data_ZZR
# 
_chem_comp.id                                    ZZR 
_chem_comp.name                                  "3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2009-11-10 
_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                        140.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZR 
_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        2WXS 
_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 
ZZR NAC  NAC  N 0 1 Y N N -11.751 -2.583 -6.221  2.175  -0.751 -0.000 NAC  ZZR 1  
ZZR NAF  NAF  N 0 1 Y N N -12.220 -3.054 -7.283  1.126  -1.683 -0.000 NAF  ZZR 2  
ZZR CAI  CAI  C 0 1 Y N N -12.066 -2.158 -8.268  -0.035 -0.955 0.000  CAI  ZZR 3  
ZZR NAD  NAD  N 0 1 Y N N -12.289 -1.938 -9.566  -1.374 -1.053 -0.000 NAD  ZZR 4  
ZZR CAG  CAG  C 0 1 Y N N -11.873 -0.694 -9.770  -1.908 0.148  -0.000 CAG  ZZR 5  
ZZR NAA  NAA  N 0 1 N N N -11.934 -0.083 -10.956 -3.259 0.434  0.000  NAA  ZZR 6  
ZZR NAE  NAE  N 0 1 Y N N -11.363 -0.185 -8.623  -0.900 1.060  -0.000 NAE  ZZR 7  
ZZR NAJ  NAJ  N 1 1 Y N N -11.496 -1.054 -7.737  0.299  0.328  0.000  NAJ  ZZR 8  
ZZR CAH  CAH  C 0 1 Y N N -11.297 -1.349 -6.456  1.636  0.442  0.000  CAH  ZZR 9  
ZZR NAB  NAB  N 0 1 N N N -10.780 -0.537 -5.534  2.344  1.647  -0.000 NAB  ZZR 10 
ZZR HAF  HAF  H 0 1 N N N -12.642 -3.955 -7.380  1.207  -2.650 -0.000 HAF  ZZR 11 
ZZR HAA1 HAA1 H 0 0 N N N -11.949 0.908  -10.821 -3.907 -0.287 0.000  HAA1 ZZR 12 
ZZR HAA2 HAA2 H 0 0 N N N -11.134 -0.333 -11.501 -3.559 1.357  0.000  HAA2 ZZR 13 
ZZR HAE  HAE  H 0 1 N N N -10.955 0.721  -8.507  -0.990 2.026  -0.001 HAE  ZZR 14 
ZZR HAB1 HAB1 H 0 0 N N N -10.768 -1.011 -4.653  3.314  1.641  -0.001 HAB1 ZZR 15 
ZZR HAB2 HAB2 H 0 0 N N N -10.456 0.395  -5.697  1.865  2.491  0.000  HAB2 ZZR 16 
# 
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 
ZZR NAC NAF  SING Y N 1  
ZZR NAC CAH  DOUB Y N 2  
ZZR NAF CAI  SING Y N 3  
ZZR CAI NAD  SING Y N 4  
ZZR CAI NAJ  DOUB Y N 5  
ZZR NAD CAG  DOUB Y N 6  
ZZR CAG NAA  SING N N 7  
ZZR CAG NAE  SING Y N 8  
ZZR NAE NAJ  SING Y N 9  
ZZR NAJ CAH  SING Y N 10 
ZZR CAH NAB  SING N N 11 
ZZR NAF HAF  SING N N 12 
ZZR NAA HAA1 SING N N 13 
ZZR NAA HAA2 SING N N 14 
ZZR NAE HAE  SING N N 15 
ZZR NAB HAB1 SING N N 16 
ZZR NAB HAB2 SING N N 17 
# 
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 
ZZR SMILES           ACDLabs              10.04 "n1c(N)n[n+]2c(nnc12)N"                                           
ZZR SMILES_CANONICAL CACTVS               3.352 "Nc1[nH][n+]2c(N)n[nH]c2n1"                                       
ZZR SMILES           CACTVS               3.352 "Nc1[nH][n+]2c(N)n[nH]c2n1"                                       
ZZR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1([nH][n+]2c(n[nH]c2n1)N)N"                                     
ZZR SMILES           "OpenEye OEToolkits" 1.6.1 "c1([nH][n+]2c(n[nH]c2n1)N)N"                                     
ZZR InChI            InChI                1.03  "InChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H5,4,5,6,7,8,9)/p+1" 
ZZR InChIKey         InChI                1.03  JFMHNXXJHXPFLE-UHFFFAOYSA-O                                       
# 
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 
ZZR "SYSTEMATIC NAME" ACDLabs              10.04 "3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium"  
ZZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,5-dihydro-[1,2,4]triazolo[5,4-e][1,2,4]triazol-4-ium-3,6-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 
ZZR "Create component"     2009-11-10 EBI  
ZZR "Modify aromatic_flag" 2011-06-04 RCSB 
ZZR "Modify descriptor"    2011-06-04 RCSB 
#