data_56L # _chem_comp.id 56L _chem_comp.name "5-(propan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-05 _chem_comp.pdbx_modified_date 2016-07-29 _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 186.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56L _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 5CX0 _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 56L C10 C1 C 0 1 N N N 5.848 -15.163 -3.406 -3.349 -0.557 -0.016 C10 56L 1 56L C9 C2 C 0 1 N N N 6.657 -15.598 -2.182 -2.218 0.401 -0.399 C9 56L 2 56L C5 C3 C 0 1 N N N 4.851 -13.708 1.312 1.594 -0.108 0.040 C5 56L 3 56L C3 C4 C 0 1 N N N 5.972 -13.521 -0.826 -0.483 -1.106 0.500 C3 56L 4 56L C2 C5 C 0 1 N N N 6.477 -14.913 -0.805 -1.083 0.283 0.620 C2 56L 5 56L C1 C6 C 0 1 N N N 5.929 -15.625 0.400 -0.131 1.445 0.409 C1 56L 6 56L C11 C7 C 0 1 N N N 8.128 -15.456 -2.512 -1.694 0.040 -1.790 C11 56L 7 56L O12 O1 O 0 1 N N N 6.318 -12.801 -1.783 -1.162 -2.099 0.651 O12 56L 8 56L N4 N1 N 0 1 N N N 5.252 -13.011 0.211 0.833 -1.194 0.214 N4 56L 9 56L S7 S1 S 0 1 N N N 3.978 -12.985 2.496 3.249 -0.350 -0.326 S7 56L 10 56L N6 N2 N 0 1 N N N 5.205 -15.018 1.384 1.156 1.153 0.125 N6 56L 11 56L O8 O2 O 0 1 N N N 6.243 -16.814 0.553 -0.513 2.593 0.487 O8 56L 12 56L H1 H1 H 0 1 N N N 4.774 -15.258 -3.189 -3.635 -0.384 1.022 H1 56L 13 56L H2 H2 H 0 1 N N N 6.082 -14.115 -3.647 -4.208 -0.382 -0.664 H2 56L 14 56L H3 H3 H 0 1 N N N 6.107 -15.803 -4.263 -3.009 -1.586 -0.132 H3 56L 15 56L H4 H4 H 0 1 N N N 6.460 -16.670 -2.031 -2.595 1.423 -0.406 H4 56L 16 56L H5 H5 H 0 1 N N N 7.525 -14.761 -0.508 -1.513 0.381 1.617 H5 56L 17 56L H6 H6 H 0 1 N N N 8.730 -15.764 -1.645 -2.503 0.124 -2.516 H6 56L 18 56L H7 H7 H 0 1 N N N 8.374 -16.094 -3.374 -0.889 0.722 -2.063 H7 56L 19 56L H8 H8 H 0 1 N N N 8.349 -14.407 -2.758 -1.318 -0.983 -1.783 H8 56L 20 56L H9 H9 H 0 1 N N N 4.996 -12.046 0.161 1.239 -2.071 0.132 H9 56L 21 56L H10 H10 H 0 1 N N N 4.927 -15.553 2.182 1.782 1.880 -0.021 H10 56L 22 # 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 56L C10 C9 SING N N 1 56L C11 C9 SING N N 2 56L C9 C2 SING N N 3 56L O12 C3 DOUB N N 4 56L C3 C2 SING N N 5 56L C3 N4 SING N N 6 56L C2 C1 SING N N 7 56L N4 C5 SING N N 8 56L C1 O8 DOUB N N 9 56L C1 N6 SING N N 10 56L C5 N6 SING N N 11 56L C5 S7 DOUB N N 12 56L C10 H1 SING N N 13 56L C10 H2 SING N N 14 56L C10 H3 SING N N 15 56L C9 H4 SING N N 16 56L C2 H5 SING N N 17 56L C11 H6 SING N N 18 56L C11 H7 SING N N 19 56L C11 H8 SING N N 20 56L N4 H9 SING N N 21 56L N6 H10 SING N N 22 # 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 56L SMILES ACDLabs 12.01 "CC(C1C(NC(NC1=O)=S)=O)C" 56L InChI InChI 1.03 "InChI=1S/C7H10N2O2S/c1-3(2)4-5(10)8-7(12)9-6(4)11/h3-4H,1-2H3,(H2,8,9,10,11,12)" 56L InChIKey InChI 1.03 QWVRNSPNBZGMRZ-UHFFFAOYSA-N 56L SMILES_CANONICAL CACTVS 3.385 "CC(C)C1C(=O)NC(=S)NC1=O" 56L SMILES CACTVS 3.385 "CC(C)C1C(=O)NC(=S)NC1=O" 56L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C1C(=O)NC(=S)NC1=O" 56L SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1C(=O)NC(=S)NC1=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 56L "SYSTEMATIC NAME" ACDLabs 12.01 "5-(propan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" 56L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56L "Create component" 2015-08-05 PDBJ 56L "Initial release" 2016-08-03 RCSB #