data_21C # _chem_comp.id 21C _chem_comp.name "N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 Cl2 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-14 _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 410.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21C _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 4LYF _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 21C C13 C13 C 0 1 N N N 7.590 6.480 25.242 -3.995 -0.690 0.034 C13 21C 1 21C C17 C17 C 0 1 N N N 8.961 6.688 28.331 -5.428 2.282 0.065 C17 21C 2 21C C20 C20 C 0 1 N N N 6.307 6.152 24.537 -3.574 -2.123 -0.299 C20 21C 3 21C C21 C21 C 0 1 N N N 6.494 5.138 23.440 -2.477 -2.568 0.673 C21 21C 4 21C CL1 CL1 CL 0 0 N N N 4.423 12.070 20.113 7.269 1.466 -0.290 CL1 21C 5 21C C02 C02 C 0 1 Y N N 5.663 10.871 20.315 5.801 0.547 -0.182 C02 21C 6 21C C03 C03 C 0 1 Y N N 5.652 9.765 19.458 4.602 1.189 0.074 C03 21C 7 21C CL2 CL2 CL 0 0 N N N 4.414 9.673 18.266 4.569 2.911 0.287 CL2 21C 8 21C C05 C05 C 0 1 Y N N 6.589 8.762 19.549 3.429 0.460 0.161 C05 21C 9 21C C06 C06 C 0 1 Y N N 7.576 8.880 20.489 3.454 -0.916 -0.009 C06 21C 10 21C N07 N07 N 0 1 N N N 8.584 7.881 20.644 2.268 -1.656 0.078 N07 21C 11 21C C08 C08 C 0 1 N N N 8.327 6.496 20.263 0.999 -0.976 0.349 C08 21C 12 21C C09 C09 C 0 1 N N N 7.216 5.894 21.094 -0.115 -1.990 0.392 C09 21C 13 21C N10 N10 N 0 1 N N N 7.463 5.659 22.515 -1.380 -1.591 0.628 N10 21C 14 21C C11 C11 C 0 1 N N N 8.742 5.924 23.154 -1.690 -0.171 0.845 C11 21C 15 21C C12 C12 C 0 1 N N N 8.653 6.880 24.278 -2.796 0.247 -0.129 C12 21C 16 21C N14 N14 N 0 1 N N N 7.457 7.559 26.122 -5.067 -0.272 -0.872 N14 21C 17 21C S15 S15 S 0 1 N N N 7.357 7.203 27.732 -6.272 0.725 -0.327 S15 21C 18 21C O16 O16 O 0 1 N N N 6.941 8.395 28.448 -6.736 0.096 0.860 O16 21C 19 21C C18 C18 C 0 1 N N N 10.117 7.569 27.879 -6.447 3.297 0.586 C18 21C 20 21C O19 O19 O 0 1 N N N 6.388 6.190 28.030 -7.126 0.889 -1.450 O19 21C 21 21C O22 O22 O 0 1 N N N 6.105 5.635 20.598 0.127 -3.165 0.214 O22 21C 22 21C C23 C23 C 0 1 Y N N 7.599 9.985 21.357 4.662 -1.562 -0.267 C23 21C 23 21C O24 O24 O 0 1 N N N 8.609 10.045 22.315 4.691 -2.911 -0.435 O24 21C 24 21C C25 C25 C 0 1 Y N N 6.643 10.988 21.265 5.831 -0.826 -0.359 C25 21C 25 21C H131 H131 H 0 0 N N N 7.927 5.588 25.789 -4.352 -0.646 1.063 H131 21C 26 21C H171 H171 H 0 0 N N N 8.935 6.693 29.431 -4.671 2.103 0.829 H171 21C 27 21C H172 H172 H 0 0 N N N 9.149 5.665 27.974 -4.952 2.673 -0.834 H172 21C 28 21C H201 H201 H 0 0 N N N 5.594 5.749 25.272 -4.434 -2.786 -0.205 H201 21C 29 21C H202 H202 H 0 0 N N N 5.900 7.075 24.098 -3.194 -2.162 -1.320 H202 21C 30 21C H211 H211 H 0 0 N N N 6.856 4.190 23.865 -2.882 -2.616 1.684 H211 21C 31 21C H212 H212 H 0 0 N N N 5.538 4.967 22.923 -2.105 -3.549 0.379 H212 21C 32 21C H051 H051 H 0 0 N N N 6.547 7.903 18.895 2.494 0.962 0.361 H051 21C 33 21C H071 H071 H 0 0 N N N 9.371 8.184 20.106 2.287 -2.618 -0.041 H071 21C 34 21C H081 H081 H 0 0 N N N 8.038 6.464 19.202 1.060 -0.462 1.308 H081 21C 35 21C H082 H082 H 0 0 N N N 9.244 5.908 20.411 0.800 -0.251 -0.440 H082 21C 36 21C H111 H111 H 0 0 N N N 9.144 4.974 23.536 -2.031 -0.024 1.870 H111 21C 37 21C H112 H112 H 0 0 N N N 9.429 6.336 22.400 -0.798 0.428 0.665 H112 21C 38 21C H121 H121 H 0 0 N N N 8.420 7.879 23.882 -2.422 0.185 -1.151 H121 21C 39 21C H122 H122 H 0 0 N N N 9.620 6.909 24.802 -3.102 1.271 0.086 H122 21C 40 21C H141 H141 H 0 0 N N N 8.251 8.154 25.993 -5.071 -0.580 -1.792 H141 21C 41 21C H182 H182 H 0 0 N N N 11.059 7.179 28.292 -7.204 3.476 -0.178 H182 21C 42 21C H183 H183 H 0 0 N N N 10.171 7.568 26.780 -6.923 2.906 1.485 H183 21C 43 21C H2 H2 H 0 1 N Y N 9.957 8.597 28.237 -5.940 4.233 0.821 H2 21C 44 21C H241 H241 H 0 0 N N N 8.509 10.836 22.832 4.570 -3.196 -1.352 H241 21C 45 21C H251 H251 H 0 0 N N N 6.671 11.841 21.927 6.767 -1.323 -0.563 H251 21C 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 21C C13 C20 SING N N 1 21C C13 C12 SING N N 2 21C C13 N14 SING N N 3 21C C17 S15 SING N N 4 21C C17 C18 SING N N 5 21C C20 C21 SING N N 6 21C C21 N10 SING N N 7 21C CL1 C02 SING N N 8 21C C02 C03 DOUB Y N 9 21C C02 C25 SING Y N 10 21C C03 CL2 SING N N 11 21C C03 C05 SING Y N 12 21C C05 C06 DOUB Y N 13 21C C06 N07 SING N N 14 21C C06 C23 SING Y N 15 21C N07 C08 SING N N 16 21C C08 C09 SING N N 17 21C C09 N10 SING N N 18 21C C09 O22 DOUB N N 19 21C N10 C11 SING N N 20 21C C11 C12 SING N N 21 21C N14 S15 SING N N 22 21C S15 O16 DOUB N N 23 21C S15 O19 DOUB N N 24 21C C23 O24 SING N N 25 21C C23 C25 DOUB Y N 26 21C C13 H131 SING N N 27 21C C17 H171 SING N N 28 21C C17 H172 SING N N 29 21C C20 H201 SING N N 30 21C C20 H202 SING N N 31 21C C21 H211 SING N N 32 21C C21 H212 SING N N 33 21C C05 H051 SING N N 34 21C N07 H071 SING N N 35 21C C08 H081 SING N N 36 21C C08 H082 SING N N 37 21C C11 H111 SING N N 38 21C C11 H112 SING N N 39 21C C12 H121 SING N N 40 21C C12 H122 SING N N 41 21C N14 H141 SING N N 42 21C C18 H182 SING N N 43 21C C18 H183 SING N N 44 21C C18 H2 SING N N 45 21C O24 H241 SING N N 46 21C C25 H251 SING N N 47 # 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 21C SMILES ACDLabs 12.01 "O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2O" 21C InChI InChI 1.03 "InChI=1S/C15H21Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h7-8,10,18-19,21H,2-6,9H2,1H3" 21C InChIKey InChI 1.03 RIUWVQAWHOOGFK-UHFFFAOYSA-N 21C SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O" 21C SMILES CACTVS 3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O" 21C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl" 21C SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)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 21C "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide" 21C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[[4,5-bis(chloranyl)-2-oxidanyl-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 21C "Create component" 2013-08-14 RCSB 21C "Modify leaving atom flag" 2013-08-15 RCSB 21C "Initial release" 2013-11-27 RCSB #