data_8HX # _chem_comp.id 8HX _chem_comp.name "8-hydroxy-3,9-dihydro-1H-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 8-hydroxyxanthine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 168.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HX _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 4N9M _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 8HX N1 N1 N 0 1 N N N -10.019 -20.243 36.637 2.070 0.650 -0.008 N1 8HX 1 8HX C2 C2 C 0 1 N N N -10.776 -20.458 37.791 2.087 -0.693 -0.006 C2 8HX 2 8HX O2 O2 O 0 1 N N N -11.910 -20.000 37.876 3.159 -1.268 -0.010 O2 8HX 3 8HX N3 N3 N 0 1 N N N -10.243 -21.192 38.851 0.958 -1.425 0.002 N3 8HX 4 8HX C4 C4 C 0 1 Y N N -8.957 -21.709 38.739 -0.276 -0.815 0.007 C4 8HX 5 8HX C5 C5 C 0 1 Y N N -8.205 -21.501 37.587 -0.347 0.571 0.005 C5 8HX 6 8HX C6 C6 C 0 1 N N N -8.730 -20.768 36.535 0.903 1.330 0.002 C6 8HX 7 8HX O6 O6 O 0 1 N N N -8.058 -20.583 35.522 0.892 2.547 -0.000 O6 8HX 8 8HX N7 N7 N 0 1 Y N N -7.034 -22.103 37.755 -1.662 0.912 0.012 N7 8HX 9 8HX C8 C8 C 0 1 Y N N -7.063 -22.652 38.965 -2.384 -0.177 0.018 C8 8HX 10 8HX O8 O8 O 0 1 N N N -6.046 -23.363 39.514 -3.738 -0.218 0.025 O8 8HX 11 8HX N9 N9 N 0 1 Y N N -8.221 -22.429 39.571 -1.561 -1.269 0.015 N9 8HX 12 8HX HAC HAC H 0 1 N N N -10.402 -19.711 35.882 2.908 1.139 -0.013 HAC 8HX 13 8HX H1 H1 H 0 1 N N N -10.779 -21.344 39.681 1.015 -2.393 0.003 H1 8HX 14 8HX HAA HAA H 0 1 N N N -5.321 -23.404 38.902 -4.136 -0.231 -0.856 HAA 8HX 15 8HX HAB HAB H 0 1 N N N -8.487 -22.744 40.482 -1.841 -2.197 0.019 HAB 8HX 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 8HX O6 C6 DOUB N N 1 8HX C6 N1 SING N N 2 8HX C6 C5 SING N N 3 8HX N1 C2 SING N N 4 8HX C5 N7 SING Y N 5 8HX C5 C4 DOUB Y N 6 8HX N7 C8 DOUB Y N 7 8HX C2 O2 DOUB N N 8 8HX C2 N3 SING N N 9 8HX C4 N3 SING N N 10 8HX C4 N9 SING Y N 11 8HX C8 O8 SING N N 12 8HX C8 N9 SING Y N 13 8HX N1 HAC SING N N 14 8HX N3 H1 SING N N 15 8HX O8 HAA SING N N 16 8HX N9 HAB 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 8HX SMILES ACDLabs 12.01 "O=C2c1nc(O)nc1NC(=O)N2" 8HX InChI InChI 1.03 "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" 8HX InChIKey InChI 1.03 LEHOTFFKMJEONL-UHFFFAOYSA-N 8HX SMILES_CANONICAL CACTVS 3.385 "Oc1[nH]c2NC(=O)NC(=O)c2n1" 8HX SMILES CACTVS 3.385 "Oc1[nH]c2NC(=O)NC(=O)c2n1" 8HX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c12c([nH]c(n1)O)NC(=O)NC2=O" 8HX SMILES "OpenEye OEToolkits" 1.7.6 "c12c([nH]c(n1)O)NC(=O)NC2=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 8HX "SYSTEMATIC NAME" ACDLabs 12.01 "8-hydroxy-3,9-dihydro-1H-purine-2,6-dione" 8HX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-oxidanyl-3,9-dihydropurine-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 8HX "Create component" 2013-10-29 RCSB 8HX "Initial release" 2014-02-05 RCSB 8HX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8HX _pdbx_chem_comp_synonyms.name 8-hydroxyxanthine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##