data_PE0
# 
_chem_comp.id                                    PE0 
_chem_comp.name                                  PTERINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-28 
_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                        163.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE0 
_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        ? 
_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 
PE0 C1   C1   C 0 1 Y N N -63.025 58.883 137.426 -0.541 0.000  -0.564 C1   PE0 1  
PE0 C4   C4   C 0 1 Y N N -63.497 58.002 138.567 -1.373 0.000  0.650  C4   PE0 2  
PE0 O4   O4   O 0 1 N N N -62.881 56.821 138.964 -2.588 0.001  0.583  O4   PE0 3  
PE0 N2   N2   N 0 1 Y N N -64.645 58.576 139.136 -0.736 -0.004 1.844  N2   PE0 4  
PE0 C3   C3   C 0 1 Y N N -64.920 60.113 139.174 0.625  0.000  1.900  C3   PE0 5  
PE0 N6   N6   N 0 1 N N N -65.493 60.789 140.193 1.228  0.001  3.131  N6   PE0 6  
PE0 N1   N1   N 0 1 Y N N -64.364 60.965 138.151 1.385  0.000  0.833  N1   PE0 7  
PE0 C2   C2   C 0 1 Y N N -63.458 60.226 137.222 0.864  -0.000 -0.407 C2   PE0 8  
PE0 N3   N3   N 0 1 Y N N -63.070 60.828 136.083 1.642  -0.000 -1.490 N3   PE0 9  
PE0 C6   C6   C 0 1 Y N N -62.327 60.156 135.171 1.093  -0.000 -2.688 C6   PE0 10 
PE0 C5   C5   C 0 1 Y N N -61.937 58.837 135.445 -0.290 0.000  -2.835 C5   PE0 11 
PE0 N4   N4   N 0 1 Y N N -62.278 58.252 136.567 -1.076 0.000  -1.777 N4   PE0 12 
PE0 HN2  HN2  H 0 1 N N N -65.279 57.876 139.521 -1.252 -0.004 2.666  HN2  PE0 13 
PE0 HN61 1HN6 H 0 0 N N N -65.672 61.792 140.217 2.196  0.001  3.197  HN61 PE0 14 
PE0 HN62 2HN6 H 0 0 N N N -64.946 60.572 141.026 0.687  0.005  3.936  HN62 PE0 15 
PE0 H6   H6   H 0 1 N N N -62.048 60.667 134.234 1.723  -0.000 -3.565 H6   PE0 16 
PE0 H5   H5   H 0 1 N N N -61.334 58.232 134.746 -0.724 0.000  -3.824 H5   PE0 17 
# 
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 
PE0 C1 C4   SING Y N 1  
PE0 C1 C2   DOUB Y N 2  
PE0 C1 N4   SING Y N 3  
PE0 C4 O4   DOUB N N 4  
PE0 C4 N2   SING Y N 5  
PE0 N2 C3   SING Y N 6  
PE0 N2 HN2  SING N N 7  
PE0 C3 N6   SING N N 8  
PE0 C3 N1   DOUB Y N 9  
PE0 N6 HN61 SING N N 10 
PE0 N6 HN62 SING N N 11 
PE0 N1 C2   SING Y N 12 
PE0 C2 N3   SING Y N 13 
PE0 N3 C6   DOUB Y N 14 
PE0 C6 C5   SING Y N 15 
PE0 C6 H6   SING N N 16 
PE0 C5 N4   DOUB Y N 17 
PE0 C5 H5   SING N N 18 
# 
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 
PE0 SMILES           ACDLabs              10.04 O=C1c2nccnc2N=C(N1)N                                                               
PE0 InChI            InChI                1.02b InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h11H,7H2 
PE0 InChIKey         InChI                1.02b HNXQXTQTPAJEJL-KVPWAFIMCS                                                          
PE0 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2nccnc2C(=O)N1                                                               
PE0 SMILES           CACTVS               3.341 NC1=Nc2nccnc2C(=O)N1                                                               
PE0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnc2c(n1)C(=O)NC(=N2)N                                                           
PE0 SMILES           "OpenEye OEToolkits" 1.5.0 c1cnc2c(n1)C(=O)NC(=N2)N                                                           
# 
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 
PE0 "SYSTEMATIC NAME" ACDLabs              10.04 2-aminopteridin-4(3H)-one 
PE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-3H-pteridin-4-one 
# 
