data_LG3
# 
_chem_comp.id                                    LG3 
_chem_comp.name                                  PYRIMIDINE-2,4-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        110.117 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LG3 
_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        2EUN 
_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 
LG3 C2   C2   C 0 1 Y N N -7.743 71.089 15.023 -1.135 -0.294 0.001  C2   LG3 1  
LG3 N3   N3   N 0 1 Y N N -7.479 69.935 15.670 0.016  -0.950 -0.004 N3   LG3 2  
LG3 C4   C4   C 0 1 Y N N -7.924 69.837 16.953 1.170  -0.292 0.001  C4   LG3 3  
LG3 C5   C5   C 0 1 Y N N -8.620 70.909 17.559 1.154  1.105  0.000  C5   LG3 4  
LG3 C6   C6   C 0 1 Y N N -8.867 72.059 16.864 -0.067 1.749  0.000  C6   LG3 5  
LG3 N1   N1   N 0 1 Y N N -8.387 72.154 15.588 -1.180 1.030  0.000  N1   LG3 6  
LG3 N7   N7   N 0 1 N N N -7.343 71.235 13.749 -2.320 -1.010 0.001  N7   LG3 7  
LG3 N8   N8   N 0 1 N N N -7.704 68.699 17.700 2.372  -0.981 0.001  N8   LG3 8  
LG3 H5   H5   H 0 1 N N N -8.959 70.818 18.580 2.076  1.668  0.000  H5   LG3 9  
LG3 H6   H6   H 0 1 N N N -9.425 72.869 17.310 -0.115 2.828  -0.001 H6   LG3 10 
LG3 HN71 1HN7 H 0 0 N N N -7.479 72.053 13.191 -3.169 -0.541 0.000  HN71 LG3 11 
LG3 HN72 2HN7 H 0 0 N N N -6.888 70.398 13.446 -2.300 -1.979 0.002  HN72 LG3 12 
LG3 HN81 1HN8 H 0 0 N N N -6.845 68.792 18.203 3.211  -0.493 0.000  HN81 LG3 13 
LG3 HN82 2HN8 H 0 0 N N N -7.651 67.906 17.093 2.375  -1.951 0.005  HN82 LG3 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 
LG3 C2 N3   DOUB Y N 1  
LG3 C2 N1   SING Y N 2  
LG3 C2 N7   SING N N 3  
LG3 N3 C4   SING Y N 4  
LG3 C4 C5   DOUB Y N 5  
LG3 C4 N8   SING N N 6  
LG3 C5 C6   SING Y N 7  
LG3 C5 H5   SING N N 8  
LG3 C6 N1   DOUB Y N 9  
LG3 C6 H6   SING N N 10 
LG3 N7 HN71 SING N N 11 
LG3 N7 HN72 SING N N 12 
LG3 N8 HN81 SING N N 13 
LG3 N8 HN82 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 
LG3 SMILES           ACDLabs              10.04 "n1c(N)ccnc1N"                                          
LG3 SMILES_CANONICAL CACTVS               3.341 "Nc1ccnc(N)n1"                                          
LG3 SMILES           CACTVS               3.341 "Nc1ccnc(N)n1"                                          
LG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc(nc1N)N"                                          
LG3 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cnc(nc1N)N"                                          
LG3 InChI            InChI                1.03  "InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)" 
LG3 InChIKey         InChI                1.03  YAAWASYJIRZXSZ-UHFFFAOYSA-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 
LG3 "SYSTEMATIC NAME" ACDLabs              10.04 pyrimidine-2,4-diamine 
LG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyrimidine-2,4-diamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LG3 "Create component"  2005-11-04 RCSB 
LG3 "Modify descriptor" 2011-06-04 RCSB 
#