data_MUA # _chem_comp.id MUA _chem_comp.name "9-METHYL URIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-10 _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 182.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R4S _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 MUA N1 N1 N 0 1 Y N N 30.028 27.842 36.831 -0.472 -0.003 -2.306 N1 MUA 1 MUA C2 C2 C 0 1 Y N N 29.269 27.642 37.958 0.858 0.000 -2.110 C2 MUA 2 MUA O2 O2 O 0 1 N N N 28.122 28.027 37.996 1.602 0.000 -3.072 O2 MUA 3 MUA N3 N3 N 0 1 Y N N 29.848 26.983 39.047 1.381 0.003 -0.870 N3 MUA 4 MUA C4 C4 C 0 1 Y N N 31.091 26.548 38.885 0.556 0.003 0.231 C4 MUA 5 MUA C5 C5 C 0 1 Y N N 31.867 26.724 37.766 -0.799 0.000 0.051 C5 MUA 6 MUA C6 C6 C 0 1 Y N N 31.331 27.451 36.621 -1.321 0.001 -1.258 C6 MUA 7 MUA O6 O6 O 0 1 N N N 31.932 27.694 35.585 -2.526 -0.002 -1.441 O6 MUA 8 MUA N7 N7 N 0 1 Y N N 33.060 26.145 37.949 -1.384 0.001 1.321 N7 MUA 9 MUA C8 C8 C 0 1 Y N N 33.133 25.555 39.219 -0.387 0.000 2.229 C8 MUA 10 MUA N9 N9 N 0 1 Y N N 31.929 25.774 39.878 0.793 -0.002 1.581 N9 MUA 11 MUA C10 C10 C 0 1 N N N 31.469 25.365 41.296 2.114 -0.004 2.215 C10 MUA 12 MUA O8 O8 O 0 1 N N N 34.071 24.951 39.663 -0.530 0.001 3.438 O8 MUA 13 MUA HN1 HN1 H 0 1 N N N 29.572 28.336 36.063 -0.825 -0.005 -3.210 HN1 MUA 14 MUA HN3 HN3 H 0 1 N N N 29.375 26.823 39.936 2.344 0.006 -0.752 HN3 MUA 15 MUA HN7 HN7 H 0 1 N N N 33.826 26.799 37.790 -2.334 0.002 1.515 HN7 MUA 16 MUA H101 1H10 H 0 0 N N N 32.086 24.794 42.028 1.996 -0.004 3.299 H101 MUA 17 MUA H102 2H10 H 0 0 N N N 31.143 26.299 41.810 2.662 -0.895 1.909 H102 MUA 18 MUA H103 3H10 H 0 0 N N N 30.514 24.802 41.174 2.665 0.884 1.909 H103 MUA 19 # 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 MUA N1 C2 SING Y N 1 MUA N1 C6 SING Y N 2 MUA N1 HN1 SING N N 3 MUA C2 O2 DOUB N N 4 MUA C2 N3 SING Y N 5 MUA N3 C4 SING Y N 6 MUA N3 HN3 SING N N 7 MUA C4 C5 DOUB Y N 8 MUA C4 N9 SING Y N 9 MUA C5 C6 SING Y N 10 MUA C5 N7 SING Y N 11 MUA C6 O6 DOUB N N 12 MUA N7 C8 SING Y N 13 MUA N7 HN7 SING N N 14 MUA C8 N9 SING Y N 15 MUA C8 O8 DOUB N N 16 MUA N9 C10 SING N N 17 MUA C10 H101 SING N N 18 MUA C10 H102 SING N N 19 MUA C10 H103 SING N N 20 # 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 MUA SMILES ACDLabs 10.04 "O=C1C2=C(NC(=O)N1)N(C(=O)N2)C" MUA SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)NC2=C1NC(=O)NC2=O" MUA SMILES CACTVS 3.341 "CN1C(=O)NC2=C1NC(=O)NC2=O" MUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C2=C(C(=O)NC(=O)N2)NC1=O" MUA SMILES "OpenEye OEToolkits" 1.5.0 "CN1C2=C(C(=O)NC(=O)N2)NC1=O" MUA InChI InChI 1.03 "InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)" MUA InChIKey InChI 1.03 XJEJWDFDVPDMAS-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 MUA "SYSTEMATIC NAME" ACDLabs 10.04 "9-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" MUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-methyl-3,7-dihydropurine-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 MUA "Create component" 2003-10-10 RCSB MUA "Modify descriptor" 2011-06-04 RCSB #