data_AX3
# 
_chem_comp.id                                    AX3 
_chem_comp.name                                  N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-20 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        166.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AX3 
_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        3BMN 
_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 
AX3 CAC  CAC  C 0 1 N N N -28.173 -13.507 25.994 -3.902 0.192  -0.680 CAC  AX3 1  
AX3 CAD  CAD  C 0 1 N N N -28.952 -12.506 25.137 -3.762 -0.000 0.831  CAD  AX3 2  
AX3 CAL  CAL  C 0 1 N N N -27.814 -12.016 26.050 -2.556 -0.222 -0.084 CAL  AX3 3  
AX3 NAH  NAH  N 0 1 N N N -26.530 -11.653 25.419 -1.491 0.784  -0.055 NAH  AX3 4  
AX3 CAK  CAK  C 0 1 Y N N -26.272 -10.448 24.884 -0.169 0.389  -0.033 CAK  AX3 5  
AX3 NAG  NAG  N 0 1 Y N N -25.010 -10.203 24.514 0.798  1.302  -0.006 NAG  AX3 6  
AX3 NAF  NAF  N 0 1 Y N N -27.192 -9.488  24.679 0.139  -0.904 -0.032 NAF  AX3 7  
AX3 CAI  CAI  C 0 1 Y N N -26.868 -8.306  24.126 1.412  -1.285 -0.010 CAI  AX3 8  
AX3 NAA  NAA  N 0 1 N N N -27.817 -7.395  23.937 1.731  -2.628 -0.009 NAA  AX3 9  
AX3 NAE  NAE  N 0 1 Y N N -25.598 -8.051  23.771 2.378  -0.372 0.010  NAE  AX3 10 
AX3 CAJ  CAJ  C 0 1 Y N N -24.688 -9.021  23.970 2.071  0.921  0.015  CAJ  AX3 11 
AX3 NAB  NAB  N 0 1 N N N -23.405 -8.898  23.643 3.074  1.869  0.042  NAB  AX3 12 
AX3 HAC  HAC  H 0 1 N N N -28.513 -14.194 26.783 -4.461 -0.562 -1.234 HAC  AX3 13 
AX3 HACA HACA H 0 0 N N N -27.626 -14.444 25.812 -3.996 1.213  -1.051 HACA AX3 14 
AX3 HAD  HAD  H 0 1 N N N -29.081 -12.438 24.047 -3.763 0.894  1.454  HAD  AX3 15 
AX3 HADA HADA H 0 0 N N N -30.011 -12.250 24.986 -4.228 -0.881 1.271  HADA AX3 16 
AX3 HAL  HAL  H 0 1 N N N -27.738 -11.245 26.831 -2.228 -1.249 -0.245 HAL  AX3 17 
AX3 HNAH HNAH H 0 0 N N N -25.847 -11.765 26.141 -1.715 1.728  -0.052 HNAH AX3 18 
AX3 HNAA HNAA H 0 0 N N N -28.239 -7.166  24.814 1.026  -3.294 -0.024 HNAA AX3 19 
AX3 HNAB HNAB H 0 0 N N N -27.414 -6.572  23.537 2.660  -2.905 0.007  HNAB AX3 20 
AX3 HNAC HNAC H 0 0 N N N -23.316 -8.867  22.647 2.850  2.812  0.045  HNAC AX3 21 
AX3 HNAD HNAD H 0 0 N N N -23.040 -8.054  24.037 4.003  1.591  0.058  HNAD AX3 22 
# 
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 
AX3 CAC CAD  SING N N 1  
AX3 CAC CAL  SING N N 2  
AX3 CAD CAL  SING N N 3  
AX3 CAL NAH  SING N N 4  
AX3 NAH CAK  SING N N 5  
AX3 CAK NAG  DOUB N N 6  
AX3 CAK NAF  SING N N 7  
AX3 NAG CAJ  SING N N 8  
AX3 NAF CAI  DOUB N N 9  
AX3 CAI NAA  SING N N 10 
AX3 CAI NAE  SING N N 11 
AX3 NAE CAJ  DOUB Y N 12 
AX3 CAJ NAB  SING Y N 13 
AX3 CAC HAC  SING Y N 14 
AX3 CAC HACA SING Y N 15 
AX3 CAD HAD  SING N N 16 
AX3 CAD HADA SING Y N 17 
AX3 CAL HAL  SING N N 18 
AX3 NAH HNAH SING N N 19 
AX3 NAA HNAA SING Y N 20 
AX3 NAA HNAB SING N N 21 
AX3 NAB HNAC SING N N 22 
AX3 NAB HNAD SING N N 23 
# 
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 
AX3 SMILES           ACDLabs              10.04 n1c(nc(nc1N)NC2CC2)N                                                                      
AX3 InChI            InChI                1.02b InChI=1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2 
AX3 InChIKey         InChI                1.02b LVQDKIWDGQRHTE-JMLXEIKVCC                                                                 
AX3 SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)nc(NC2CC2)n1                                                                      
AX3 SMILES           CACTVS               3.341 Nc1nc(N)nc(NC2CC2)n1                                                                      
AX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC1Nc2nc(nc(n2)N)N                                                                      
AX3 SMILES           "OpenEye OEToolkits" 1.5.0 C1CC1Nc2nc(nc(n2)N)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 
AX3 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine 
AX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N6-cyclopropyl-1,3,5-triazine-2,4,6-triamine   
# 
