data_XAN
# 
_chem_comp.id                                    XAN 
_chem_comp.name                                  XANTHINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        152.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XAN 
_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        1A96 
_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 
XAN N9  N9  N 0 1 Y N N 21.757 136.775 25.807 -1.427 -0.001 1.859  N9  XAN 1  
XAN C4  C4  C 0 1 Y N N 21.842 136.019 26.952 -0.886 -0.000 0.612  C4  XAN 2  
XAN N3  N3  N 0 1 Y N N 22.674 134.974 27.120 -1.404 0.003  -0.662 N3  XAN 3  
XAN C2  C2  C 0 1 Y N N 22.632 134.462 28.385 -0.593 -0.001 -1.734 C2  XAN 4  
XAN O2  O2  O 0 1 N N N 23.379 133.524 28.695 -1.088 -0.001 -2.845 O2  XAN 5  
XAN N1  N1  N 0 1 Y N N 21.767 135.004 29.348 0.745  -0.000 -1.622 N1  XAN 6  
XAN C6  C6  C 0 1 Y N N 20.909 136.080 29.194 1.340  -0.000 -0.409 C6  XAN 7  
XAN O6  O6  O 0 1 N N N 20.232 136.489 30.138 2.553  0.000  -0.311 O6  XAN 8  
XAN C5  C5  C 0 1 Y N N 20.983 136.581 27.863 0.492  -0.000 0.783  C5  XAN 9  
XAN N7  N7  N 0 1 Y N N 20.351 137.667 27.293 0.735  0.000  2.116  N7  XAN 10 
XAN C8  C8  C 0 1 Y N N 20.842 137.748 26.086 -0.398 -0.000 2.755  C8  XAN 11 
XAN HN9 HN9 H 0 1 N N N 22.266 136.641 24.933 -2.373 -0.001 2.073  HN9 XAN 12 
XAN HN3 HN3 H 0 1 N N N 23.628 135.220 26.857 -2.365 0.008  -0.788 HN3 XAN 13 
XAN HN1 HN1 H 0 1 N N N 21.761 134.564 30.268 1.292  -0.000 -2.423 HN1 XAN 14 
XAN H8  H8  H 0 1 N N N 20.523 138.540 25.388 -0.508 -0.000 3.829  H8  XAN 15 
# 
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 
XAN N9 C4  SING Y N 1  
XAN N9 C8  SING Y N 2  
XAN N9 HN9 SING N N 3  
XAN C4 N3  SING Y N 4  
XAN C4 C5  DOUB Y N 5  
XAN N3 C2  SING Y N 6  
XAN N3 HN3 SING N N 7  
XAN C2 O2  DOUB N N 8  
XAN C2 N1  SING Y N 9  
XAN N1 C6  SING Y N 10 
XAN N1 HN1 SING N N 11 
XAN C6 O6  DOUB N N 12 
XAN C6 C5  SING Y N 13 
XAN C5 N7  SING Y N 14 
XAN N7 C8  DOUB Y N 15 
XAN C8 H8  SING N N 16 
# 
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 
XAN SMILES           ACDLabs              10.04 O=C2c1ncnc1NC(=O)N2                                                          
XAN InChI            InChI                1.02b InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H 
XAN InChIKey         InChI                1.02b LRFVTYWOQMYALW-XRCGAZDNCS                                                    
XAN SMILES_CANONICAL CACTVS               3.341 O=C1NC(=O)c2nc[nH]c2N1                                                       
XAN SMILES           CACTVS               3.341 O=C1NC(=O)c2nc[nH]c2N1                                                       
XAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)C(=O)NC(=O)N2                                                   
XAN SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)C(=O)NC(=O)N2                                                   
# 
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 
XAN "SYSTEMATIC NAME" ACDLabs              10.04 3,9-dihydro-1H-purine-2,6-dione 
XAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,9-dihydropurine-2,6-dione     
# 
