data_ZZS
# 
_chem_comp.id                                    ZZS 
_chem_comp.name                                  1,3,5-TRIAZINE-2,4-DIAMINE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-12 
_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                        111.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZS 
_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        2WY5 
_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 
ZZS NAA  NAA  N 0 1 N N N -10.535 -0.165 -14.778 2.346  0.975  0.000  NAA  ZZS 1  
ZZS CAG  CAG  C 0 1 Y N N -10.913 0.517  -13.705 1.150  0.288  0.001  CAG  ZZS 2  
ZZS NAF  NAF  N 0 1 Y N N -10.869 -0.067 -12.497 0.000  0.954  -0.000 NAF  ZZS 3  
ZZS NAD  NAD  N 0 1 Y N N -11.356 1.781  -13.821 1.145  -1.043 -0.002 NAD  ZZS 4  
ZZS CAC  CAC  C 0 1 Y N N -11.742 2.457  -12.741 -0.000 -1.702 -0.001 CAC  ZZS 5  
ZZS NAE  NAE  N 0 1 Y N N -11.701 1.893  -11.534 -1.145 -1.043 0.002  NAE  ZZS 6  
ZZS CAH  CAH  C 0 1 Y N N -11.256 0.621  -11.401 -1.150 0.288  0.000  CAH  ZZS 7  
ZZS NAB  NAB  N 0 1 N N N -11.212 0.036  -10.185 -2.346 0.975  -0.001 NAB  ZZS 8  
ZZS HAA1 HAA1 H 0 0 N N N -10.440 0.459  -15.554 2.348  1.945  -0.002 HAA1 ZZS 9  
ZZS HAA2 HAA2 H 0 0 N N N -9.657  -0.609 -14.598 3.185  0.488  0.005  HAA2 ZZS 10 
ZZS HAC  HAC  H 0 1 N N N -12.092 3.473  -12.844 -0.000 -2.783 -0.004 HAC  ZZS 11 
ZZS HAB1 HAB1 H 0 0 N N N -11.201 -0.958 -10.293 -2.348 1.945  -0.002 HAB1 ZZS 12 
ZZS HAB2 HAB2 H 0 0 N N N -10.385 0.328  -9.705  -3.185 0.488  -0.000 HAB2 ZZS 13 
# 
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 
ZZS NAA CAG  SING N N 1  
ZZS CAG NAF  SING Y N 2  
ZZS CAG NAD  DOUB Y N 3  
ZZS NAF CAH  DOUB Y N 4  
ZZS NAD CAC  SING Y N 5  
ZZS CAC NAE  DOUB Y N 6  
ZZS NAE CAH  SING Y N 7  
ZZS CAH NAB  SING N N 8  
ZZS NAA HAA1 SING N N 9  
ZZS NAA HAA2 SING N N 10 
ZZS CAC HAC  SING N N 11 
ZZS NAB HAB1 SING N N 12 
ZZS NAB HAB2 SING N N 13 
# 
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 
ZZS SMILES           ACDLabs              10.04 "n1c(nc(nc1)N)N"                                        
ZZS SMILES_CANONICAL CACTVS               3.352 "Nc1ncnc(N)n1"                                          
ZZS SMILES           CACTVS               3.352 "Nc1ncnc(N)n1"                                          
ZZS SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1nc(nc(n1)N)N"                                        
ZZS SMILES           "OpenEye OEToolkits" 1.6.1 "c1nc(nc(n1)N)N"                                        
ZZS InChI            InChI                1.03  "InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)" 
ZZS InChIKey         InChI                1.03  VZXTWGWHSMCWGA-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 
ZZS "SYSTEMATIC NAME" ACDLabs              10.04 1,3,5-triazine-2,4-diamine 
ZZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 1,3,5-triazine-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 
ZZS "Create component"     2009-11-12 EBI  
ZZS "Modify aromatic_flag" 2011-06-04 RCSB 
ZZS "Modify descriptor"    2011-06-04 RCSB 
# 
