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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h7-9H 
MUA InChIKey         InChI                1.02b XJEJWDFDVPDMAS-XRCGAZDNCD                                                                
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                                                              
# 
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         
# 
