1 N N N 6.570 5.559 24.398 -2.082 2.368 -0.665 C20 21K 3 21K C21 C21 C 0 1 N N N 6.798 6.391 25.611 -3.208 2.019 0.312 C21 21K 4 21K C22 C22 C 0 1 N N N 9.943 6.185 29.027 -5.489 -2.177 -0.092 C22 21K 5 21K O01 O01 O 0 1 N N N 7.300 6.093 28.857 -7.028 -0.647 1.461 O01 21K 6 21K S02 S02 S 0 1 N N N 8.425 6.980 28.635 -6.172 -0.550 0.330 S02 21K 7 21K N03 N03 N 0 1 N N N 8.399 7.481 27.070 -4.870 0.315 0.877 N03 21K 8 21K C04 C04 C 0 1 N N N 8.183 6.401 26.145 -3.771 0.639 -0.036 C04 21K 9 21K C05 C05 C 0 1 N N N 9.215 6.536 25.078 -2.668 -0.413 0.101 C05 21K 10 21K C06 C06 C 0 1 N N N 8.896 5.852 23.807 -1.536 -0.091 -0.879 C06 21K 11 21K N07 N07 N 0 1 N N N 7.526 5.917 23.363 -1.086 1.288 -0.646 N07 21K 12 21K C08 C08 C 0 1 N N N 7.214 6.291 22.024 0.214 1.557 -0.418 C08 21K 13 21K C09 C09 C 0 1 N N N 8.295 6.661 21.059 1.224 0.438 -0.401 C09 21K 14 21K N10 N10 N 0 1 N N N 7.876 7.095 19.773 2.556 0.986 -0.134 N10 21K 15 21K C11 C11 C 0 1 Y N N 6.999 8.223 19.641 3.663 0.134 -0.071 C11 21K 16 21K C12 C12 C 0 1 Y N N 7.017 9.222 20.606 3.500 -1.232 -0.258 C12 21K 17 21K C14 C14 C 0 1 Y N N 5.334 10.395 19.378 5.853 -1.554 0.057 C14 21K 18 21K CL1 CL1 CL 0 0 N N N 4.261 11.744 19.163 7.226 -2.613 0.137 CL1 21K 19 21K C16 C16 C 0 1 Y N N 5.316 9.401 18.420 6.019 -0.193 0.245 C16 21K 20 21K CL2 CL2 CL 0 0 N N N 6.139 7.052 17.336 5.135 2.360 0.417 CL2 21K 21 21K O19 O19 O 0 1 N N N 6.038 6.332 21.665 0.573 2.700 -0.226 O19 21K 22 21K C23 C23 C 0 1 N N N 11.213 6.970 28.895 -6.608 -3.080 -0.615 C23 21K 23 21K O24 O24 O 0 1 N N N 8.190 8.109 29.496 -6.583 0.138 -0.843 O24 21K 24 21K H131 H131 H 0 0 N N N 6.158 11.097 21.218 4.468 -3.136 -0.335 H131 21K 25 21K H201 H201 H 0 0 N N N 6.693 4.497 24.656 -2.490 2.471 -1.671 H201 21K 26 21K H202 H202 H 0 0 N N N 5.549 5.730 24.026 -1.612 3.304 -0.362 H202 21K 27 21K H211 H211 H 0 0 N N N 6.526 7.428 25.364 -2.816 2.005 1.329 H211 21K 28 21K H212 H212 H 0 0 N N N 6.134 6.017 26.405 -4.000 2.764 0.237 H212 21K 29 21K H221 H221 H 0 0 N N N 9.875 5.850 30.073 -4.726 -2.062 -0.861 H221 21K 30 21K H222 H222 H 0 0 N N N 10.032 5.309 28.367 -5.045 -2.626 0.796 H222 21K 31 21K H031 H031 H 0 0 N N N 7.663 8.149 26.960 -4.836 0.608 1.801 H031 21K 32 21K H041 H041 H 0 0 N N N 8.355 5.448 26.667 -4.140 0.646 -1.062 H041 21K 33 21K H051 H051 H 0 0 N N N 9.347 7.607 24.865 -2.281 -0.404 1.120 H051 21K 34 21K H052 H052 H 0 0 N N N 10.158 6.120 25.462 -3.075 -1.399 -0.124 H052 21K 35 21K H061 H061 H 0 0 N N N 9.523 6.299 23.021 -0.705 -0.779 -0.717 H061 21K 36 21K H062 H062 H 0 0 N N N 9.158 4.790 23.925 -1.899 -0.189 -1.902 H062 21K 37 21K H091 H091 H 0 0 N N N 8.882 7.474 21.511 0.962 -0.276 0.380 H091 21K 38 21K H092 H092 H 0 0 N N N 8.936 5.778 20.921 1.225 -0.065 -1.368 H092 21K 39 21K H101 H101 H 0 0 N N N 8.705 7.314 19.259 2.671 1.940 -0.002 H101 21K 40 21K H121 H121 H 0 0 N N N 7.684 9.151 21.452 2.519 -1.638 -0.455 H121 21K 41 21K H161 H161 H 0 0 N N N 4.650 9.479 17.574 7.002 0.209 0.441 H161 21K 42 21K H231 H231 H 0 0 N N N 12.067 6.336 29.175 -7.052 -2.630 -1.504 H231 21K 43 21K H232 H232 H 0 0 N N N 11.330 7.305 27.854 -6.198 -4.057 -0.869 H232 21K 44 21K H2 H2 H 0 1 N Y N 11.173 7.846 29.559 -7.372 -3.195 0.154 H2 21K 45 # 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 21K C13 C12 DOUB Y N 1 21K C13 C14 SING Y N 2 21K C17 C11 DOUB Y N 3 21K C17 C16 SING Y N 4 21K C17 CL2 SING N N 5 21K C20 C21 SING N N 6 21K C20 N07 SING N N 7 21K C21 C04 SING N N 8 21K C22 S02 SING N N 9 21K C22 C23 SING N N 10 21K O01 S02 DOUB N N 11 21K S02 N03 SING N N 12 21K S02 O24 DOUB N N 13 21K N03 C04 SING N N 14 21K C04 C05 SING N N 15 21K C05 C06 SING N N 16 21K C06 N07 SING N N 17 21K N07 C08 SING N N 18 21K C08 C09 SING N N 19 21K C08 O19 DOUB N N 20 21K C09 N10 SING N N 21 21K N10 C11 SING N N 22 21K C11 C12 SING Y N 23 21K C14 CL1 SING N N 24 21K C14 C16 DOUB Y N 25 21K C13 H131 SING N N 26 21K C20 H201 SING N N 27 21K C20 H202 SING N N 28 21K C21 H211 SING N N 29 21K C21 H212 SING N N 30 21K C22 H221 SING N N 31 21K C22 H222 SING N N 32 21K N03 H031 SING N N 33 21K C04 H041 SING N N 34 21K C05 H051 SING N N 35 21K C05 H052 SING N N 36 21K C06 H061 SING N N 37 21K C06 H062 SING N N 38 21K C09 H091 SING N N 39 21K C09 H092 SING N N 40 21K N10 H101 SING N N 41 21K C12 H121 SING N N 42 21K C16 H161 SING N N 43 21K C23 H231 SING N N 44 21K C23 H232 SING N N 45 21K C23 H2 SING N N 46 # 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 21K SMILES ACDLabs 12.01 "O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl" 21K InChI InChI 1.03 "InChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3" 21K InChIKey InChI 1.03 QFWUINADTOYHEQ-UHFFFAOYSA-N 21K SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl" 21K SMILES CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl" 21K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl" 21K SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl" # 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 21K "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide" 21K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[(2,4-dichlorophenyl)amino]ethanoyl]piperidin-4-yl]ethanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 21K "Create component" 2013-08-19 RCSB 21K "Initial release" 2013-11-27 RCSB #