data_CIG
# 
_chem_comp.id                                    CIG 
_chem_comp.name                                  2-AMINO-6-CHLOROPYRAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H4 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-12 
_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                        129.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CIG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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                  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 
CIG N01  N01  N  0 1 N N N ? ? ? 1.428  -0.001 2.517  N01  CIG 1  
CIG C02  C02  C  0 1 Y N N ? ? ? 0.473  -0.001 1.507  C02  CIG 2  
CIG C03  C03  C  0 1 Y N N ? ? ? -0.882 -0.000 1.826  C03  CIG 3  
CIG N04  N04  N  0 1 Y N N ? ? ? -1.785 0.000  0.864  N04  CIG 4  
CIG C05  C05  C  0 1 Y N N ? ? ? -1.404 0.000  -0.401 C05  CIG 5  
CIG C06  C06  C  0 1 Y N N ? ? ? -0.059 -0.000 -0.724 C06  CIG 6  
CIG CL07 CL07 CL 0 0 N N N ? ? ? 0.433  -0.000 -2.388 CL07 CIG 7  
CIG N08  N08  N  0 1 Y N N ? ? ? 0.852  0.004  0.235  N08  CIG 8  
CIG H011 1H01 H  0 0 N N N ? ? ? 2.371  -0.002 2.293  H011 CIG 9  
CIG H012 2H01 H  0 0 N N N ? ? ? 1.150  0.002  3.447  H012 CIG 10 
CIG H03  H03  H  0 1 N N N ? ? ? -1.193 -0.001 2.860  H03  CIG 11 
CIG H05  H05  H  0 1 N N N ? ? ? -2.146 0.000  -1.186 H05  CIG 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 
CIG N01 C02  SING N N 1  
CIG N01 H011 SING N N 2  
CIG N01 H012 SING N N 3  
CIG C02 C03  DOUB Y N 4  
CIG C02 N08  SING Y N 5  
CIG C03 N04  SING Y N 6  
CIG C03 H03  SING N N 7  
CIG N04 C05  DOUB Y N 8  
CIG C05 C06  SING Y N 9  
CIG C05 H05  SING N N 10 
CIG C06 CL07 SING N N 11 
CIG C06 N08  DOUB Y 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 
CIG SMILES           CACTVS               2.87  Nc1cncc(Cl)n1                                      
CIG SMILES_CANONICAL CACTVS               2.87  Nc1cncc(Cl)n1                                      
CIG INCHI            InChi                1     InChI=1/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8) 
CIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc(cn1)Cl)N                                    
CIG SMILES           "OpenEye OEToolkits" 1.5.0 c1c(nc(cn1)Cl)N                                    
# 
_pdbx_chem_comp_identifier.comp_id           CIG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        6-chloropyrazin-2-amine 
# 
