data_HPA
# 
_chem_comp.id                                    HPA 
_chem_comp.name                                  HYPOXANTHINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N4 O" 
_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                        136.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HPA 
_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        1A9T 
_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 
HPA N1  N1  N 0 1 Y N N 26.078 89.932 73.254 0.203  0.000  1.999  N1  HPA 1  
HPA C2  C2  C 0 1 Y N N 25.067 89.042 73.005 1.492  0.000  1.574  C2  HPA 2  
HPA N3  N3  N 0 1 Y N N 23.780 89.402 73.068 1.807  0.000  0.311  N3  HPA 3  
HPA C4  C4  C 0 1 Y N N 23.609 90.739 73.400 0.855  0.000  -0.644 C4  HPA 4  
HPA C5  C5  C 0 1 Y N N 24.582 91.671 73.657 -0.489 -0.005 -0.266 C5  HPA 5  
HPA C6  C6  C 0 1 Y N N 25.936 91.296 73.593 -0.810 0.000  1.104  C6  HPA 6  
HPA O6  O6  O 0 1 N N N 26.919 92.035 73.788 -1.972 0.001  1.475  O6  HPA 7  
HPA N7  N7  N 0 1 Y N N 24.023 92.876 73.957 -1.219 0.000  -1.435 N7  HPA 8  
HPA C8  C8  C 0 1 Y N N 22.672 92.685 73.878 -0.335 0.000  -2.455 C8  HPA 9  
HPA N9  N9  N 0 1 Y N N 22.380 91.387 73.534 0.884  0.000  -1.987 N9  HPA 10 
HPA HN1 HN1 H 0 1 N N N 27.018 89.545 73.180 0.008  0.000  2.949  HN1 HPA 11 
HPA H2  H2  H 0 1 N N N 25.298 87.995 72.743 2.284  0.000  2.308  H2  HPA 12 
HPA HN7 HN7 H 0 1 N N N 24.512 93.739 74.191 -2.186 0.000  -1.511 HN7 HPA 13 
HPA H8  H8  H 0 1 N N N 21.920 93.470 74.066 -0.597 0.001  -3.502 H8  HPA 14 
# 
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 
HPA N1 C2  SING Y N 1  
HPA N1 C6  SING Y N 2  
HPA N1 HN1 SING N N 3  
HPA C2 N3  DOUB Y N 4  
HPA C2 H2  SING N N 5  
HPA N3 C4  SING Y N 6  
HPA C4 C5  DOUB Y N 7  
HPA C4 N9  SING Y N 8  
HPA C5 C6  SING Y N 9  
HPA C5 N7  SING Y N 10 
HPA C6 O6  DOUB N N 11 
HPA N7 C8  SING Y N 12 
HPA N7 HN7 SING N N 13 
HPA C8 N9  DOUB Y N 14 
HPA C8 H8  SING N N 15 
# 
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 
HPA SMILES           ACDLabs              10.04 O=C1c2c(N=CN1)ncn2                                                      
HPA InChI            InChI                1.02b InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H 
HPA InChIKey         InChI                1.02b FDGQSTZJBFJUBT-LVDZCPQACC                                               
HPA SMILES_CANONICAL CACTVS               3.341 O=C1NC=Nc2nc[nH]c12                                                     
HPA SMILES           CACTVS               3.341 O=C1NC=Nc2nc[nH]c12                                                     
HPA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)N=CNC2=O                                                   
HPA SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)N=CNC2=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 
HPA "SYSTEMATIC NAME" ACDLabs              10.04 1,7-dihydro-6H-purin-6-one 
HPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,7-dihydropurin-6-one     
# 
