data_EXU # _chem_comp.id EXU _chem_comp.name "1,3,7-trimethyl-9H-purine-2,6,8-trione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-18 _chem_comp.pdbx_modified_date 2020-02-28 _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 210.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXU _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 6LYH _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 EXU C4 C1 C 0 1 N N N 8.187 -62.523 -125.623 0.319 -0.906 0.002 C4 EXU 1 EXU C5 C2 C 0 1 N N N 6.934 -63.066 -125.928 0.544 0.443 0.001 C5 EXU 2 EXU C6 C3 C 0 1 N N N 6.718 -64.434 -125.543 -0.555 1.326 -0.001 C6 EXU 3 EXU C8 C4 C 0 1 N N N 6.943 -60.949 -126.537 2.506 -0.589 -0.000 C8 EXU 4 EXU N1 N1 N 0 1 N N N 7.681 -65.085 -124.863 -1.806 0.821 -0.001 N1 EXU 5 EXU N3 N2 N 0 1 N N N 9.088 -63.265 -124.907 -0.976 -1.373 0.002 N3 EXU 6 EXU CAK C5 C 0 1 N N N 10.316 -62.662 -124.512 -1.231 -2.815 0.003 CAK EXU 7 EXU C2 C6 C 0 1 N N N 8.861 -64.529 -124.579 -2.009 -0.509 -0.000 C2 EXU 8 EXU O2 O1 O 0 1 N N N 9.796 -65.237 -124.256 -3.146 -0.939 -0.000 O2 EXU 9 EXU CAJ C7 C 0 1 N N N 7.575 -66.500 -124.766 -2.955 1.730 -0.002 CAJ EXU 10 EXU O6 O2 O 0 1 N N N 5.666 -65.176 -126.111 -0.377 2.531 -0.001 O6 EXU 11 EXU N9 N3 N 0 1 N N N 8.167 -61.225 -126.093 1.541 -1.528 -0.003 N9 EXU 12 EXU O8 O3 O 0 1 N N N 6.366 -59.670 -126.521 3.704 -0.806 -0.004 O8 EXU 13 EXU N7 N4 N 0 1 N N N 6.261 -62.093 -126.646 1.930 0.630 0.001 N7 EXU 14 EXU CAL C8 C 0 1 N N N 4.986 -62.235 -127.270 2.630 1.917 0.004 CAL EXU 15 EXU H1 H1 H 0 1 N N N 10.919 -63.390 -123.950 -1.295 -3.172 1.031 H1 EXU 16 EXU H2 H2 H 0 1 N N N 10.870 -62.340 -125.406 -2.171 -3.018 -0.511 H2 EXU 17 EXU H3 H3 H 0 1 N N N 10.108 -61.789 -123.876 -0.418 -3.329 -0.511 H3 EXU 18 EXU H4 H4 H 0 1 N N N 8.424 -66.893 -124.187 -3.240 1.955 -1.030 H4 EXU 19 EXU H5 H5 H 0 1 N N N 6.634 -66.763 -124.261 -3.793 1.258 0.512 H5 EXU 20 EXU H6 H6 H 0 1 N N N 7.585 -66.938 -125.775 -2.688 2.654 0.512 H6 EXU 21 EXU H7 H7 H 0 1 N N N 8.944 -60.596 -126.099 1.686 -2.487 -0.004 H7 EXU 22 EXU H8 H8 H 0 1 N N N 4.665 -63.285 -127.214 3.706 1.745 0.005 H8 EXU 23 EXU H9 H9 H 0 1 N N N 4.252 -61.599 -126.753 2.353 2.483 -0.886 H9 EXU 24 EXU H10 H10 H 0 1 N N N 5.058 -61.930 -128.324 2.351 2.480 0.895 H10 EXU 25 # # 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 EXU CAL N7 SING N N 1 EXU N7 C8 SING N N 2 EXU N7 C5 SING N N 3 EXU C8 O8 DOUB N N 4 EXU C8 N9 SING N N 5 EXU O6 C6 DOUB N N 6 EXU N9 C4 SING N N 7 EXU C5 C4 DOUB N N 8 EXU C5 C6 SING N N 9 EXU C4 N3 SING N N 10 EXU C6 N1 SING N N 11 EXU N3 C2 SING N N 12 EXU N3 CAK SING N N 13 EXU N1 CAJ SING N N 14 EXU N1 C2 SING N N 15 EXU C2 O2 DOUB N N 16 EXU CAK H1 SING N N 17 EXU CAK H2 SING N N 18 EXU CAK H3 SING N N 19 EXU CAJ H4 SING N N 20 EXU CAJ H5 SING N N 21 EXU CAJ H6 SING N N 22 EXU N9 H7 SING N N 23 EXU CAL H8 SING N N 24 EXU CAL H9 SING N N 25 EXU CAL H10 SING N N 26 # # 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 EXU InChI InChI 1.03 "InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" EXU InChIKey InChI 1.03 BYXCFUMGEBZDDI-UHFFFAOYSA-N EXU SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O" EXU SMILES CACTVS 3.385 "CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O" EXU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C" EXU SMILES "OpenEye OEToolkits" 2.0.7 "CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C" # _pdbx_chem_comp_identifier.comp_id EXU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1,3,7-trimethyl-9~{H}-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 EXU "Create component" 2020-02-18 PDBJ EXU "Initial release" 2020-03-04 RCSB ##