data_21R # _chem_comp.id 21R _chem_comp.name "N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 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 2013-08-21 _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 422.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21R _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 4M1W _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 21R C13 C13 C 0 1 Y N N 30.562 38.209 -30.382 -4.728 -1.318 0.039 C13 21R 1 21R C15 C15 C 0 1 Y N N 30.018 39.490 -30.588 -5.883 -0.568 -0.100 C15 21R 2 21R C17 C17 C 0 1 Y N N 29.608 40.241 -29.511 -5.818 0.814 -0.097 C17 21R 3 21R C20 C20 C 0 1 N N N 27.846 40.966 -27.057 -4.212 3.452 -1.364 C20 21R 4 21R C22 C22 C 0 1 N N N 29.484 34.076 -24.841 2.603 1.850 0.900 C22 21R 5 21R C24 C24 C 0 1 N N N 29.769 29.640 -23.977 6.715 -1.728 0.688 C24 21R 6 21R O01 O01 O 0 1 N N N 32.215 28.789 -24.639 7.277 -0.788 -1.745 O01 21R 7 21R S02 S02 S 0 1 N N N 31.040 29.481 -25.192 6.594 -0.414 -0.557 S02 21R 8 21R N03 N03 N 0 1 N N N 31.417 31.020 -25.748 4.996 -0.401 -0.991 N03 21R 9 21R C04 C04 C 0 1 N N N 30.299 31.914 -25.704 3.973 -0.031 -0.010 C04 21R 10 21R C05 C05 C 0 1 N N N 29.849 32.284 -27.072 2.708 -0.857 -0.255 C05 21R 11 21R C06 C06 C 0 1 N N N 28.719 33.239 -26.969 1.654 -0.491 0.795 C06 21R 12 21R N07 N07 N 0 1 N N N 29.099 34.423 -26.202 1.440 0.962 0.764 N07 21R 13 21R C08 C08 C 0 1 N N N 29.100 35.747 -26.800 0.201 1.471 0.616 C08 21R 14 21R C09 C09 C 0 1 N N N 29.501 37.012 -26.038 -0.981 0.547 0.478 C09 21R 15 21R N10 N10 N 0 1 N N N 30.408 37.923 -26.629 -2.205 1.339 0.331 N10 21R 16 21R C11 C11 C 0 1 Y N N 30.268 38.448 -27.982 -3.439 0.699 0.186 C11 21R 17 21R C12 C12 C 0 1 Y N N 30.685 37.699 -29.068 -3.506 -0.688 0.182 C12 21R 18 21R CL1 CL1 CL 0 0 N N N 31.083 37.255 -31.730 -4.815 -3.052 0.041 CL1 21R 19 21R CL2 CL2 CL 0 0 N N N 29.859 40.143 -32.183 -7.416 -1.362 -0.280 CL2 21R 20 21R C18 C18 C 0 1 Y N N 29.728 39.743 -28.198 -4.600 1.449 0.045 C18 21R 21 21R C19 C19 C 0 1 N N N 29.259 40.609 -27.079 -4.530 2.954 0.047 C19 21R 22 21R O21 O21 O 0 1 N N N 28.753 35.866 -27.969 0.038 2.673 0.593 O21 21R 23 21R C23 C23 C 0 1 N N N 30.619 33.118 -24.872 3.648 1.458 -0.150 C23 21R 24 21R C25 C25 C 0 1 N N N 29.644 28.699 -22.855 8.162 -1.839 1.173 C25 21R 25 21R O26 O26 O 0 1 N N N 30.646 28.591 -26.241 6.805 0.859 0.039 O26 21R 26 21R H171 H171 H 0 0 N N N 29.189 41.223 -29.673 -6.720 1.397 -0.206 H171 21R 27 21R H201 H201 H 0 0 N N N 27.642 41.603 -26.184 -4.994 3.126 -2.049 H201 21R 28 21R H202 H202 H 0 0 N N N 27.592 41.513 -27.977 -4.161 4.541 -1.362 H202 21R 29 21R H203 H203 H 0 0 N N N 27.238 40.052 -26.994 -3.253 3.045 -1.686 H203 21R 30 21R H221 H221 H 0 0 N N N 29.788 34.986 -24.303 2.295 2.883 0.741 H221 21R 31 21R H222 H222 H 0 0 N N N 28.629 33.614 -24.325 3.030 1.743 1.897 H222 21R 32 21R H241 H241 H 0 0 N N N 29.893 30.638 -23.530 6.066 -1.491 1.531 H241 21R 33 21R H242 H242 H 0 0 N N N 28.815 29.598 -24.522 6.406 -2.675 0.247 H242 21R 34 21R H031 H031 H 0 0 N N N 32.149 31.395 -25.179 4.737 -0.640 -1.895 H031 21R 35 21R H041 H041 H 0 0 N N N 29.464 31.392 -25.214 4.346 -0.227 0.996 H041 21R 36 21R H051 H051 H 0 0 N N N 30.680 32.754 -27.619 2.321 -0.642 -1.250 H051 21R 37 21R H052 H052 H 0 0 N N N 29.521 31.382 -27.609 2.946 -1.918 -0.177 H052 21R 38 21R H061 H061 H 0 0 N N N 28.417 33.548 -27.980 0.719 -1.003 0.566 H061 21R 39 21R H062 H062 H 0 0 N N N 27.874 32.743 -26.469 2.003 -0.789 1.783 H062 21R 40 21R H091 H091 H 0 0 N N N 28.575 37.570 -25.834 -0.849 -0.084 -0.400 H091 21R 41 21R H092 H092 H 0 0 N N N 29.949 36.685 -25.088 -1.059 -0.079 1.367 H092 21R 42 21R H101 H101 H 0 0 N N N 30.421 38.722 -26.028 -2.159 2.308 0.333 H101 21R 43 21R H121 H121 H 0 0 N N N 31.108 36.718 -28.912 -2.605 -1.273 0.291 H121 21R 44 21R H191 H191 H 0 0 N N N 29.836 41.545 -27.121 -3.747 3.281 0.732 H191 21R 45 21R H192 H192 H 0 0 N N N 29.482 40.083 -26.139 -5.488 3.362 0.369 H192 21R 46 21R H231 H231 H 0 0 N N N 31.500 33.622 -25.296 3.251 1.651 -1.147 H231 21R 47 21R H232 H232 H 0 0 N N N 30.841 32.794 -23.845 4.554 2.045 0.001 H232 21R 48 21R H251 H251 H 0 0 N N N 28.788 28.988 -22.227 8.234 -2.629 1.921 H251 21R 49 21R H253 H253 H 0 0 N N N 29.486 27.683 -23.245 8.811 -2.076 0.330 H253 21R 50 21R H2 H2 H 0 1 N Y N 30.564 28.722 -22.253 8.471 -0.891 1.614 H2 21R 51 # 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 21R C13 C15 DOUB Y N 1 21R C13 C12 SING Y N 2 21R C13 CL1 SING N N 3 21R C15 C17 SING Y N 4 21R C15 CL2 SING N N 5 21R C17 C18 DOUB Y N 6 21R C20 C19 SING N N 7 21R C22 N07 SING N N 8 21R C22 C23 SING N N 9 21R C24 S02 SING N N 10 21R C24 C25 SING N N 11 21R O01 S02 DOUB N N 12 21R S02 N03 SING N N 13 21R S02 O26 DOUB N N 14 21R N03 C04 SING N N 15 21R C04 C05 SING N N 16 21R C04 C23 SING N N 17 21R C05 C06 SING N N 18 21R C06 N07 SING N N 19 21R N07 C08 SING N N 20 21R C08 C09 SING N N 21 21R C08 O21 DOUB N N 22 21R C09 N10 SING N N 23 21R N10 C11 SING N N 24 21R C11 C12 DOUB Y N 25 21R C11 C18 SING Y N 26 21R C18 C19 SING N N 27 21R C17 H171 SING N N 28 21R C20 H201 SING N N 29 21R C20 H202 SING N N 30 21R C20 H203 SING N N 31 21R C22 H221 SING N N 32 21R C22 H222 SING N N 33 21R C24 H241 SING N N 34 21R C24 H242 SING N N 35 21R N03 H031 SING N N 36 21R C04 H041 SING N N 37 21R C05 H051 SING N N 38 21R C05 H052 SING N N 39 21R C06 H061 SING N N 40 21R C06 H062 SING N N 41 21R C09 H091 SING N N 42 21R C09 H092 SING N N 43 21R N10 H101 SING N N 44 21R C12 H121 SING N N 45 21R C19 H191 SING N N 46 21R C19 H192 SING N N 47 21R C23 H231 SING N N 48 21R C23 H232 SING N N 49 21R C25 H251 SING N N 50 21R C25 H253 SING N N 51 21R C25 H2 SING N N 52 # 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 21R SMILES ACDLabs 12.01 "O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC" 21R InChI InChI 1.03 "InChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3" 21R InChIKey InChI 1.03 PGWCCYGESSQJDE-UHFFFAOYSA-N 21R SMILES_CANONICAL CACTVS 3.385 "CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC" 21R SMILES CACTVS 3.385 "CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC" 21R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)Cl)Cl" 21R SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)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 21R "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide" 21R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[[4,5-bis(chloranyl)-2-ethyl-phenyl]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 21R "Create component" 2013-08-21 RCSB 21R "Initial release" 2013-11-27 RCSB #