data_28R # _chem_comp.id 28R _chem_comp.name "N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 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 2013-09-10 _chem_comp.pdbx_modified_date 2013-10-04 _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 467.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28R _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 4MK9 _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 28R C1 C1 C 0 1 Y N N 33.502 -7.867 10.994 3.491 -0.678 -0.136 C1 28R 1 28R C2 C2 C 0 1 Y N N 34.573 -8.394 10.280 4.130 0.564 -0.143 C2 28R 2 28R C3 C3 C 0 1 Y N N 35.661 -9.005 10.908 3.395 1.725 -0.032 C3 28R 3 28R C4 C4 C 0 1 Y N N 35.640 -9.045 12.328 2.014 1.668 0.086 C4 28R 4 28R C5 C5 C 0 1 Y N N 34.558 -8.545 13.075 1.362 0.428 0.094 C5 28R 5 28R C6 C6 C 0 1 Y N N 33.497 -7.944 12.387 2.106 -0.746 -0.018 C6 28R 6 28R C7 C7 C 0 1 Y N N 34.420 -8.761 14.528 -0.108 0.364 0.220 C7 28R 7 28R N8 N8 N 0 1 Y N N 33.924 -7.979 15.441 -0.822 -0.730 0.132 N8 28R 8 28R C9 C9 C 0 1 Y N N 33.901 -8.760 16.602 -2.132 -0.411 0.297 C9 28R 9 28R C10 C10 C 0 1 Y N N 34.399 -10.006 16.301 -2.187 0.978 0.497 C10 28R 10 28R O11 O11 O 0 1 Y N N 34.755 -10.016 14.969 -0.910 1.421 0.447 O11 28R 11 28R C12 C12 C 0 1 Y N N 34.534 -11.017 17.225 -3.409 1.600 0.697 C12 28R 12 28R C13 C13 C 0 1 Y N N 34.183 -10.726 18.529 -4.570 0.855 0.701 C13 28R 13 28R C14 C14 C 0 1 Y N N 33.697 -9.462 18.881 -4.524 -0.523 0.503 C14 28R 14 28R C15 C15 C 0 1 Y N N 33.528 -8.463 17.916 -3.312 -1.158 0.301 C15 28R 15 28R N16 N16 N 0 1 N N N 33.439 -9.266 20.269 -5.708 -1.268 0.508 N16 28R 16 28R S17 S17 S 0 1 N N N 32.835 -7.980 21.058 -7.033 -0.721 -0.320 S17 28R 17 28R O18 O18 O 0 1 N N N 33.003 -8.289 22.444 -8.032 -1.701 -0.071 O18 28R 18 28R O19 O19 O 0 1 N N N 33.443 -6.795 20.538 -7.196 0.619 0.123 O19 28R 19 28R C20 C20 C 0 1 N N N 31.122 -7.937 20.699 -6.526 -0.759 -2.062 C20 28R 20 28R O21 O21 O 0 1 N N N 36.723 -9.601 12.993 1.294 2.814 0.196 O21 28R 21 28R C22 C22 C 0 1 N N N 37.526 -8.736 13.800 0.619 3.270 -0.978 C22 28R 22 28R C23 C23 C 0 1 N N N 36.776 -9.629 10.020 4.094 3.060 -0.039 C23 28R 23 28R C24 C24 C 0 1 N N N 36.398 -9.596 8.523 3.826 3.783 1.282 C24 28R 24 28R C25 C25 C 0 1 N N N 38.105 -8.855 10.148 5.599 2.847 -0.207 C25 28R 25 28R C26 C26 C 0 1 N N N 37.029 -11.119 10.364 3.566 3.906 -1.200 C26 28R 26 28R C27 C27 C 0 1 N N N 32.343 -7.281 10.265 4.286 -1.922 -0.261 C27 28R 27 28R C28 C28 C 0 1 N N N 31.881 -5.937 10.633 4.336 -2.854 0.804 C28 28R 28 28R O29 O29 O 0 1 N N N 32.333 -5.248 11.549 3.721 -2.637 1.835 O29 28R 29 28R N30 N30 N 0 1 N N N 30.841 -5.436 9.824 5.063 -3.980 0.675 N30 28R 30 28R C32 C32 C 0 1 N N N 30.289 -6.098 8.769 5.753 -4.240 -0.464 C32 28R 31 28R C33 C33 C 0 1 N N N 30.717 -7.341 8.434 5.733 -3.376 -1.507 C33 28R 32 28R C34 C34 C 0 1 N N N 31.755 -7.943 9.209 4.988 -2.194 -1.424 C34 28R 33 28R H1 H1 H 0 1 N N N 34.563 -8.329 9.202 5.205 0.614 -0.235 H1 28R 34 28R H2 H2 H 0 1 N N N 32.665 -7.535 12.941 1.610 -1.705 -0.013 H2 28R 35 28R H3 H3 H 0 1 N N N 34.898 -11.994 16.943 -3.453 2.668 0.851 H3 28R 36 28R H4 H4 H 0 1 N N N 34.285 -11.486 19.289 -5.520 1.343 0.857 H4 28R 37 28R H5 H5 H 0 1 N N N 33.124 -7.496 18.177 -3.278 -2.227 0.148 H5 28R 38 28R H6 H6 H 0 1 N N N 32.815 -10.011 20.507 -5.753 -2.104 0.998 H6 28R 39 28R H7 H7 H 0 1 N N N 30.661 -7.080 21.212 -6.263 -1.779 -2.341 H7 28R 40 28R H8 H8 H 0 1 N N N 30.977 -7.836 19.613 -7.347 -0.411 -2.687 H8 28R 41 28R H9 H9 H 0 1 N N N 30.651 -8.868 21.046 -5.661 -0.110 -2.202 H9 28R 42 28R H10 H10 H 0 1 N N N 38.340 -9.315 14.261 0.242 4.279 -0.812 H10 28R 43 28R H11 H11 H 0 1 N N N 37.952 -7.940 13.172 1.313 3.276 -1.818 H11 28R 44 28R H12 H12 H 0 1 N N N 36.903 -8.288 14.588 -0.215 2.603 -1.200 H12 28R 45 28R H13 H13 H 0 1 N N N 35.452 -10.136 8.371 4.331 4.749 1.277 H13 28R 46 28R H14 H14 H 0 1 N N N 36.280 -8.552 8.198 2.753 3.935 1.402 H14 28R 47 28R H15 H15 H 0 1 N N N 37.193 -10.076 7.934 4.202 3.180 2.109 H15 28R 48 28R H16 H16 H 0 1 N N N 38.425 -8.846 11.200 6.105 3.812 -0.213 H16 28R 49 28R H17 H17 H 0 1 N N N 38.875 -9.346 9.535 5.976 2.244 0.619 H17 28R 50 28R H18 H18 H 0 1 N N N 37.962 -7.822 9.799 5.790 2.332 -1.149 H18 28R 51 28R H19 H19 H 0 1 N N N 37.304 -11.209 11.425 3.558 3.308 -2.111 H19 28R 52 28R H20 H20 H 0 1 N N N 36.115 -11.700 10.172 2.552 4.239 -0.975 H20 28R 53 28R H21 H21 H 0 1 N N N 37.847 -11.506 9.739 4.210 4.773 -1.340 H21 28R 54 28R H22 H22 H 0 1 N N N 30.482 -4.528 10.040 5.094 -4.615 1.408 H22 28R 55 28R H23 H23 H 0 1 N N N 29.504 -5.629 8.194 6.329 -5.150 -0.540 H23 28R 56 28R H24 H24 H 0 1 N N N 30.281 -7.866 7.597 6.290 -3.601 -2.405 H24 28R 57 28R H25 H25 H 0 1 N N N 32.087 -8.941 8.962 4.967 -1.501 -2.252 H25 28R 58 # 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 28R C33 C32 DOUB N N 1 28R C33 C34 SING N N 2 28R C24 C23 SING N N 3 28R C32 N30 SING N N 4 28R C34 C27 DOUB N N 5 28R N30 C28 SING N N 6 28R C23 C25 SING N N 7 28R C23 C26 SING N N 8 28R C23 C3 SING N N 9 28R C27 C28 SING N N 10 28R C27 C1 SING N N 11 28R C2 C3 DOUB Y N 12 28R C2 C1 SING Y N 13 28R C28 O29 DOUB N N 14 28R C3 C4 SING Y N 15 28R C1 C6 DOUB Y N 16 28R C4 O21 SING N N 17 28R C4 C5 DOUB Y N 18 28R C6 C5 SING Y N 19 28R O21 C22 SING N N 20 28R C5 C7 SING N N 21 28R C7 O11 SING Y N 22 28R C7 N8 DOUB Y N 23 28R O11 C10 SING Y N 24 28R N8 C9 SING Y N 25 28R C10 C9 DOUB Y N 26 28R C10 C12 SING Y N 27 28R C9 C15 SING Y N 28 28R C12 C13 DOUB Y N 29 28R C15 C14 DOUB Y N 30 28R C13 C14 SING Y N 31 28R C14 N16 SING N N 32 28R N16 S17 SING N N 33 28R O19 S17 DOUB N N 34 28R C20 S17 SING N N 35 28R S17 O18 DOUB N N 36 28R C2 H1 SING N N 37 28R C6 H2 SING N N 38 28R C12 H3 SING N N 39 28R C13 H4 SING N N 40 28R C15 H5 SING N N 41 28R N16 H6 SING N N 42 28R C20 H7 SING N N 43 28R C20 H8 SING N N 44 28R C20 H9 SING N N 45 28R C22 H10 SING N N 46 28R C22 H11 SING N N 47 28R C22 H12 SING N N 48 28R C24 H13 SING N N 49 28R C24 H14 SING N N 50 28R C24 H15 SING N N 51 28R C25 H16 SING N N 52 28R C25 H17 SING N N 53 28R C25 H18 SING N N 54 28R C26 H19 SING N N 55 28R C26 H20 SING N N 56 28R C26 H21 SING N N 57 28R N30 H22 SING N N 58 28R C32 H23 SING N N 59 28R C33 H24 SING N N 60 28R C34 H25 SING N N 61 # 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 28R SMILES ACDLabs 12.01 "O=C1NC=CC=C1c4cc(c2nc3cc(ccc3o2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C" 28R InChI InChI 1.03 "InChI=1S/C24H25N3O5S/c1-24(2,3)18-12-14(16-7-6-10-25-22(16)28)11-17(21(18)31-4)23-26-19-13-15(27-33(5,29)30)8-9-20(19)32-23/h6-13,27H,1-5H3,(H,25,28)" 28R InChIKey InChI 1.03 OCGFAZQFHNUKAT-UHFFFAOYSA-N 28R SMILES_CANONICAL CACTVS 3.385 "COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3" 28R SMILES CACTVS 3.385 "COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3" 28R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CNC4=O" 28R SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CNC4=O" # 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 28R "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide" 28R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[3-tert-butyl-2-methoxy-5-(2-oxidanylidene-1H-pyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28R "Create component" 2013-09-10 RCSB 28R "Initial release" 2013-10-09 RCSB #