data_LGA
# 
_chem_comp.id                                    LGA 
_chem_comp.name                                  PYRIMIDIN-2-AMINE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C4 H5 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-31 
_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                        95.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LGA 
_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        2JJC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LGA N2   N2   N 0 1 N N N 61.824 33.405 26.112 61.824 33.405 26.112 N2   LGA 1  
LGA C1   C1   C 0 1 Y N N 62.829 33.829 25.352 62.829 33.829 25.352 C1   LGA 2  
LGA N1   N1   N 0 1 Y N N 64.085 33.668 25.836 64.085 33.668 25.836 N1   LGA 3  
LGA C4   C4   C 0 1 Y N N 65.074 34.109 25.055 65.074 34.109 25.055 C4   LGA 4  
LGA C5   C5   C 0 1 Y N N 64.836 34.697 23.837 64.836 34.697 23.837 C5   LGA 5  
LGA C3   C3   C 0 1 Y N N 63.533 34.821 23.417 63.533 34.821 23.417 C3   LGA 6  
LGA N7   N7   N 0 1 Y N N 62.510 34.385 24.149 62.510 34.385 24.149 N7   LGA 7  
LGA H2N1 1H2N H 0 0 N N N 62.140 33.299 27.055 62.140 33.299 27.055 H2N1 LGA 8  
LGA H2N2 2H2N H 0 0 N N N 61.080 34.073 26.084 61.080 34.073 26.083 H2N2 LGA 9  
LGA H4   H4   H 0 1 N N N 66.094 34.000 25.392 66.094 34.000 25.392 H4   LGA 10 
LGA H5   H5   H 0 1 N N N 65.652 35.053 23.225 65.651 35.053 23.225 H5   LGA 11 
LGA H3   H3   H 0 1 N N N 63.333 35.287 22.463 63.333 35.287 22.463 H3   LGA 12 
# 
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 
LGA N2 C1   SING N N 1  
LGA C1 N1   SING N N 2  
LGA C1 N7   DOUB N N 3  
LGA N1 C4   DOUB Y N 4  
LGA C4 C5   SING Y N 5  
LGA C5 C3   DOUB Y N 6  
LGA C3 N7   SING Y N 7  
LGA N2 H2N1 SING N N 8  
LGA N2 H2N2 SING Y N 9  
LGA C4 H4   SING N N 10 
LGA C5 H5   SING Y N 11 
LGA C3 H3   SING N N 12 
# 
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 
LGA SMILES           ACDLabs              10.04 n1cccnc1N                                               
LGA InChI            InChI                1.02b InChI=1/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2 
LGA InChIKey         InChI                1.02b LJXQPZWIHJMPQQ-GLFQYTTQCT                               
LGA SMILES_CANONICAL CACTVS               3.341 Nc1ncccn1                                               
LGA SMILES           CACTVS               3.341 Nc1ncccn1                                               
LGA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnc(nc1)N                                             
LGA SMILES           "OpenEye OEToolkits" 1.5.0 c1cnc(nc1)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 
LGA "SYSTEMATIC NAME" ACDLabs              10.04 pyrimidin-2-amine 
LGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyrimidin-2-amine 
# 
