data_8NX # _chem_comp.id 8NX _chem_comp.name "8-nitro-3,7-dihydro-1H-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H3 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "8-nitro xanthine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 197.108 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NX _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 3LD4 _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 8NX N1 N1 N 0 1 N N N 29.384 27.217 36.351 -2.753 0.580 0.000 N1 8NX 1 8NX C2 C2 C 0 1 N N N 28.568 27.078 37.455 -2.730 -0.764 0.000 C2 8NX 2 8NX O2 O2 O 0 1 N N N 27.454 27.509 37.481 -3.781 -1.375 0.001 O2 8NX 3 8NX N3 N3 N 0 1 N N N 29.111 26.399 38.554 -1.571 -1.451 -0.001 N3 8NX 4 8NX C4 C4 C 0 1 Y N N 30.377 26.009 38.436 -0.362 -0.774 -0.001 C4 8NX 5 8NX C5 C5 C 0 1 Y N N 31.196 26.061 37.314 -0.371 0.615 -0.000 C5 8NX 6 8NX C6 C6 C 0 1 N N N 30.674 26.797 36.184 -1.608 1.295 -0.000 C6 8NX 7 8NX O6 O6 O 0 1 N N N 31.265 26.989 35.110 -1.642 2.512 -0.000 O6 8NX 8 8NX N7 N7 N 0 1 Y N N 32.364 25.461 37.492 0.952 1.010 0.000 N7 8NX 9 8NX C8 C8 C 0 1 Y N N 32.292 25.081 38.731 1.697 -0.112 -0.000 C8 8NX 10 8NX N9 N9 N 0 1 Y N N 31.130 25.322 39.377 0.916 -1.162 -0.001 N9 8NX 11 8NX N10 N10 N 1 1 N N N 33.165 24.394 39.479 3.177 -0.152 0.000 N10 8NX 12 8NX O11 O11 O 0 1 N N N 33.878 23.455 39.049 3.814 0.886 0.001 O11 8NX 13 8NX O12 O12 O -1 1 N N N 33.259 24.647 40.716 3.757 -1.223 -0.000 O12 8NX 14 8NX HN1 HN1 H 0 1 N N N 28.977 27.688 35.568 -3.605 1.043 -0.004 HN1 8NX 15 8NX HN3 HN3 H 0 1 N N N 28.577 26.218 39.380 -1.584 -2.421 -0.001 HN3 8NX 16 8NX HN7 HN7 H 0 1 N N N 33.110 25.334 36.839 1.282 1.922 0.000 HN7 8NX 17 # # 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 8NX N1 C2 SING N N 1 8NX N1 C6 SING N N 2 8NX C2 O2 DOUB N N 3 8NX C2 N3 SING N N 4 8NX N3 C4 SING N N 5 8NX C4 C5 DOUB Y N 6 8NX C4 N9 SING Y N 7 8NX C5 C6 SING N N 8 8NX C5 N7 SING Y N 9 8NX C6 O6 DOUB N N 10 8NX N7 C8 SING Y N 11 8NX C8 N9 DOUB Y N 12 8NX C8 N10 SING N N 13 8NX N10 O11 DOUB N N 14 8NX N10 O12 SING N N 15 8NX N1 HN1 SING N N 16 8NX N3 HN3 SING N N 17 8NX N7 HN7 SING N N 18 # # 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 8NX SMILES_CANONICAL CACTVS 3.352 "[O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1" 8NX SMILES CACTVS 3.352 "[O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1" 8NX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c12c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O" 8NX SMILES "OpenEye OEToolkits" 1.7.0 "c12c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O" 8NX InChI InChI 1.03 "InChI=1S/C5H3N5O4/c11-3-1-2(8-5(12)9-3)7-4(6-1)10(13)14/h(H3,6,7,8,9,11,12)" 8NX InChIKey InChI 1.03 LXDVSSPKQAHSGS-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 8NX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "8-nitro-3,7-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 8NX "Create component" 2010-02-03 PDBJ 8NX "Modify aromatic_flag" 2011-06-04 RCSB 8NX "Modify descriptor" 2011-06-04 RCSB 8NX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8NX _pdbx_chem_comp_synonyms.name "8-nitro xanthine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##