data_XDS # _chem_comp.id XDS _chem_comp.name "(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-01 _chem_comp.pdbx_modified_date 2014-10-24 _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 214.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XDS _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 4CW2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XDS O4 O4 O 0 1 N N N 27.921 27.467 37.534 -2.939 -2.027 0.113 O4 XDS 1 XDS C4 C4 C 0 1 N N N 29.081 27.103 37.492 -1.995 -1.281 -0.071 C4 XDS 2 XDS N2 N2 N 0 1 N N N 29.820 27.281 36.307 -2.251 -0.066 -0.580 N2 XDS 3 XDS C3 C3 C 0 1 N N N 31.140 26.995 36.119 -1.315 0.917 -0.555 C3 XDS 4 XDS O3 O3 O 0 1 N N N 31.716 27.081 35.042 -1.524 2.021 -1.012 O3 XDS 5 XDS N3 N3 N 0 1 N N N 29.642 26.408 38.568 -0.772 -1.728 0.254 N3 XDS 6 XDS C5 C5 C 0 1 N N N 30.892 26.158 38.475 0.267 -0.960 0.178 C5 XDS 7 XDS N N N 0 1 N N N 31.701 25.381 39.235 1.619 -1.023 0.120 N XDS 8 XDS C C C 0 1 N N N 31.307 24.793 40.515 2.448 -2.071 0.722 C XDS 9 XDS C2 C2 C 0 1 N N S 31.866 26.676 37.417 0.003 0.544 0.079 C2 XDS 10 XDS O1 O1 O 0 1 N N N 32.084 28.132 37.797 0.101 1.139 1.375 O1 XDS 11 XDS O2 O2 O 0 1 N N N 32.634 28.296 39.155 -0.103 2.594 1.382 O2 XDS 12 XDS N1 N1 N 0 1 N N N 33.035 25.862 37.438 1.121 0.976 -0.767 N1 XDS 13 XDS C1 C1 C 0 1 N N N 32.949 25.186 38.643 2.080 0.035 -0.581 C1 XDS 14 XDS O O O 0 1 N N N 33.846 24.488 39.124 3.218 0.132 -0.997 O XDS 15 XDS H2 H2 H 0 1 N N N 29.326 27.656 35.522 -3.120 0.113 -0.973 H2 XDS 16 XDS HC1 HC1 H 0 1 N N N 32.145 24.210 40.924 2.591 -2.878 0.003 HC1 XDS 17 XDS HC2 HC2 H 0 1 N N N 31.039 25.594 41.220 3.417 -1.655 0.998 HC2 XDS 18 XDS HC3 HC3 H 0 1 N N N 30.440 24.133 40.364 1.953 -2.461 1.611 HC3 XDS 19 XDS H1 H1 H 0 1 N N N 33.751 25.795 36.744 1.165 1.763 -1.332 H1 XDS 20 XDS H3 H3 H 0 1 N N N 32.750 29.220 39.341 -0.036 2.996 2.259 H3 XDS 21 # 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 XDS O4 C4 DOUB N N 1 XDS C4 N2 SING N N 2 XDS C4 N3 SING N N 3 XDS N2 C3 SING N N 4 XDS C3 O3 DOUB N N 5 XDS C3 C2 SING N N 6 XDS N3 C5 DOUB N N 7 XDS C5 N SING N N 8 XDS C5 C2 SING N N 9 XDS N C SING N N 10 XDS N C1 SING N N 11 XDS C2 O1 SING N N 12 XDS C2 N1 SING N N 13 XDS O1 O2 SING N N 14 XDS N1 C1 SING N N 15 XDS C1 O DOUB N N 16 XDS N2 H2 SING N N 17 XDS C HC1 SING N N 18 XDS C HC2 SING N N 19 XDS C HC3 SING N N 20 XDS N1 H1 SING N N 21 XDS O2 H3 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 XDS SMILES ACDLabs 12.01 "O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C" XDS InChI InChI 1.03 "InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1" XDS InChIKey InChI 1.03 JQXTWGOGXIASQD-LURJTMIESA-N XDS SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12" XDS SMILES CACTVS 3.385 "CN1C(=O)N[C]2(OO)C(=O)NC(=O)N=C12" XDS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C2=NC(=O)NC(=O)[C@@]2(NC1=O)OO" XDS SMILES "OpenEye OEToolkits" 1.7.6 "CN1C2=NC(=O)NC(=O)C2(NC1=O)OO" # 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 XDS "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-hydroperoxy-9-methyl-5,7-dihydro-1H-purine-2,6,8(9H)-trione" XDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XDS "Create component" 2014-04-01 EBI XDS "Initial release" 2014-10-29 RCSB #