data_2ON # _chem_comp.id 2ON _chem_comp.name 2-sulfanyl-1,9-dihydro-6H-purin-6-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-23 _chem_comp.pdbx_modified_date 2015-03-27 _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 168.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ON _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 4PDG _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 2ON C6 C6 C 0 1 N N N 18.813 59.248 11.624 -0.333 -1.451 0.001 C6 2ON 1 2ON N1 N1 N 0 1 N N N 20.122 59.055 11.435 0.987 -1.161 0.000 N1 2ON 2 2ON C2 C2 C 0 1 N N N 20.745 59.625 10.397 1.407 0.137 0.000 C2 2ON 3 2ON N3 N3 N 0 1 N N N 20.123 60.403 9.498 0.558 1.142 0.001 N3 2ON 4 2ON C4 C4 C 0 1 Y N N 18.804 60.625 9.647 -0.763 0.931 0.001 C4 2ON 5 2ON C5 C5 C 0 1 Y N N 18.099 60.045 10.726 -1.256 -0.379 -0.005 C5 2ON 6 2ON N9 N9 N 0 1 Y N N 17.906 61.342 8.935 -1.859 1.750 0.002 N9 2ON 7 2ON C8 C8 C 0 1 Y N N 16.713 61.232 9.518 -2.967 0.952 0.002 C8 2ON 8 2ON N7 N7 N 0 1 Y N N 16.816 60.457 10.598 -2.609 -0.299 -0.003 N7 2ON 9 2ON O6 O6 O 0 1 N N N 18.264 58.730 12.579 -0.719 -2.607 0.002 O6 2ON 10 2ON S2 S2 S 0 1 N N N 22.472 59.323 10.209 3.136 0.477 -0.000 S2 2ON 11 2ON HN1 HN1 H 0 1 N N N 20.638 58.482 12.072 1.639 -1.879 0.000 HN1 2ON 12 2ON HS2 HS2 H 0 1 N N N 22.749 59.998 9.133 3.108 1.887 -0.001 HS2 2ON 13 2ON HC8 HC8 H 0 1 N N N 15.803 61.698 9.170 -3.987 1.306 0.002 HC8 2ON 14 2ON HN9 HN9 H 0 1 N N N 18.104 61.868 8.108 -1.851 2.720 0.002 HN9 2ON 15 # 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 2ON C5 C6 SING N N 1 2ON N1 C6 SING N N 2 2ON C6 O6 DOUB N N 3 2ON C2 N1 SING N N 4 2ON N1 HN1 SING N N 5 2ON N3 C2 DOUB N N 6 2ON S2 C2 SING N N 7 2ON N3 C4 SING N N 8 2ON S2 HS2 SING N N 9 2ON N9 C4 SING Y N 10 2ON C4 C5 DOUB Y N 11 2ON N7 C5 SING Y N 12 2ON N9 C8 SING Y N 13 2ON C8 N7 DOUB Y N 14 2ON C8 HC8 SING N N 15 2ON N9 HN9 SING N N 16 # 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 2ON SMILES ACDLabs 12.01 "O=C1c2ncnc2N=C(S)N1" 2ON InChI InChI 1.03 "InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" 2ON InChIKey InChI 1.03 XNHFAGRBSMMFKL-UHFFFAOYSA-N 2ON SMILES_CANONICAL CACTVS 3.370 "SC1=Nc2[nH]cnc2C(=O)N1" 2ON SMILES CACTVS 3.370 "SC1=Nc2[nH]cnc2C(=O)N1" 2ON SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1[nH]c2c(n1)C(=O)NC(=N2)S" 2ON SMILES "OpenEye OEToolkits" 1.7.6 "c1[nH]c2c(n1)C(=O)NC(=N2)S" # 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 2ON "SYSTEMATIC NAME" ACDLabs 12.01 2-sulfanyl-1,9-dihydro-6H-purin-6-one 2ON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-sulfanyl-1,9-dihydropurin-6-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2ON "Create component" 2014-04-23 RCSB 2ON "Modify atom id" 2014-04-28 RCSB 2ON "Initial release" 2015-04-01 RCSB #