data_21S # _chem_comp.id 21S _chem_comp.name "N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 Cl2 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-21 _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 452.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21S _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 4M1Y _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 21S C10 C10 C 0 1 N N N 14.354 5.751 186.839 4.078 0.023 -0.035 C10 21S 1 21S C13 C13 C 0 1 N N N 16.016 5.864 189.844 6.758 0.342 -1.933 C13 21S 2 21S C17 C17 C 0 1 N N N 15.477 6.011 185.875 2.790 0.652 -0.570 C17 21S 3 21S C20 C20 C 0 1 Y N N 13.899 8.585 181.590 -3.640 0.740 0.610 C20 21S 4 21S C24 C24 C 0 1 Y N N 12.977 9.722 181.504 -4.852 1.150 -0.093 C24 21S 5 21S CL1 CL1 CL 0 0 N N N 12.518 6.173 178.713 -3.403 -3.136 -0.388 CL1 21S 6 21S C02 C02 C 0 1 Y N N 12.728 7.483 179.797 -3.936 -1.489 -0.258 C02 21S 7 21S C03 C03 C 0 1 Y N N 13.750 7.509 180.737 -3.214 -0.613 0.496 C03 21S 8 21S N04 N04 N 0 1 N N N 14.645 6.350 180.790 -2.059 -1.041 1.153 N04 21S 9 21S C05 C05 C 0 1 N N N 15.061 5.774 182.054 -0.859 -0.741 0.360 C05 21S 10 21S C06 C06 C 0 1 N N N 13.963 5.254 182.876 0.351 -1.330 1.037 C06 21S 11 21S N07 N07 N 0 1 N N N 14.227 4.854 184.221 1.572 -1.179 0.486 N07 21S 12 21S C08 C08 C 0 1 N N N 13.198 4.394 185.124 2.761 -1.748 1.135 C08 21S 13 21S C09 C09 C 0 1 N N N 13.067 5.494 186.119 3.802 -0.638 1.317 C09 21S 14 21S N11 N11 N 0 1 N N N 14.306 6.920 187.755 5.097 1.063 0.130 N11 21S 15 21S S12 S12 S 0 1 N N N 14.408 6.519 189.371 6.690 0.714 -0.159 S12 21S 16 21S C14 C14 C 0 1 N N N 17.195 6.797 189.752 8.196 -0.000 -2.327 C14 21S 17 21S O15 O15 O 0 1 N N N 14.096 7.665 190.215 6.937 -0.457 0.607 O15 21S 18 21S O16 O16 O 0 1 N N N 13.360 5.527 189.682 7.371 1.930 0.122 O16 21S 19 21S C18 C18 C 0 1 N N N 15.529 4.949 184.846 1.738 -0.443 -0.774 C18 21S 20 21S O19 O19 O 0 1 N N N 12.821 5.202 182.402 0.227 -1.940 2.078 O19 21S 21 21S N21 N21 N 0 1 Y N N 14.843 8.839 182.598 -3.122 1.760 1.274 N21 21S 22 21S S22 S22 S 0 1 Y N N 14.561 10.209 183.222 -4.004 3.022 1.056 S22 21S 23 21S N23 N23 N 0 1 Y N N 13.323 10.704 182.453 -5.100 2.432 0.122 N23 21S 24 21S C25 C25 C 0 1 Y N N 11.987 9.668 180.557 -5.552 0.183 -0.859 C25 21S 25 21S CL2 CL2 CL 0 0 N N N 10.861 10.977 180.377 -6.998 0.630 -1.710 CL2 21S 26 21S C27 C27 C 0 1 Y N N 11.841 8.603 179.708 -5.092 -1.092 -0.928 C27 21S 27 21S H101 H101 H 0 0 N N N 14.605 4.857 187.428 4.436 -0.727 -0.740 H101 21S 28 21S H131 H131 H 0 0 N N N 15.942 5.527 190.889 6.110 -0.507 -2.151 H131 21S 29 21S H132 H132 H 0 0 N N N 16.226 5.001 189.195 6.423 1.210 -2.499 H132 21S 30 21S H171 H171 H 0 0 N N N 15.317 6.983 185.385 2.418 1.385 0.146 H171 21S 31 21S H172 H172 H 0 0 N N N 16.430 6.030 186.425 2.993 1.143 -1.522 H172 21S 32 21S H041 H041 H 0 0 N N N 14.190 5.618 180.282 -1.995 -0.634 2.074 H041 21S 33 21S H051 H051 H 0 0 N N N 15.754 4.946 181.843 -0.965 -1.172 -0.635 H051 21S 34 21S H052 H052 H 0 0 N N N 15.583 6.552 182.631 -0.740 0.339 0.278 H052 21S 35 21S H081 H081 H 0 0 N N N 12.250 4.238 184.588 2.487 -2.155 2.108 H081 21S 36 21S H082 H082 H 0 0 N N N 13.500 3.457 185.615 3.176 -2.538 0.509 H082 21S 37 21S H091 H091 H 0 0 N N N 12.297 5.219 186.854 4.725 -1.066 1.709 H091 21S 38 21S H092 H092 H 0 0 N N N 12.763 6.412 185.596 3.420 0.107 2.015 H092 21S 39 21S H111 H111 H 0 0 N N N 15.070 7.526 187.532 4.839 1.956 0.408 H111 21S 40 21S H141 H141 H 0 0 N N N 18.107 6.269 190.069 8.237 -0.224 -3.393 H141 21S 41 21S H142 H142 H 0 0 N N N 17.312 7.139 188.713 8.844 0.849 -2.109 H142 21S 42 21S H1 H1 H 0 1 N Y N 17.028 7.665 190.407 8.532 -0.869 -1.760 H1 21S 43 21S H181 H181 H 0 0 N N N 16.287 5.202 184.090 0.789 0.011 -1.061 H181 21S 44 21S H182 H182 H 0 0 N N N 15.786 3.988 185.316 2.069 -1.127 -1.556 H182 21S 45 21S H271 H271 H 0 0 N N N 11.054 8.608 178.969 -5.636 -1.817 -1.515 H271 21S 46 # 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 21S C10 C17 SING N N 1 21S C10 C09 SING N N 2 21S C10 N11 SING N N 3 21S C13 S12 SING N N 4 21S C13 C14 SING N N 5 21S C17 C18 SING N N 6 21S C20 C24 SING Y N 7 21S C20 C03 SING Y N 8 21S C20 N21 DOUB Y N 9 21S C24 N23 DOUB Y N 10 21S C24 C25 SING Y N 11 21S CL1 C02 SING N N 12 21S C02 C03 DOUB Y N 13 21S C02 C27 SING Y N 14 21S C03 N04 SING N N 15 21S N04 C05 SING N N 16 21S C05 C06 SING N N 17 21S C06 N07 SING N N 18 21S C06 O19 DOUB N N 19 21S N07 C08 SING N N 20 21S N07 C18 SING N N 21 21S C08 C09 SING N N 22 21S N11 S12 SING N N 23 21S S12 O15 DOUB N N 24 21S S12 O16 DOUB N N 25 21S N21 S22 SING Y N 26 21S S22 N23 SING Y N 27 21S C25 CL2 SING N N 28 21S C25 C27 DOUB Y N 29 21S C10 H101 SING N N 30 21S C13 H131 SING N N 31 21S C13 H132 SING N N 32 21S C17 H171 SING N N 33 21S C17 H172 SING N N 34 21S N04 H041 SING N N 35 21S C05 H051 SING N N 36 21S C05 H052 SING N N 37 21S C08 H081 SING N N 38 21S C08 H082 SING N N 39 21S C09 H091 SING N N 40 21S C09 H092 SING N N 41 21S N11 H111 SING N N 42 21S C14 H141 SING N N 43 21S C14 H142 SING N N 44 21S C14 H1 SING N N 45 21S C18 H181 SING N N 46 21S C18 H182 SING N N 47 21S C27 H271 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 21S SMILES ACDLabs 12.01 "O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsnc12)CC3)CC" 21S InChI InChI 1.03 "InChI=1S/C15H19Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h7,9,18,21H,2-6,8H2,1H3" 21S InChIKey InChI 1.03 YIZDVHQIBSLIHU-UHFFFAOYSA-N 21S SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2c(Cl)cc(Cl)c3nsnc23" 21S SMILES CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2c(Cl)cc(Cl)c3nsnc23" 21S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2c(cc(c3c2nsn3)Cl)Cl" 21S SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2c(cc(c3c2nsn3)Cl)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 21S "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide" 21S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[[5,7-bis(chloranyl)-2,1,3-benzothiadiazol-4-yl]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 21S "Create component" 2013-08-21 RCSB 21S "Initial release" 2013-11-27 RCSB #