data_21M # _chem_comp.id 21M _chem_comp.name "N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 Cl2 N2 O4 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 395.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21M _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 4M1T _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 21M CL1 CL1 CL 0 0 N N N 4.243 11.687 18.907 -7.564 2.144 -0.110 CL1 21M 1 21M CL2 CL2 CL 0 0 N N N 5.926 7.049 16.696 -4.953 -2.568 -0.508 CL2 21M 2 21M C02 C02 C 0 1 Y N N 5.140 10.272 18.994 -6.087 1.235 -0.045 C02 21M 3 21M C03 C03 C 0 1 Y N N 5.884 9.998 20.156 -4.893 1.875 0.235 C03 21M 4 21M C04 C04 C 0 1 Y N N 6.629 8.834 20.239 -3.716 1.153 0.287 C04 21M 5 21M C05 C05 C 0 1 Y N N 6.644 7.903 19.150 -3.731 -0.214 0.059 C05 21M 6 21M O06 O06 O 0 1 N N N 7.413 6.689 19.212 -2.574 -0.926 0.111 O06 21M 7 21M C07 C07 C 0 1 N N N 8.035 6.326 20.383 -1.378 -0.200 0.405 C07 21M 8 21M C08 C08 C 0 1 N N N 7.105 5.758 21.432 -0.206 -1.148 0.419 C08 21M 9 21M N09 N09 N 0 1 N N N 7.549 5.472 22.784 1.032 -0.683 0.677 N09 21M 10 21M C10 C10 C 0 1 N N N 6.687 4.963 23.814 1.255 0.743 0.951 C10 21M 11 21M C11 C11 C 0 1 N N N 6.655 5.918 24.974 2.336 1.265 -0.000 C11 21M 12 21M C12 C12 C 0 1 N N N 8.018 6.340 25.446 3.589 0.396 0.132 C12 21M 13 21M N13 N13 N 0 1 N N N 7.970 7.495 26.360 4.637 0.912 -0.752 N13 21M 14 21M S14 S14 S 0 1 N N N 7.854 7.051 27.953 6.225 0.836 -0.288 S14 21M 15 21M C15 C15 C 0 1 N N N 9.395 6.642 28.668 6.587 -0.940 -0.205 C15 21M 16 21M C16 C16 C 0 1 N N N 10.632 7.486 28.313 8.043 -1.144 0.219 C16 21M 17 21M O17 O17 O 0 1 N N N 6.863 5.961 28.129 6.933 1.440 -1.361 O17 21M 18 21M O18 O18 O 0 1 N N N 7.211 8.141 28.726 6.237 1.408 1.013 O18 21M 19 21M C19 C19 C 0 1 N N N 8.910 6.722 24.326 3.256 -1.046 -0.260 C19 21M 20 21M C20 C20 C 0 1 N N N 8.903 5.689 23.263 2.185 -1.595 0.694 C20 21M 21 21M O21 O21 O 0 1 N N N 5.882 5.542 21.089 -0.378 -2.328 0.199 O21 21M 22 21M C22 C22 C 0 1 Y N N 5.902 8.171 17.999 -4.930 -0.856 -0.221 C22 21M 23 21M C24 C24 C 0 1 Y N N 5.147 9.353 17.909 -6.106 -0.131 -0.267 C24 21M 24 21M H031 H031 H 0 0 N N N 5.874 10.694 20.982 -4.881 2.940 0.413 H031 21M 25 21M H041 H041 H 0 0 N N N 7.203 8.626 21.130 -2.784 1.654 0.505 H041 21M 26 21M H072 H072 H 0 0 N N N 8.795 5.566 20.148 -1.219 0.562 -0.357 H072 21M 27 21M H071 H071 H 0 0 N N N 8.525 7.217 20.803 -1.473 0.275 1.381 H071 21M 28 21M H101 H101 H 0 0 N N N 5.670 4.843 23.412 0.329 1.295 0.790 H101 21M 29 21M H102 H102 H 0 0 N N N 7.063 3.987 24.155 1.584 0.869 1.982 H102 21M 30 21M H111 H111 H 0 0 N N N 6.099 6.817 24.669 1.970 1.221 -1.026 H111 21M 31 21M H112 H112 H 0 0 N N N 6.133 5.431 25.811 2.580 2.296 0.256 H112 21M 32 21M H121 H121 H 0 0 N N N 8.473 5.492 25.979 3.941 0.420 1.164 H121 21M 33 21M H131 H131 H 0 0 N N N 8.804 8.033 26.238 4.401 1.299 -1.610 H131 21M 34 21M H151 H151 H 0 0 N N N 9.269 6.699 29.759 5.927 -1.412 0.522 H151 21M 35 21M H152 H152 H 0 0 N N N 9.619 5.605 28.378 6.428 -1.389 -1.186 H152 21M 36 21M H162 H162 H 0 0 N N N 11.510 7.093 28.847 8.703 -0.672 -0.509 H162 21M 37 21M H161 H161 H 0 0 N N N 10.810 7.437 27.229 8.202 -0.695 1.199 H161 21M 38 21M H1 H1 H 0 1 N Y N 10.460 8.531 28.609 8.260 -2.211 0.268 H1 21M 39 21M H192 H192 H 0 0 N N N 9.935 6.839 24.707 2.882 -1.067 -1.283 H192 21M 40 21M H191 H191 H 0 0 N N N 8.566 7.677 23.902 4.155 -1.659 -0.188 H191 21M 41 21M H202 H202 H 0 0 N N N 9.300 4.747 23.669 2.588 -1.655 1.705 H202 21M 42 21M H201 H201 H 0 0 N N N 9.535 6.023 22.427 1.872 -2.585 0.364 H201 21M 43 21M H241 H241 H 0 0 N N N 4.574 9.563 17.018 -7.040 -0.630 -0.481 H241 21M 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 21M CL2 C22 SING N N 1 21M C24 C22 DOUB Y N 2 21M C24 C02 SING Y N 3 21M C22 C05 SING Y N 4 21M CL1 C02 SING N N 5 21M C02 C03 DOUB Y N 6 21M C05 O06 SING N N 7 21M C05 C04 DOUB Y N 8 21M O06 C07 SING N N 9 21M C03 C04 SING Y N 10 21M C07 C08 SING N N 11 21M O21 C08 DOUB N N 12 21M C08 N09 SING N N 13 21M N09 C20 SING N N 14 21M N09 C10 SING N N 15 21M C20 C19 SING N N 16 21M C10 C11 SING N N 17 21M C19 C12 SING N N 18 21M C11 C12 SING N N 19 21M C12 N13 SING N N 20 21M N13 S14 SING N N 21 21M S14 O17 DOUB N N 22 21M S14 C15 SING N N 23 21M S14 O18 DOUB N N 24 21M C16 C15 SING N N 25 21M C03 H031 SING N N 26 21M C04 H041 SING N N 27 21M C07 H072 SING N N 28 21M C07 H071 SING N N 29 21M C10 H101 SING N N 30 21M C10 H102 SING N N 31 21M C11 H111 SING N N 32 21M C11 H112 SING N N 33 21M C12 H121 SING N N 34 21M N13 H131 SING N N 35 21M C15 H151 SING N N 36 21M C15 H152 SING N N 37 21M C16 H162 SING N N 38 21M C16 H161 SING N N 39 21M C16 H1 SING N N 40 21M C19 H192 SING N N 41 21M C19 H191 SING N N 42 21M C20 H202 SING N N 43 21M C20 H201 SING N N 44 21M C24 H241 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 21M SMILES ACDLabs 12.01 "O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl" 21M InChI InChI 1.03 "InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3" 21M InChIKey InChI 1.03 XSFRSTBQVCUTJX-UHFFFAOYSA-N 21M SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl" 21M SMILES CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl" 21M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl" 21M SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(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 21M "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide" 21M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[2,4-bis(chloranyl)phenoxy]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 21M "Create component" 2013-08-19 RCSB 21M "Initial release" 2013-11-27 RCSB #