data_R83 # _chem_comp.id R83 _chem_comp.name "N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 447.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R83 _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 4AC3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R83 C1 C1 C 0 1 N N N 43.918 41.150 80.264 -3.772 -1.512 -3.459 C1 R83 1 R83 O2 O2 O 0 1 N N N 44.047 39.709 79.998 -4.008 -1.322 -2.062 O2 R83 2 R83 C3 C3 C 0 1 Y N N 44.452 38.956 81.105 -3.135 -0.524 -1.392 C3 R83 3 R83 C4 C4 C 0 1 Y N N 44.337 39.432 82.423 -2.076 0.064 -2.063 C4 R83 4 R83 C5 C5 C 0 1 Y N N 44.737 38.626 83.450 -1.188 0.879 -1.378 C5 R83 5 R83 O6 O6 O 0 1 N N N 44.742 39.066 84.758 -0.148 1.456 -2.037 O6 R83 6 R83 C7 C7 C 0 1 N N N 44.077 40.384 84.973 -0.032 1.179 -3.434 C7 R83 7 R83 C8 C8 C 0 1 Y N N 45.273 37.350 83.165 -1.359 1.106 -0.020 C8 R83 8 R83 C9 C9 C 0 1 Y N N 45.313 36.854 81.866 -2.414 0.521 0.653 C9 R83 9 R83 C10 C10 C 0 1 Y N N 44.875 37.642 80.844 -3.309 -0.291 -0.030 C10 R83 10 R83 N11 N11 N 0 1 N N N 44.912 37.280 79.485 -4.384 -0.880 0.652 N11 R83 11 R83 C12 C12 C 0 1 N N N 45.838 36.475 78.861 -4.859 -0.314 1.780 C12 R83 12 R83 O13 O13 O 0 1 N N N 46.653 35.846 79.569 -4.424 0.757 2.150 O13 R83 13 R83 C14 C14 C 0 1 N N N 45.681 36.296 77.344 -5.929 -1.010 2.580 C14 R83 14 R83 S15 S15 S 0 1 N N N 45.766 36.301 84.462 -0.228 2.142 0.849 S15 R83 15 R83 O16 O16 O 0 1 N N N 46.689 36.919 85.294 -0.092 3.325 0.073 O16 R83 16 R83 O17 O17 O 0 1 N N N 46.010 35.043 83.831 -0.649 2.146 2.206 O17 R83 17 R83 N18 N18 N 0 1 N N N 44.424 36.037 85.481 1.247 1.390 0.819 N18 R83 18 R83 C19 C19 C 0 1 N N N 43.113 35.583 84.969 1.944 1.195 -0.455 C19 R83 19 R83 C20 C20 C 0 1 Y N N 42.094 36.692 85.156 3.384 0.840 -0.191 C20 R83 20 R83 C21 C21 C 0 1 Y N N 41.172 36.893 84.115 4.365 1.808 -0.293 C21 R83 21 R83 C22 C22 C 0 1 Y N N 40.234 37.920 84.257 5.687 1.483 -0.050 C22 R83 22 R83 C23 C23 C 0 1 Y N N 40.189 38.712 85.408 6.032 0.189 0.296 C23 R83 23 R83 C24 C24 C 0 1 Y N N 41.073 38.487 86.481 5.057 -0.783 0.400 C24 R83 24 R83 C25 C25 C 0 1 Y N N 42.025 37.470 86.355 3.727 -0.459 0.162 C25 R83 25 R83 N26 N26 N 0 1 N N N 42.912 37.214 87.409 2.737 -1.439 0.271 N26 R83 26 R83 C27 C27 C 0 1 N N N 43.092 38.278 88.410 2.985 -2.543 -0.664 C27 R83 27 R83 C28 C28 C 0 1 N N N 44.241 37.886 89.397 1.809 -3.523 -0.621 C28 R83 28 R83 C29 C29 C 0 1 N N N 44.111 36.447 89.935 1.652 -4.061 0.804 C29 R83 29 R83 C30 C30 C 0 1 N N N 43.581 35.432 88.885 1.444 -2.887 1.765 C30 R83 30 R83 C31 C31 C 0 1 N N N 42.391 36.054 88.134 2.629 -1.926 1.653 C31 R83 31 R83 H11C H11C H 0 0 N N N 43.598 41.665 79.347 -2.790 -1.964 -3.604 H11C R83 32 R83 H12C H12C H 0 0 N N N 43.171 41.311 81.055 -4.538 -2.168 -3.871 H12C R83 33 R83 H13C H13C H 0 0 N N N 44.889 41.551 80.590 -3.806 -0.548 -3.967 H13C R83 34 R83 H4 H4 H 0 1 N N N 43.940 40.417 82.619 -1.942 -0.112 -3.120 H4 R83 35 R83 H71C H71C H 0 0 N N N 44.129 40.652 86.039 0.086 0.106 -3.583 H71C R83 36 R83 H72C H72C H 0 0 N N N 44.587 41.154 84.376 -0.930 1.521 -3.948 H72C R83 37 R83 H73C H73C H 0 0 N N N 43.024 40.318 84.663 0.837 1.700 -3.836 H73C R83 38 R83 H9 H9 H 0 1 N N N 45.686 35.859 81.670 -2.546 0.698 1.710 H9 R83 39 R83 H11 H11 H 0 1 N N N 44.184 37.649 78.907 -4.786 -1.695 0.313 H11 R83 40 R83 H141 H141 H 0 0 N N N 46.392 35.536 76.988 -5.463 -1.661 3.320 H141 R83 41 R83 H142 H142 H 0 0 N N N 44.654 35.972 77.117 -6.545 -0.268 3.086 H142 R83 42 R83 H143 H143 H 0 0 N N N 45.884 37.252 76.839 -6.551 -1.606 1.913 H143 R83 43 R83 H18 H18 H 0 1 N N N 44.713 35.351 86.149 1.650 1.080 1.644 H18 R83 44 R83 H191 H191 H 0 0 N N N 43.200 35.339 83.900 1.467 0.387 -1.010 H191 R83 45 R83 H192 H192 H 0 0 N N N 42.791 34.690 85.524 1.898 2.114 -1.039 H192 R83 46 R83 H21 H21 H 0 1 N N N 41.187 36.272 83.231 4.099 2.819 -0.563 H21 R83 47 R83 H22 H22 H 0 1 N N N 39.529 38.105 83.460 6.451 2.241 -0.131 H22 R83 48 R83 H23 H23 H 0 1 N N N 39.464 39.510 85.476 7.065 -0.062 0.484 H23 R83 49 R83 H24 H24 H 0 1 N N N 41.017 39.085 87.379 5.327 -1.793 0.670 H24 R83 50 R83 H271 H271 H 0 0 N N N 43.352 39.218 87.901 3.091 -2.147 -1.674 H271 R83 51 R83 H272 H272 H 0 0 N N N 42.157 38.412 88.973 3.900 -3.062 -0.379 H272 R83 52 R83 H311 H311 H 0 0 N N N 41.615 36.370 88.847 3.547 -2.447 1.926 H311 R83 53 R83 H312 H312 H 0 0 N N N 41.965 35.326 87.428 2.477 -1.082 2.325 H312 R83 54 R83 H281 H281 H 0 0 N N N 45.202 37.977 88.870 0.896 -3.008 -0.918 H281 R83 55 R83 H282 H282 H 0 0 N N N 44.223 38.581 90.249 2.001 -4.351 -1.303 H282 R83 56 R83 H291 H291 H 0 0 N N N 45.103 36.112 90.272 0.789 -4.726 0.849 H291 R83 57 R83 H292 H292 H 0 0 N N N 43.418 36.457 90.789 2.550 -4.609 1.088 H292 R83 58 R83 H301 H301 H 0 0 N N N 44.381 35.191 88.170 0.524 -2.362 1.505 H301 R83 59 R83 H302 H302 H 0 0 N N N 43.255 34.513 89.394 1.374 -3.260 2.786 H302 R83 60 # 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 R83 C1 O2 SING N N 1 R83 O2 C3 SING N N 2 R83 C3 C4 SING Y N 3 R83 C3 C10 DOUB Y N 4 R83 C4 C5 DOUB Y N 5 R83 C5 O6 SING N N 6 R83 C5 C8 SING Y N 7 R83 O6 C7 SING N N 8 R83 C8 C9 DOUB Y N 9 R83 C8 S15 SING N N 10 R83 C9 C10 SING Y N 11 R83 C10 N11 SING N N 12 R83 N11 C12 SING N N 13 R83 C12 O13 DOUB N N 14 R83 C12 C14 SING N N 15 R83 S15 O16 DOUB N N 16 R83 S15 O17 DOUB N N 17 R83 S15 N18 SING N N 18 R83 N18 C19 SING N N 19 R83 C19 C20 SING N N 20 R83 C20 C21 SING Y N 21 R83 C20 C25 DOUB Y N 22 R83 C21 C22 DOUB Y N 23 R83 C22 C23 SING Y N 24 R83 C23 C24 DOUB Y N 25 R83 C24 C25 SING Y N 26 R83 C25 N26 SING N N 27 R83 N26 C27 SING N N 28 R83 N26 C31 SING N N 29 R83 C27 C28 SING N N 30 R83 C28 C29 SING N N 31 R83 C29 C30 SING N N 32 R83 C30 C31 SING N N 33 R83 C1 H11C SING N N 34 R83 C1 H12C SING N N 35 R83 C1 H13C SING N N 36 R83 C4 H4 SING N N 37 R83 C7 H71C SING N N 38 R83 C7 H72C SING N N 39 R83 C7 H73C SING N N 40 R83 C9 H9 SING N N 41 R83 N11 H11 SING N N 42 R83 C14 H141 SING N N 43 R83 C14 H142 SING N N 44 R83 C14 H143 SING N N 45 R83 N18 H18 SING N N 46 R83 C19 H191 SING N N 47 R83 C19 H192 SING N N 48 R83 C21 H21 SING N N 49 R83 C22 H22 SING N N 50 R83 C23 H23 SING N N 51 R83 C24 H24 SING N N 52 R83 C27 H271 SING N N 53 R83 C27 H272 SING N N 54 R83 C31 H311 SING N N 55 R83 C31 H312 SING N N 56 R83 C28 H281 SING N N 57 R83 C28 H282 SING N N 58 R83 C29 H291 SING N N 59 R83 C29 H292 SING N N 60 R83 C30 H301 SING N N 61 R83 C30 H302 SING N N 62 # 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 R83 SMILES ACDLabs 12.01 "O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCCCC3)C" R83 InChI InChI 1.03 "InChI=1S/C22H29N3O5S/c1-16(26)24-18-13-22(21(30-3)14-20(18)29-2)31(27,28)23-15-17-9-5-6-10-19(17)25-11-7-4-8-12-25/h5-6,9-10,13-14,23H,4,7-8,11-12,15H2,1-3H3,(H,24,26)" R83 InChIKey InChI 1.03 LDJDHSINBFNMFS-UHFFFAOYSA-N R83 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3" R83 SMILES CACTVS 3.385 "COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3" R83 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2ccccc2N3CCCCC3" R83 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2ccccc2N3CCCCC3" # 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 R83 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,4-dimethoxy-5-{[2-(piperidin-1-yl)benzyl]sulfamoyl}phenyl)acetamide" R83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2,4-dimethoxy-5-[(2-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R83 "Create component" 2011-12-05 EBI R83 "Modify model coordinates code" 2011-12-13 EBI R83 "Other modification" 2011-12-13 EBI R83 "Modify descriptor" 2014-09-05 RCSB #