data_E59 # _chem_comp.id E59 _chem_comp.name "4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2012-04-06 _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 339.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E59 _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 3S8X _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 E59 N1 N1 N 0 1 N N N -1.989 7.779 12.539 5.254 0.686 0.023 N1 E59 1 E59 C2 C2 C 0 1 N N N -2.006 9.079 12.285 6.181 -0.296 0.021 C2 E59 2 E59 C3 C3 C 0 1 N N N -1.459 9.961 13.208 5.748 -1.634 0.002 C3 E59 3 E59 C4 C4 C 0 1 N N N -0.908 9.431 14.364 4.409 -1.894 -0.013 C4 E59 4 E59 N5 N5 N 0 1 N N N -0.919 8.121 14.558 3.533 -0.892 -0.010 N5 E59 5 E59 C6 C6 C 0 1 N N N -1.452 7.304 13.657 3.931 0.366 0.008 C6 E59 6 E59 O7 O7 O 0 1 N N N -2.513 9.488 11.238 7.371 -0.027 0.034 O7 E59 7 E59 C8 C8 C 0 1 N N N -0.295 10.321 15.400 3.920 -3.319 -0.034 C8 E59 8 E59 S9 S9 S 0 1 N N N -1.455 5.543 13.941 2.728 1.654 0.019 S9 E59 9 E59 C10 C10 C 0 1 N N N -2.778 5.119 12.824 1.211 0.667 -0.009 C10 E59 10 E59 C11 C11 C 0 1 N N N -4.138 5.383 13.365 0.015 1.584 -0.004 C11 E59 11 E59 O12 O12 O 0 1 N N N -4.812 6.392 13.113 0.173 2.786 0.017 O12 E59 12 E59 C13 C13 C 0 1 Y N N -4.613 4.313 14.231 -1.345 1.021 -0.023 C13 E59 13 E59 C14 C14 C 0 1 Y N N -5.904 4.295 14.723 -1.531 -0.365 -0.041 C14 E59 14 E59 C15 C15 C 0 1 Y N N -6.301 3.241 15.532 -2.808 -0.885 -0.059 C15 E59 15 E59 C16 C16 C 0 1 Y N N -5.407 2.224 15.838 -3.904 -0.039 -0.060 C16 E59 16 E59 C17 C17 C 0 1 Y N N -4.115 2.236 15.341 -3.727 1.334 -0.043 C17 E59 17 E59 C18 C18 C 0 1 Y N N -3.718 3.290 14.534 -2.457 1.869 -0.019 C18 E59 18 E59 S19 S19 S 0 1 N N N -5.924 0.888 16.854 -5.531 -0.714 -0.083 S19 E59 19 E59 O20 O20 O 0 1 N N N -7.438 0.878 16.825 -6.375 0.294 -0.624 O20 E59 20 E59 O21 O21 O 0 1 N N N -5.388 1.058 18.258 -5.418 -2.015 -0.641 O21 E59 21 E59 N22 N22 N 0 1 N N N -5.331 -0.577 16.139 -5.999 -0.919 1.492 N22 E59 22 E59 H1 H1 H 0 1 N N N -2.388 7.144 11.877 5.530 1.616 0.040 H1 E59 23 E59 H3 H3 H 0 1 N N N -1.463 11.026 13.030 6.465 -2.442 -0.001 H3 E59 24 E59 H8 H8 H 0 1 N N N 0.084 9.709 16.232 3.793 -3.675 0.988 H8 E59 25 E59 H8A H8A H 0 1 N N N 0.536 10.886 14.952 2.965 -3.368 -0.557 H8A E59 26 E59 H8B H8B H 0 1 N N N -1.054 11.022 15.777 4.648 -3.946 -0.549 H8B E59 27 E59 H10 H10 H 0 1 N N N -2.655 5.718 11.910 1.193 0.052 -0.909 H10 E59 28 E59 H10A H10A H 0 0 N N N -2.704 4.044 12.603 1.179 0.024 0.871 H10A E59 29 E59 H14 H14 H 0 1 N N N -6.594 5.090 14.481 -0.677 -1.026 -0.041 H14 E59 30 E59 H15 H15 H 0 1 N N N -7.307 3.211 15.924 -2.954 -1.955 -0.073 H15 E59 31 E59 H17 H17 H 0 1 N N N -3.428 1.437 15.578 -4.587 1.987 -0.044 H17 E59 32 E59 H18 H18 H 0 1 N N N -2.713 3.318 14.139 -2.321 2.940 -0.001 H18 E59 33 E59 HN22 HN22 H 0 0 N N N -5.611 -1.358 16.697 -6.937 -0.855 1.732 HN22 E59 34 E59 HN2A HN2A H 0 0 N N N -5.708 -0.674 15.218 -5.335 -1.104 2.175 HN2A E59 35 # 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 E59 N1 C6 SING N N 1 E59 C2 N1 SING N N 2 E59 C2 C3 SING N N 3 E59 C3 C4 DOUB N N 4 E59 C4 N5 SING N N 5 E59 C4 C8 SING N N 6 E59 C6 N5 DOUB N N 7 E59 C6 S9 SING N N 8 E59 O7 C2 DOUB N N 9 E59 C10 S9 SING N N 10 E59 C10 C11 SING N N 11 E59 C11 C13 SING N N 12 E59 O12 C11 DOUB N N 13 E59 C13 C18 DOUB Y N 14 E59 C13 C14 SING Y N 15 E59 C14 C15 DOUB Y N 16 E59 C15 C16 SING Y N 17 E59 C16 S19 SING N N 18 E59 C17 C16 DOUB Y N 19 E59 C18 C17 SING Y N 20 E59 S19 O21 DOUB N N 21 E59 O20 S19 DOUB N N 22 E59 N22 S19 SING N N 23 E59 N1 H1 SING N N 24 E59 C3 H3 SING N N 25 E59 C8 H8 SING N N 26 E59 C8 H8A SING N N 27 E59 C8 H8B SING N N 28 E59 C10 H10 SING N N 29 E59 C10 H10A SING N N 30 E59 C14 H14 SING N N 31 E59 C15 H15 SING N N 32 E59 C17 H17 SING N N 33 E59 C18 H18 SING N N 34 E59 N22 HN22 SING N N 35 E59 N22 HN2A SING N N 36 # 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 E59 SMILES ACDLabs 12.01 "O=C2C=C(N=C(SCC(=O)c1ccc(cc1)S(=O)(=O)N)N2)C" E59 InChI InChI 1.03 "InChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)" E59 InChIKey InChI 1.03 UZGWPPSMIYIVBV-UHFFFAOYSA-N E59 SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)(=O)=O" E59 SMILES CACTVS 3.370 "CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)(=O)=O" E59 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)S(=O)(=O)N" E59 SMILES "OpenEye OEToolkits" 1.7.2 "CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)S(=O)(=O)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 E59 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide" E59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[2-[(4-methyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoyl]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 E59 "Create component" 2011-06-08 RCSB #