data_141
# 
_chem_comp.id                                    141 
_chem_comp.name                                  PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-21 
_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                        150.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     141 
_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        1JRP 
_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 
141 O6 O6 O 0 1 N N N 6.985 -27.199 -9.640 -0.387 2.564  0.001  O6 141 1  
141 C6 C6 C 0 1 N N N 6.384 -28.386 -9.252 -0.440 1.349  0.000  C6 141 2  
141 C5 C5 C 0 1 N N N 5.027 -28.581 -8.805 0.776  0.530  0.000  C5 141 3  
141 C7 C7 C 0 1 N N N 3.839 -27.794 -8.588 2.115  0.739  0.000  C7 141 4  
141 N8 N8 N 0 1 N N N 2.822 -28.520 -8.143 2.732  -0.474 0.000  N8 141 5  
141 N9 N9 N 0 1 N N N 3.358 -29.792 -8.070 1.891  -1.448 -0.001 N9 141 6  
141 C4 C4 C 0 1 N N N 4.662 -29.859 -8.473 0.613  -0.950 -0.001 C4 141 7  
141 N3 N3 N 0 1 N N N 5.456 -30.960 -8.520 -0.593 -1.440 0.004  N3 141 8  
141 O2 O2 O 0 1 N N N 7.497 -31.722 -8.989 -2.769 -1.176 -0.001 O2 141 9  
141 C2 C2 C 0 1 N N N 6.682 -30.753 -8.927 -1.676 -0.647 -0.001 C2 141 10 
141 N1 N1 N 0 1 N N N 7.126 -29.539 -9.288 -1.626 0.693  0.000  N1 141 11 
141 H7 H7 H 0 1 N N N 3.783 -26.731 -8.768 2.607  1.700  0.000  H7 141 12 
141 H1 H1 H 0 1 N N N 8.071 -29.470 -9.608 -2.452 1.201  -0.001 H1 141 13 
# 
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 
141 O6 C6 DOUB N N 1  
141 C6 C5 SING N N 2  
141 C6 N1 SING N N 3  
141 C5 C7 DOUB N N 4  
141 C5 C4 SING N N 5  
141 C7 N8 SING N N 6  
141 C7 H7 SING N N 7  
141 N8 N9 DOUB N N 8  
141 N9 C4 SING N N 9  
141 C4 N3 DOUB N N 10 
141 N3 C2 SING N N 11 
141 O2 C2 DOUB N N 12 
141 C2 N1 SING N N 13 
141 N1 H1 SING N N 14 
# 
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 
141 SMILES           ACDLabs              10.04 O=C2N=C1N=NC=C1C(=O)N2                                              
141 InChI            InChI                1.02b InChI=1/C5H2N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H,8,10,11)/f/h8H 
141 InChIKey         InChI                1.02b VYDGVLUVNDEQCN-FZOZFQFYCE                                           
141 SMILES_CANONICAL CACTVS               3.341 O=C1NC(=O)C2=CN=NC2=N1                                              
141 SMILES           CACTVS               3.341 O=C1NC(=O)C2=CN=NC2=N1                                              
141 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C2C(=O)NC(=O)N=C2N=N1                                            
141 SMILES           "OpenEye OEToolkits" 1.5.0 C1=C2C(=O)NC(=O)N=C2N=N1                                            
# 
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 
141 "SYSTEMATIC NAME" ACDLabs              10.04 4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione 
141 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyrazolo[4,3-e]pyrimidine-4,6-dione        
# 
