data_LUZ
# 
_chem_comp.id                                    LUZ 
_chem_comp.name                                  pteridine-2,4(1H,3H)-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Lumazine, 2,4-dihydroxypteridine, 2,4-pteridinediol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-14 
_chem_comp.pdbx_modified_date                    2009-01-23 
_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                        164.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LUZ 
_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        3ETR 
_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 
LUZ N1  N1  N 0 1 N N N 8.639  -20.056 22.077 -0.827 -1.419 -0.000 N1  LUZ 1  
LUZ C2  C2  C 0 1 N N N 8.408  -21.341 22.460 -1.927 -0.648 -0.000 C2  LUZ 2  
LUZ C10 C10 C 0 1 Y N N 9.313  -19.782 20.949 0.435  -0.853 0.000  C10 LUZ 3  
LUZ O2  O2  O 0 1 N N N 7.785  -21.597 23.518 -3.016 -1.188 -0.000 O2  LUZ 4  
LUZ N3  N3  N 0 1 N N N 8.838  -22.384 21.736 -1.876 0.694  0.000  N3  LUZ 5  
LUZ C4  C4  C 0 1 N N N 9.510  -22.175 20.600 -0.694 1.348  0.000  C4  LUZ 6  
LUZ O4  O4  O 0 1 N N N 9.844  -23.184 19.965 -0.654 2.563  -0.001 O4  LUZ 7  
LUZ C4A C4A C 0 1 Y N N 9.784  -20.857 20.163 0.548  0.548  0.001  C4A LUZ 8  
LUZ N5  N5  N 0 1 Y N N 10.470 -20.613 19.012 1.744  1.120  0.000  N5  LUZ 9  
LUZ C5A C5A C 0 1 Y N N 10.689 -19.324 18.648 2.826  0.365  -0.000 C5A LUZ 10 
LUZ C9A C9A C 0 1 Y N N 10.235 -18.260 19.460 2.717  -1.020 -0.000 C9A LUZ 11 
LUZ N10 N10 N 0 1 Y N N 9.544  -18.492 20.601 1.530  -1.600 -0.000 N10 LUZ 12 
LUZ HN1 HN1 H 0 1 N N N 8.302  -19.305 22.644 -0.919 -2.385 0.004  HN1 LUZ 13 
LUZ HN3 HN3 H 0 1 N N N 8.656  -23.317 22.046 -2.702 1.202  0.000  HN3 LUZ 14 
LUZ H5A H5A H 0 1 N N N 11.215 -19.109 17.729 3.803  0.826  -0.001 H5A LUZ 15 
LUZ H9A H9A H 0 1 N N N 10.443 -17.242 19.165 3.609  -1.628 -0.001 H9A LUZ 16 
# 
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 
LUZ N1  C2  SING N N 1  
LUZ N1  C10 SING N N 2  
LUZ C2  O2  DOUB N N 3  
LUZ C2  N3  SING N N 4  
LUZ C10 C4A DOUB N N 5  
LUZ C10 N10 SING Y N 6  
LUZ N3  C4  SING Y N 7  
LUZ C4  O4  DOUB N N 8  
LUZ C4  C4A SING N N 9  
LUZ C4A N5  SING N N 10 
LUZ N5  C5A DOUB N N 11 
LUZ C5A C9A SING Y N 12 
LUZ C9A N10 DOUB Y N 13 
LUZ N1  HN1 SING Y N 14 
LUZ N3  HN3 SING N N 15 
LUZ C5A H5A SING Y N 16 
LUZ C9A H9A SING N N 17 
# 
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 
LUZ SMILES           ACDLabs              10.04 O=C2c1nccnc1NC(=O)N2                                                              
LUZ InChI            InChI                1.02b InChI=1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/f/h9-10H 
LUZ InChIKey         InChI                1.02b UYEUUXMDVNYCAM-XMBMESGPCO                                                         
LUZ SMILES_CANONICAL CACTVS               3.341 O=C1NC(=O)c2nccnc2N1                                                              
LUZ SMILES           CACTVS               3.341 O=C1NC(=O)c2nccnc2N1                                                              
LUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnc2c(n1)C(=O)NC(=O)N2                                                          
LUZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cnc2c(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 
LUZ "SYSTEMATIC NAME" ACDLabs              10.04 pteridine-2,4(1H,3H)-dione 
LUZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-pteridine-2,4-dione     
# 
