data_21J # _chem_comp.id 21J _chem_comp.name "N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 Cl2 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-16 _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 467.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21J _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 4M1O _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 21J C13 C13 C 0 1 Y N N 5.547 8.570 18.978 4.744 0.785 0.451 C13 21J 1 21J C15 C15 C 0 1 N N N 5.448 6.669 17.826 4.223 2.716 -0.543 C15 21J 2 21J C17 C17 C 0 1 N N N 4.521 5.555 18.246 3.769 4.116 -0.126 C17 21J 3 21J C21 C21 C 0 1 Y N N 6.193 10.272 20.652 4.897 -1.586 0.799 C21 21J 4 21J C22 C22 C 0 1 Y N N 7.243 9.438 21.067 3.713 -1.767 0.107 C22 21J 5 21J C26 C26 C 0 1 N N N 8.823 6.494 24.751 -2.993 0.311 0.865 C26 21J 6 21J C28 C28 C 0 1 N N N 10.733 6.871 28.679 -8.526 -0.667 1.945 C28 21J 7 21J O01 O01 O 0 1 N N N 6.789 5.933 28.792 -7.473 2.007 0.481 O01 21J 8 21J S02 S02 S 0 1 N N N 7.895 6.789 28.404 -6.851 0.742 0.305 S02 21J 9 21J N03 N03 N 0 1 N N N 7.824 7.175 26.784 -5.232 1.086 0.258 N03 21J 10 21J C04 C04 C 0 1 N N N 8.131 6.011 25.961 -4.259 0.008 0.061 C04 21J 11 21J C05 C05 C 0 1 N N N 6.960 5.127 25.676 -3.909 -0.097 -1.425 C05 21J 12 21J C06 C06 C 0 1 N N N 6.439 5.117 24.267 -2.918 -1.247 -1.632 C06 21J 13 21J N07 N07 N 0 1 N N N 7.439 5.355 23.253 -1.760 -1.038 -0.752 N07 21J 14 21J C08 C08 C 0 1 N N N 7.110 5.556 21.850 -0.509 -1.033 -1.253 C08 21J 15 21J C09 C09 C 0 1 N N N 8.216 5.880 20.861 0.669 -0.816 -0.338 C09 21J 16 21J O10 O10 O 0 1 N N N 8.494 7.275 20.798 1.877 -0.853 -1.100 O10 21J 17 21J C11 C11 C 0 1 Y N N 7.452 8.189 20.454 3.041 -0.674 -0.420 C11 21J 18 21J C12 C12 C 0 1 Y N N 6.567 7.781 19.389 3.554 0.606 -0.245 C12 21J 19 21J O14 O14 O 0 1 N N N 4.881 7.934 17.960 5.033 2.119 0.487 O14 21J 20 21J C16 C16 C 0 1 N N N 5.899 6.452 16.455 4.991 2.772 -1.865 C16 21J 21 21J O18 O18 O 0 1 N N N 6.554 6.634 18.639 3.094 1.828 -0.646 O18 21J 22 21J C19 C19 C 0 1 Y N N 5.362 9.850 19.628 5.412 -0.314 0.972 C19 21J 23 21J CL1 CL1 CL 0 0 N N N 4.054 10.896 19.081 6.899 -0.093 1.841 CL1 21J 24 21J CL2 CL2 CL 0 0 N N N 8.217 10.067 22.348 3.070 -3.365 -0.108 CL2 21J 25 21J O24 O24 O 0 1 N N N 5.940 5.515 21.467 -0.331 -1.201 -2.441 O24 21J 26 21J C25 C25 C 0 1 N N N 8.789 5.417 23.766 -1.992 -0.835 0.684 C25 21J 27 21J C27 C27 C 0 1 N N N 9.457 6.018 28.841 -7.054 -0.279 1.790 C27 21J 28 21J O29 O29 O 0 1 N N N 7.702 7.980 29.172 -7.079 -0.030 -0.866 O29 21J 29 21J H171 H171 H 0 0 N N N 5.027 4.587 18.116 4.643 4.749 0.033 H171 21J 30 21J H172 H172 H 0 0 N N N 4.246 5.686 19.303 3.148 4.546 -0.913 H172 21J 31 21J H173 H173 H 0 0 N N N 3.613 5.580 17.625 3.194 4.052 0.797 H173 21J 32 21J H211 H211 H 0 0 N N N 6.035 11.230 21.125 5.418 -2.439 1.208 H211 21J 33 21J H261 H261 H 0 0 N N N 8.310 7.382 24.354 -2.549 1.241 0.509 H261 21J 34 21J H262 H262 H 0 0 N N N 9.865 6.750 24.992 -3.247 0.409 1.921 H262 21J 35 21J H282 H282 H 0 0 N N N 11.611 6.280 28.980 -8.648 -1.280 2.838 H282 21J 36 21J H283 H283 H 0 0 N N N 10.839 7.176 27.627 -9.131 0.235 2.039 H283 21J 37 21J H1 H1 H 0 1 N N N 10.659 7.766 29.314 -8.847 -1.231 1.070 H1 21J 38 21J H031 H031 H 0 0 N N N 6.904 7.499 26.564 -4.927 2.001 0.361 H031 21J 39 21J H041 H041 H 0 0 N N N 8.856 5.402 26.521 -4.688 -0.934 0.401 H041 21J 40 21J H051 H051 H 0 0 N N N 7.253 4.097 25.929 -4.815 -0.289 -2.000 H051 21J 41 21J H052 H052 H 0 0 N N N 6.136 5.446 26.332 -3.457 0.837 -1.759 H052 21J 42 21J H061 H061 H 0 0 N N N 5.985 4.133 24.076 -3.400 -2.193 -1.383 H061 21J 43 21J H062 H062 H 0 0 N N N 5.670 5.899 24.180 -2.590 -1.264 -2.671 H062 21J 44 21J H091 H091 H 0 0 N N N 9.130 5.351 21.167 0.576 0.154 0.150 H091 21J 45 21J H092 H092 H 0 0 N N N 7.910 5.535 19.862 0.691 -1.602 0.417 H092 21J 46 21J H161 H161 H 0 0 N N N 6.574 7.268 16.157 5.868 3.408 -1.750 H161 21J 47 21J H162 H162 H 0 0 N N N 6.434 5.493 16.393 5.305 1.766 -2.145 H162 21J 48 21J H163 H163 H 0 0 N N N 5.029 6.431 15.782 4.345 3.180 -2.643 H163 21J 49 21J H251 H251 H 0 0 N N N 9.494 5.630 22.949 -1.052 -0.579 1.174 H251 21J 50 21J H252 H252 H 0 0 N N N 9.057 4.462 24.241 -2.398 -1.747 1.122 H252 21J 51 21J H271 H271 H 0 0 N N N 9.573 5.125 28.210 -6.733 0.285 2.666 H271 21J 52 21J H272 H272 H 0 0 N N N 9.393 5.715 29.897 -6.449 -1.181 1.697 H272 21J 53 # 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 21J C13 C12 DOUB Y N 1 21J C13 O14 SING N N 2 21J C13 C19 SING Y N 3 21J C15 C17 SING N N 4 21J C15 O14 SING N N 5 21J C15 C16 SING N N 6 21J C15 O18 SING N N 7 21J C21 C22 SING Y N 8 21J C21 C19 DOUB Y N 9 21J C22 C11 DOUB Y N 10 21J C22 CL2 SING N N 11 21J C26 C04 SING N N 12 21J C26 C25 SING N N 13 21J C28 C27 SING N N 14 21J O01 S02 DOUB N N 15 21J S02 N03 SING N N 16 21J S02 C27 SING N N 17 21J S02 O29 DOUB N N 18 21J N03 C04 SING N N 19 21J C04 C05 SING N N 20 21J C05 C06 SING N N 21 21J C06 N07 SING N N 22 21J N07 C08 SING N N 23 21J N07 C25 SING N N 24 21J C08 C09 SING N N 25 21J C08 O24 DOUB N N 26 21J C09 O10 SING N N 27 21J O10 C11 SING N N 28 21J C11 C12 SING Y N 29 21J C12 O18 SING N N 30 21J C19 CL1 SING N N 31 21J C17 H171 SING N N 32 21J C17 H172 SING N N 33 21J C17 H173 SING N N 34 21J C21 H211 SING N N 35 21J C26 H261 SING N N 36 21J C26 H262 SING N N 37 21J C28 H282 SING N N 38 21J C28 H283 SING N N 39 21J C28 H1 SING N N 40 21J N03 H031 SING N N 41 21J C04 H041 SING N N 42 21J C05 H051 SING N N 43 21J C05 H052 SING N N 44 21J C06 H061 SING N N 45 21J C06 H062 SING N N 46 21J C09 H091 SING N N 47 21J C09 H092 SING N N 48 21J C16 H161 SING N N 49 21J C16 H162 SING N N 50 21J C16 H163 SING N N 51 21J C25 H251 SING N N 52 21J C25 H252 SING N N 53 21J C27 H271 SING N N 54 21J C27 H272 SING N N 55 # 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 21J SMILES ACDLabs 12.01 "O=S(=O)(NC3CCN(C(=O)COc2c(Cl)cc(Cl)c1OC(Oc12)(C)C)CC3)CC" 21J InChI InChI 1.03 "InChI=1S/C18H24Cl2N2O6S/c1-4-29(24,25)21-11-5-7-22(8-6-11)14(23)10-26-15-12(19)9-13(20)16-17(15)28-18(2,3)27-16/h9,11,21H,4-8,10H2,1-3H3" 21J InChIKey InChI 1.03 HZLWQWJVRYNNLF-UHFFFAOYSA-N 21J SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2c(Cl)cc(Cl)c3OC(C)(C)Oc23" 21J SMILES CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2c(Cl)cc(Cl)c3OC(C)(C)Oc23" 21J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2c(cc(c3c2OC(O3)(C)C)Cl)Cl" 21J SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2c(cc(c3c2OC(O3)(C)C)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 21J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide" 21J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[[5,7-bis(chloranyl)-2,2-dimethyl-1,3-benzodioxol-4-yl]oxy]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 21J "Create component" 2013-08-16 RCSB 21J "Initial release" 2013-11-27 RCSB #