data_AX2
#

_chem_comp.id                                   AX2
_chem_comp.name                                 "1,3,5-triazine-2,4,6-triamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H6 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Melamine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-12-20
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       126.120
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AX2
_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       3BMM
_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
AX2  C2    C2    C  0  1  Y  N  N  -26.803   -8.451  23.404   0.018  -1.329   0.001  C2    AX2   1  
AX2  C4    C4    C  0  1  Y  N  N  -24.507   -8.908  23.304   1.142   0.680  -0.002  C4    AX2   2  
AX2  C6    C6    C  0  1  Y  N  N  -25.973  -10.443  24.352  -1.160   0.649  -0.002  C6    AX2   3  
AX2  N7    N7    N  0  1  N  N  N  -27.836   -7.659  23.150   0.037  -2.709   0.001  N7    AX2   4  
AX2  N8    N8    N  0  1  N  N  N  -26.159  -11.630  25.000  -2.365   1.323   0.001  N8    AX2   5  
AX2  N5    N5    N  0  1  Y  N  N  -24.716  -10.106  23.965  -0.018   1.329   0.001  N5    AX2   6  
AX2  N9    N9    N  0  1  N  N  N  -23.259   -8.545  22.916   2.328   1.387   0.001  N9    AX2   7  
AX2  N3    N3    N  0  1  Y  N  N  -25.553   -8.104  23.018   1.160  -0.649  -0.002  N3    AX2   8  
AX2  N1    N1    N  0  1  Y  N  N  -27.025   -9.620  24.068  -1.142  -0.680  -0.002  N1    AX2   9  
AX2  HN7   HN7   H  0  1  N  N  N  -28.321   -7.460  24.001   0.883  -3.183  -0.001  HN7   AX2  10  
AX2  HN7A  HN7A  H  0  0  N  N  N  -27.509   -6.805  22.745  -0.797  -3.206   0.004  HN7A  AX2  11  
AX2  HN8   HN8   H  0  1  N  N  N  -26.204  -12.372  24.331  -2.378   2.293   0.005  HN8   AX2  12  
AX2  HN8A  HN8A  H  0  0  N  N  N  -25.395  -11.791  25.625  -3.198   0.826  -0.001  HN8A  AX2  13  
AX2  HN9   HN9   H  0  1  N  N  N  -23.232   -8.456  21.920   2.315   2.356   0.005  HN9   AX2  14  
AX2  HN9A  HN9A  H  0  0  N  N  N  -23.021   -7.669  23.336   3.174   0.913  -0.001  HN9A  AX2  15  
#   #
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
AX2  C2  N7    SING  N  N   1  
AX2  C2  N3    DOUB  Y  N   2  
AX2  C2  N1    SING  Y  N   3  
AX2  C4  N5    DOUB  Y  N   4  
AX2  C4  N9    SING  N  N   5  
AX2  C4  N3    SING  Y  N   6  
AX2  C6  N8    SING  N  N   7  
AX2  C6  N5    SING  Y  N   8  
AX2  C6  N1    DOUB  Y  N   9  
AX2  N7  HN7   SING  N  N  10  
AX2  N7  HN7A  SING  N  N  11  
AX2  N8  HN8   SING  N  N  12  
AX2  N8  HN8A  SING  N  N  13  
AX2  N9  HN9   SING  N  N  14  
AX2  N9  HN9A  SING  N  N  15  
#   #
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
AX2  SMILES            ACDLabs               10.04  "n1c(nc(nc1N)N)N"  
AX2  SMILES_CANONICAL  CACTVS                3.341  "Nc1nc(N)nc(N)n1"  
AX2  SMILES            CACTVS                3.341  "Nc1nc(N)nc(N)n1"  
AX2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1(nc(nc(n1)N)N)N"  
AX2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1(nc(nc(n1)N)N)N"  
AX2  InChI             InChI                 1.03   "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)"  
AX2  InChIKey          InChI                 1.03   JDSHMPZPIAZGSV-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
AX2  "SYSTEMATIC NAME"  ACDLabs               10.04  "1,3,5-triazine-2,4,6-triamine"  
AX2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "1,3,5-triazine-2,4,6-triamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AX2  "Create component"   2007-12-20  RCSB  
AX2  "Modify descriptor"  2011-06-04  RCSB  
AX2  "Modify synonyms"    2012-12-19  EBI   
AX2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AX2
_pdbx_chem_comp_synonyms.name        Melamine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
