data_MSJ # _chem_comp.id MSJ _chem_comp.name "N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 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 2010-12-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 381.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MSJ _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 3ARN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MSJ O1 O1 O 0 1 N N N 8.089 30.853 47.737 6.229 -3.023 0.878 O1 MSJ 1 MSJ C2 C2 C 0 1 N N N 7.630 30.602 48.866 5.799 -1.908 0.641 C2 MSJ 2 MSJ N3 N3 N 0 1 N N N 8.418 30.679 49.980 6.224 -1.231 -0.444 N3 MSJ 3 MSJ C4 C4 C 0 1 N N N 7.903 30.256 51.169 5.748 0.001 -0.705 C4 MSJ 4 MSJ N5 N5 N 0 1 N N N 6.574 29.805 51.293 4.845 0.580 0.108 N5 MSJ 5 MSJ C6 C6 C 0 1 N N N 5.770 29.707 50.196 4.388 -0.074 1.219 C6 MSJ 6 MSJ C7 C7 C 0 1 N N N 6.333 30.119 48.988 4.844 -1.314 1.501 C7 MSJ 7 MSJ O8 O8 O 0 1 N N N 8.631 30.330 52.196 6.141 0.600 -1.687 O8 MSJ 8 MSJ C9 C9 C 0 1 N N N 6.029 29.345 52.572 4.346 1.922 -0.201 C9 MSJ 9 MSJ C10 C10 C 0 1 N N N 6.160 23.592 51.297 -1.813 1.311 0.023 C10 MSJ 10 MSJ O10 O10 O 0 1 N N N 5.921 27.910 52.570 3.017 1.828 -0.720 O10 MSJ 11 MSJ C11 C11 C 0 1 N N N 7.221 27.242 52.499 2.012 1.663 0.282 C11 MSJ 12 MSJ C12 C12 C 0 1 N N N 6.916 25.737 52.637 0.637 1.575 -0.384 C12 MSJ 13 MSJ S12 S12 S 0 1 N N N 8.569 23.229 50.055 -4.397 0.771 0.613 S12 MSJ 14 MSJ C13 C13 C 0 1 N N N 6.135 25.141 51.433 -0.439 1.399 0.689 C13 MSJ 15 MSJ O13 O13 O 0 1 N N N 9.683 22.439 50.227 -4.727 1.635 -0.466 O13 MSJ 16 MSJ C14 C14 C 0 1 Y N N 8.967 24.770 49.698 -4.377 -0.863 -0.046 C14 MSJ 17 MSJ C15 C15 C 0 1 Y N N 9.894 25.466 50.553 -4.376 -1.952 0.805 C15 MSJ 18 MSJ C16 C16 C 0 1 Y N N 10.278 26.836 50.417 -4.360 -3.234 0.288 C16 MSJ 19 MSJ C17 C17 C 0 1 Y N N 9.765 27.632 49.383 -4.346 -3.427 -1.081 C17 MSJ 20 MSJ N17 N17 N 0 1 N N N 7.523 22.999 51.173 -2.844 1.141 1.051 N17 MSJ 21 MSJ C18 C18 C 0 1 Y N N 8.859 26.971 48.532 -4.348 -2.338 -1.932 C18 MSJ 22 MSJ O19 O19 O 0 1 N N N 7.818 22.789 48.949 -5.150 0.709 1.817 O19 MSJ 23 MSJ C20 C20 C 0 1 Y N N 8.457 25.600 48.664 -4.368 -1.056 -1.415 C20 MSJ 24 MSJ C25 C25 C 0 1 N N N 5.187 23.155 50.150 -2.083 2.595 -0.762 C25 MSJ 25 MSJ C26 C26 C 0 1 N N N 5.568 22.965 52.523 -1.842 0.114 -0.930 C26 MSJ 26 MSJ HN3 HN3 H 0 1 N N N 9.350 31.037 49.924 6.876 -1.633 -1.040 HN3 MSJ 27 MSJ H6 H6 H 0 1 N N N 4.759 29.333 50.259 3.663 0.397 1.866 H6 MSJ 28 MSJ H7 H7 H 0 1 N N N 5.726 30.059 48.097 4.489 -1.842 2.373 H7 MSJ 29 MSJ H9 H9 H 0 1 N N N 6.698 29.659 53.387 4.339 2.525 0.706 H9 MSJ 30 MSJ H9A H9A H 0 1 N N N 5.032 29.785 52.723 4.993 2.388 -0.943 H9A MSJ 31 MSJ H11 H11 H 0 1 N N N 7.719 27.454 51.541 2.204 0.748 0.842 H11 MSJ 32 MSJ H11A H11A H 0 0 N N N 7.882 27.584 53.310 2.033 2.516 0.961 H11A MSJ 33 MSJ H12 H12 H 0 1 N N N 7.873 25.202 52.720 0.446 2.491 -0.943 H12 MSJ 34 MSJ H12A H12A H 0 0 N N N 6.307 25.594 53.542 0.617 0.723 -1.063 H12A MSJ 35 MSJ H13 H13 H 0 1 N N N 6.580 25.557 50.517 -0.418 2.251 1.369 H13 MSJ 36 MSJ H13A H13A H 0 0 N N N 5.083 25.442 51.544 -0.247 0.483 1.249 H13A MSJ 37 MSJ H15 H15 H 0 1 N N N 10.336 24.906 51.364 -4.387 -1.801 1.875 H15 MSJ 38 MSJ H16 H16 H 0 1 N N N 10.975 27.265 51.122 -4.359 -4.085 0.954 H16 MSJ 39 MSJ H17 H17 H 0 1 N N N 10.042 28.667 49.250 -4.333 -4.429 -1.484 H17 MSJ 40 MSJ HN17 HN17 H 0 0 N N N 7.991 23.308 52.001 -2.616 1.247 1.988 HN17 MSJ 41 MSJ H18 H18 H 0 1 N N N 8.434 27.539 47.718 -4.336 -2.489 -3.001 H18 MSJ 42 MSJ H20 H20 H 0 1 N N N 7.749 25.189 47.960 -4.373 -0.206 -2.080 H20 MSJ 43 MSJ H25 H25 H 0 1 N N N 5.203 22.059 50.052 -1.245 2.796 -1.430 H25 MSJ 44 MSJ H25A H25A H 0 0 N N N 4.166 23.486 50.389 -2.994 2.479 -1.348 H25A MSJ 45 MSJ H25B H25B H 0 0 N N N 5.508 23.612 49.203 -2.201 3.428 -0.068 H25B MSJ 46 MSJ H26 H26 H 0 1 N N N 5.588 21.870 52.422 -1.846 -0.810 -0.353 H26 MSJ 47 MSJ H26A H26A H 0 0 N N N 6.153 23.262 53.406 -2.741 0.162 -1.545 H26A MSJ 48 MSJ H26B H26B H 0 0 N N N 4.528 23.303 52.642 -0.961 0.139 -1.571 H26B MSJ 49 # 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 MSJ O1 C2 DOUB N N 1 MSJ C2 N3 SING N N 2 MSJ C2 C7 SING N N 3 MSJ N3 C4 SING N N 4 MSJ C4 N5 SING N N 5 MSJ C4 O8 DOUB N N 6 MSJ N5 C6 SING N N 7 MSJ N5 C9 SING N N 8 MSJ C6 C7 DOUB N N 9 MSJ C9 O10 SING N N 10 MSJ C10 C13 SING N N 11 MSJ C10 N17 SING N N 12 MSJ C10 C25 SING N N 13 MSJ C10 C26 SING N N 14 MSJ O10 C11 SING N N 15 MSJ C11 C12 SING N N 16 MSJ C12 C13 SING N N 17 MSJ S12 O13 DOUB N N 18 MSJ S12 C14 SING N N 19 MSJ S12 N17 SING N N 20 MSJ S12 O19 DOUB N N 21 MSJ C14 C15 DOUB Y N 22 MSJ C14 C20 SING Y N 23 MSJ C15 C16 SING Y N 24 MSJ C16 C17 DOUB Y N 25 MSJ C17 C18 SING Y N 26 MSJ C18 C20 DOUB Y N 27 MSJ N3 HN3 SING N N 28 MSJ C6 H6 SING N N 29 MSJ C7 H7 SING N N 30 MSJ C9 H9 SING N N 31 MSJ C9 H9A SING N N 32 MSJ C11 H11 SING N N 33 MSJ C11 H11A SING N N 34 MSJ C12 H12 SING N N 35 MSJ C12 H12A SING N N 36 MSJ C13 H13 SING N N 37 MSJ C13 H13A SING N N 38 MSJ C15 H15 SING N N 39 MSJ C16 H16 SING N N 40 MSJ C17 H17 SING N N 41 MSJ N17 HN17 SING N N 42 MSJ C18 H18 SING N N 43 MSJ C20 H20 SING N N 44 MSJ C25 H25 SING N N 45 MSJ C25 H25A SING N N 46 MSJ C25 H25B SING N N 47 MSJ C26 H26 SING N N 48 MSJ C26 H26A SING N N 49 MSJ C26 H26B SING N N 50 # 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 MSJ SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C=CC(=O)NC2=O" MSJ SMILES_CANONICAL CACTVS 3.370 "CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2" MSJ SMILES CACTVS 3.370 "CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2" MSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2ccccc2" MSJ SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2ccccc2" MSJ InChI InChI 1.03 "InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)" MSJ InChIKey InChI 1.03 RMYLCQFHDYJCJN-UHFFFAOYSA-N # 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 MSJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide" MSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methyl-pentan-2-yl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MSJ "Create component" 2010-12-06 PDBJ MSJ "Modify aromatic_flag" 2011-06-04 RCSB MSJ "Modify descriptor" 2011-06-04 RCSB #