data_EWY # _chem_comp.id EWY _chem_comp.name "3-{[(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 2014-07-24 _chem_comp.pdbx_modified_date 2015-01-16 _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 EWY _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 4QSB _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 EWY O20 O20 O 0 1 N N N -6.105 10.667 8.402 -7.241 -1.037 -0.036 O20 EWY 1 EWY C18 C18 C 0 1 N N N -5.475 9.875 9.089 -6.157 -0.478 -0.028 C18 EWY 2 EWY C22 C22 C 0 1 N N N -4.070 9.853 9.131 -6.074 0.926 -0.035 C22 EWY 3 EWY C17 C17 C 0 1 N N N -3.413 8.898 9.927 -4.843 1.515 -0.025 C17 EWY 4 EWY C21 C21 C 0 1 N N N -1.913 8.857 9.989 -4.728 3.017 -0.031 C21 EWY 5 EWY N16 N16 N 0 1 N N N -4.149 8.004 10.656 -3.744 0.765 -0.009 N16 EWY 6 EWY N19 N19 N 0 1 N N N -6.158 8.951 9.821 -5.013 -1.195 -0.006 N19 EWY 7 EWY C15 C15 C 0 1 N N N -5.515 8.042 10.588 -3.812 -0.553 -0.003 C15 EWY 8 EWY S14 S14 S 0 1 N N N -6.607 6.944 11.440 -2.325 -1.497 0.024 S14 EWY 9 EWY C13 C13 C 0 1 N N N -5.333 6.072 12.440 -1.104 -0.161 0.019 C13 EWY 10 EWY C11 C11 C 0 1 N N N -5.908 4.953 13.248 0.284 -0.748 0.040 C11 EWY 11 EWY O12 O12 O 0 1 N N N -7.148 4.847 13.214 0.433 -1.951 0.058 O12 EWY 12 EWY C2 C2 C 0 1 Y N N -5.099 4.014 14.046 1.458 0.139 0.040 C2 EWY 13 EWY C3 C3 C 0 1 Y N N -5.704 2.998 14.825 2.748 -0.402 0.054 C3 EWY 14 EWY C4 C4 C 0 1 Y N N -4.979 2.088 15.570 3.843 0.435 0.054 C4 EWY 15 EWY S7 S7 S 0 1 N N N -5.761 0.880 16.644 5.469 -0.244 0.071 S7 EWY 16 EWY O9 O9 O 0 1 N N N -7.226 0.930 16.548 5.353 -1.547 0.627 O9 EWY 17 EWY N10 N10 N 0 1 N N N -5.241 -0.544 16.123 5.931 -0.448 -1.506 N10 EWY 18 EWY O8 O8 O 0 1 N N N -5.249 1.119 18.037 6.317 0.759 0.612 O8 EWY 19 EWY C5 C5 C 0 1 Y N N -3.573 2.224 15.600 3.669 1.808 0.039 C5 EWY 20 EWY C6 C6 C 0 1 Y N N -2.965 3.219 14.804 2.396 2.352 0.025 C6 EWY 21 EWY C1 C1 C 0 1 Y N N -3.675 4.159 14.106 1.291 1.527 0.020 C1 EWY 22 EWY H1 H1 H 0 1 N N N -3.498 10.566 8.555 -6.970 1.528 -0.047 H1 EWY 23 EWY H3 H3 H 0 1 N N N -1.595 8.050 10.665 -4.710 3.385 0.995 H3 EWY 24 EWY H4 H4 H 0 1 N N N -1.509 8.672 8.983 -3.807 3.309 -0.537 H4 EWY 25 EWY H5 H5 H 0 1 N N N -1.535 9.820 10.364 -5.582 3.445 -0.556 H5 EWY 26 EWY H6 H6 H 0 1 N N N -4.571 5.662 11.761 -1.229 0.442 -0.881 H6 EWY 27 EWY H7 H7 H 0 1 N N N -4.864 6.796 13.123 -1.247 0.466 0.899 H7 EWY 28 EWY H8 H8 H 0 1 N N N -6.782 2.931 14.837 2.885 -1.473 0.067 H8 EWY 29 EWY H9 H9 H 0 1 N N N -5.641 -1.270 16.682 6.869 -0.387 -1.748 H9 EWY 30 EWY H10 H10 H 0 1 N N N -5.513 -0.669 15.169 5.265 -0.630 -2.187 H10 EWY 31 EWY H11 H11 H 0 1 N N N -2.973 1.577 16.222 4.531 2.459 0.038 H11 EWY 32 EWY H12 H12 H 0 1 N N N -1.887 3.240 14.743 2.268 3.424 0.014 H12 EWY 33 EWY H13 H13 H 0 1 N N N -3.178 4.983 13.616 0.298 1.952 0.005 H13 EWY 34 EWY H2 H2 H 0 1 N N N -7.158 8.945 9.790 -5.047 -2.164 0.003 H2 EWY 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 EWY O20 C18 DOUB N N 1 EWY C18 C22 SING N N 2 EWY C18 N19 SING N N 3 EWY C22 C17 DOUB N N 4 EWY N19 C15 SING N N 5 EWY C17 C21 SING N N 6 EWY C17 N16 SING N N 7 EWY C15 N16 DOUB N N 8 EWY C15 S14 SING N N 9 EWY S14 C13 SING N N 10 EWY C13 C11 SING N N 11 EWY O12 C11 DOUB N N 12 EWY C11 C2 SING N N 13 EWY C2 C1 DOUB Y N 14 EWY C2 C3 SING Y N 15 EWY C1 C6 SING Y N 16 EWY C6 C5 DOUB Y N 17 EWY C3 C4 DOUB Y N 18 EWY C4 C5 SING Y N 19 EWY C4 S7 SING N N 20 EWY N10 S7 SING N N 21 EWY O9 S7 DOUB N N 22 EWY S7 O8 DOUB N N 23 EWY C22 H1 SING N N 24 EWY C21 H3 SING N N 25 EWY C21 H4 SING N N 26 EWY C21 H5 SING N N 27 EWY C13 H6 SING N N 28 EWY C13 H7 SING N N 29 EWY C3 H8 SING N N 30 EWY N10 H9 SING N N 31 EWY N10 H10 SING N N 32 EWY C5 H11 SING N N 33 EWY C6 H12 SING N N 34 EWY C1 H13 SING N N 35 EWY N19 H2 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 EWY SMILES ACDLabs 12.01 "O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C" EWY InChI InChI 1.03 "InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)" EWY InChIKey InChI 1.03 NYRNFJQJOXIJHL-UHFFFAOYSA-N EWY SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O" EWY SMILES CACTVS 3.385 "CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O" EWY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N" EWY SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)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 EWY "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide" EWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[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 EWY "Create component" 2014-07-24 PDBJ EWY "Initial release" 2015-01-21 RCSB #