data_8TX # _chem_comp.id 8TX _chem_comp.name 8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 184.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TX _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 3LBG _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 8TX N1 N1 N 0 1 N N N 29.934 27.501 36.274 -2.456 0.615 0.000 N1 8TX 1 8TX C2 C2 C 0 1 N N N 29.036 27.307 37.275 -2.457 -0.730 0.000 C2 8TX 2 8TX O2 O2 O 0 1 N N N 27.914 27.653 37.261 -3.518 -1.326 0.001 O2 8TX 3 8TX N3 N3 N 0 1 N N N 29.464 26.669 38.445 -1.307 -1.430 -0.001 N3 8TX 4 8TX C4 C4 C 0 1 N N N 30.714 26.252 38.456 -0.097 -0.776 -0.000 C4 8TX 5 8TX C5 C5 C 0 1 N N N 31.625 26.375 37.418 -0.075 0.592 0.000 C5 8TX 6 8TX C6 C6 C 0 1 N N N 31.239 27.040 36.210 -1.294 1.301 0.000 C6 8TX 7 8TX O6 O6 O 0 1 N N N 31.942 27.233 35.238 -1.298 2.519 -0.000 O6 8TX 8 8TX N7 N7 N 0 1 N N N 32.788 25.820 37.711 1.267 0.984 0.000 N7 8TX 9 8TX C8 C8 C 0 1 N N N 32.629 25.329 38.987 2.018 -0.136 -0.000 C8 8TX 10 8TX S8 S8 S 0 1 N N N 33.744 24.599 39.866 3.730 -0.186 0.000 S8 8TX 11 8TX N9 N9 N 0 1 N N N 31.365 25.570 39.447 1.204 -1.209 -0.001 N9 8TX 12 8TX HN1 HN1 H 0 1 N N N 29.616 28.039 35.493 -3.298 1.096 -0.003 HN1 8TX 13 8TX HN3 HN3 H 0 1 N N N 28.856 26.537 39.228 -1.332 -2.400 -0.001 HN3 8TX 14 8TX HN7 HN7 H 0 1 N N N 33.603 25.768 37.134 1.598 1.895 0.000 HN7 8TX 15 8TX HN9 HN9 H 0 1 N N N 30.990 25.301 40.334 1.491 -2.135 -0.001 HN9 8TX 16 # 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 8TX N1 C2 SING N N 1 8TX N1 C6 SING N N 2 8TX C2 O2 DOUB N N 3 8TX C2 N3 SING N N 4 8TX N3 C4 SING N N 5 8TX C4 C5 DOUB N N 6 8TX C4 N9 SING N N 7 8TX C5 C6 SING N N 8 8TX C5 N7 SING N N 9 8TX C6 O6 DOUB N N 10 8TX N7 C8 SING N N 11 8TX C8 S8 DOUB N N 12 8TX C8 N9 SING N N 13 8TX N1 HN1 SING N N 14 8TX N3 HN3 SING N N 15 8TX N7 HN7 SING N N 16 8TX N9 HN9 SING N N 17 # 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 8TX SMILES_CANONICAL CACTVS 3.352 "O=C1NC(=O)C2=C(N1)NC(=S)N2" 8TX SMILES CACTVS 3.352 "O=C1NC(=O)C2=C(N1)NC(=S)N2" 8TX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C12=C(NC(=O)NC1=O)NC(=S)N2" 8TX SMILES "OpenEye OEToolkits" 1.7.0 "C12=C(NC(=O)NC1=O)NC(=S)N2" 8TX InChI InChI 1.03 "InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)" 8TX InChIKey InChI 1.03 KFQXXACDWBTCDT-UHFFFAOYSA-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 8TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 8-sulfanylidene-7,9-dihydro-3H-purine-2,6-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 8TX "Create component" 2010-01-21 PDBJ 8TX "Modify descriptor" 2011-06-04 RCSB #