data_QYA # _chem_comp.id QYA _chem_comp.name "2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-15 _chem_comp.pdbx_modified_date 2020-03-06 _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 324.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QYA _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 6VJ3 _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 QYA C12 C1 C 0 1 N N N 14.820 8.766 10.836 4.085 0.352 -1.401 C12 QYA 1 QYA C14 C2 C 0 1 N N N 13.648 8.051 8.919 5.621 1.269 0.176 C14 QYA 2 QYA C16 C3 C 0 1 N N N 15.370 6.782 9.773 4.260 -0.533 0.776 C16 QYA 3 QYA C01 C4 C 0 1 Y N N 14.913 3.143 15.411 -2.524 0.765 -0.451 C01 QYA 4 QYA C02 C5 C 0 1 Y N N 15.266 4.258 14.672 -1.277 0.210 -0.662 C02 QYA 5 QYA C03 C6 C 0 1 Y N N 16.584 4.453 14.310 -1.065 -1.137 -0.403 C03 QYA 6 QYA C04 C7 C 0 1 Y N N 17.542 3.514 14.679 -2.109 -1.923 0.069 C04 QYA 7 QYA C05 C8 C 0 1 Y N N 17.189 2.401 15.437 -3.353 -1.362 0.278 C05 QYA 8 QYA C06 C9 C 0 1 Y N N 15.861 2.208 15.796 -3.561 -0.020 0.018 C06 QYA 9 QYA C08 C10 C 0 1 N N N 16.089 6.311 12.620 1.308 -0.967 -0.413 C08 QYA 10 QYA C09 C11 C 0 1 N N N 16.605 7.444 11.734 2.661 -1.535 -0.756 C09 QYA 11 QYA C13 C12 C 0 1 N N N 13.827 8.985 9.906 5.037 1.265 -1.114 C13 QYA 12 QYA N07 N1 N 0 1 N N N 17.011 5.586 13.491 0.197 -1.702 -0.616 N07 QYA 13 QYA N11 N2 N 0 1 N N N 15.573 7.675 10.745 3.698 -0.548 -0.445 N11 QYA 14 QYA N15 N3 N 0 1 N N N 14.416 6.994 8.883 5.216 0.362 1.088 N15 QYA 15 QYA N22 N4 N 0 1 N N N 15.839 -0.643 16.066 -6.003 0.547 -1.118 N22 QYA 16 QYA O10 O1 O 0 1 N N N 14.928 6.062 12.559 1.219 0.153 0.045 O10 QYA 17 QYA O17 O2 O 0 1 N N N 16.043 5.808 9.696 3.901 -1.341 1.611 O17 QYA 18 QYA O18 O3 O 0 1 N N N 12.806 8.197 8.102 6.482 2.082 0.458 O18 QYA 19 QYA O20 O4 O 0 1 N N N 13.801 0.882 16.709 -5.801 -0.135 1.245 O20 QYA 20 QYA O21 O5 O 0 1 N N N 15.730 0.938 18.140 -4.935 2.084 0.490 O21 QYA 21 QYA S19 S1 S 0 1 N N N 15.261 0.785 16.766 -5.149 0.693 0.293 S19 QYA 22 QYA H121 H1 H 0 0 N N N 14.985 9.476 11.633 3.628 0.334 -2.380 H121 QYA 23 QYA H011 H2 H 0 0 N N N 13.880 2.999 15.693 -2.688 1.814 -0.649 H011 QYA 24 QYA H021 H3 H 0 0 N N N 14.512 4.974 14.379 -0.468 0.824 -1.030 H021 QYA 25 QYA H041 H4 H 0 0 N N N 18.569 3.650 14.374 -1.947 -2.971 0.272 H041 QYA 26 QYA H051 H5 H 0 0 N N N 17.943 1.692 15.744 -4.166 -1.973 0.644 H051 QYA 27 QYA H092 H6 H 0 0 N N N 17.545 7.149 11.245 2.834 -2.439 -0.172 H092 QYA 28 QYA H091 H7 H 0 0 N N N 16.772 8.352 12.332 2.695 -1.776 -1.818 H091 QYA 29 QYA H131 H8 H 0 0 N N N 13.207 9.868 9.954 5.349 1.983 -1.858 H131 QYA 30 QYA H071 H9 H 0 0 N N N 17.968 5.875 13.528 0.273 -2.624 -0.909 H071 QYA 31 QYA H1 H10 H 0 1 N N N 14.277 6.322 8.156 5.611 0.358 1.974 H1 QYA 32 QYA H221 H11 H 0 0 N N N 15.514 -1.428 16.593 -5.595 0.125 -1.890 H221 QYA 33 QYA H222 H12 H 0 0 N N N 15.506 -0.712 15.126 -6.911 0.883 -1.173 H222 QYA 34 # # 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 QYA O18 C14 DOUB N N 1 QYA N15 C14 SING N N 2 QYA N15 C16 SING N N 3 QYA C14 C13 SING N N 4 QYA O17 C16 DOUB N N 5 QYA C16 N11 SING N N 6 QYA C13 C12 DOUB N N 7 QYA N11 C12 SING N N 8 QYA N11 C09 SING N N 9 QYA C09 C08 SING N N 10 QYA O10 C08 DOUB N N 11 QYA C08 N07 SING N N 12 QYA N07 C03 SING N N 13 QYA C03 C02 DOUB Y N 14 QYA C03 C04 SING Y N 15 QYA C02 C01 SING Y N 16 QYA C04 C05 DOUB Y N 17 QYA C01 C06 DOUB Y N 18 QYA C05 C06 SING Y N 19 QYA C06 S19 SING N N 20 QYA N22 S19 SING N N 21 QYA O20 S19 DOUB N N 22 QYA S19 O21 DOUB N N 23 QYA C12 H121 SING N N 24 QYA C01 H011 SING N N 25 QYA C02 H021 SING N N 26 QYA C04 H041 SING N N 27 QYA C05 H051 SING N N 28 QYA C09 H092 SING N N 29 QYA C09 H091 SING N N 30 QYA C13 H131 SING N N 31 QYA N07 H071 SING N N 32 QYA N15 H1 SING N N 33 QYA N22 H221 SING N N 34 QYA N22 H222 SING N N 35 # # 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 QYA SMILES ACDLabs 12.01 "C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O)=O)=O)=O" QYA InChI InChI 1.03 "InChI=1S/C12H12N4O5S/c13-22(20,21)9-3-1-8(2-4-9)14-11(18)7-16-6-5-10(17)15-12(16)19/h1-6H,7H2,(H,14,18)(H2,13,20,21)(H,15,17,19)" QYA InChIKey InChI 1.03 FIFNUJTXJIFDBS-UHFFFAOYSA-N QYA SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1" QYA SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1" QYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O)N" QYA SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)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 QYA "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide" QYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-~{N}-(4-sulfamoylphenyl)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 QYA "Create component" 2020-01-15 RCSB QYA "Initial release" 2020-03-11 RCSB ##