data_P1R
# 
_chem_comp.id                                    P1R 
_chem_comp.name                                  PYRIMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H4 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        80.088 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P1R 
_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 
P1R C5 C5 C 0 1 Y N N 19.475 16.976 114.198 0.000  -1.363 0.000  C5 P1R 1  
P1R C6 C6 C 0 1 Y N N 18.767 15.860 114.571 1.190  -0.654 0.000  C6 P1R 2  
P1R N1 N1 N 0 1 Y N N 18.778 15.486 115.823 1.152  0.669  0.000  N1 P1R 3  
P1R C4 C4 C 0 1 Y N N 20.130 17.689 115.174 -1.191 -0.653 0.000  C4 P1R 4  
P1R N3 N3 N 0 1 Y N N 20.130 17.255 116.434 -1.151 0.670  0.000  N3 P1R 5  
P1R C2 C2 C 0 1 Y N N 19.410 16.170 116.751 0.000  1.311  0.000  C2 P1R 6  
P1R H5 H5 H 0 1 N N N 19.516 17.286 113.164 -0.001 -2.443 0.004  H5 P1R 7  
P1R H6 H6 H 0 1 N N N 18.208 15.298 113.838 2.137  -1.174 0.000  H6 P1R 8  
P1R H4 H4 H 0 1 N N N 20.646 18.603 114.919 -2.138 -1.172 -0.001 H4 P1R 9  
P1R H2 H2 H 0 1 N N N 19.348 15.854 117.782 0.001  2.391  0.000  H2 P1R 10 
# 
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 
P1R C5 C6 SING Y N 1  
P1R C5 C4 DOUB Y N 2  
P1R C5 H5 SING N N 3  
P1R C6 N1 DOUB Y N 4  
P1R C6 H6 SING N N 5  
P1R N1 C2 SING Y N 6  
P1R C4 N3 SING Y N 7  
P1R C4 H4 SING N N 8  
P1R N3 C2 DOUB Y N 9  
P1R C2 H2 SING N N 10 
# 
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 
P1R SMILES           ACDLabs              10.04 n1cccnc1                            
P1R InChI            InChI                1.02b InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H 
P1R InChIKey         InChI                1.02b CZPWVGJYEJSRLH-UHFFFAOYAT           
P1R SMILES_CANONICAL CACTVS               3.341 c1cncnc1                            
P1R SMILES           CACTVS               3.341 c1cncnc1                            
P1R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cncnc1                            
P1R SMILES           "OpenEye OEToolkits" 1.5.0 c1cncnc1                            
# 
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 
P1R "SYSTEMATIC NAME" ACDLabs              10.04 pyrimidine 
P1R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyrimidine 
# 
