data_QGN
#

_chem_comp.id                                   QGN
_chem_comp.name                                 "4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H9 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-16
_chem_comp.pdbx_modified_date                   2020-07-24
_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                       163.180
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QGN
_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       6ZED
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QGN  N1  N1  N  0  1  Y  N  N  33.386  17.833   0.377  -1.789   1.377  -0.000  N1  QGN   1  
QGN  N3  N2  N  0  1  Y  N  N  33.589  15.356  -2.140   1.813   1.605   0.000  N3  QGN   2  
QGN  C4  C1  C  0  1  Y  N  N  31.598  14.729  -1.596   1.811  -0.614   0.000  C4  QGN   3  
QGN  C5  C2  C  0  1  Y  N  N  31.949  15.779  -0.708   0.430  -0.142   0.000  C5  QGN   4  
QGN  C6  C3  C  0  1  Y  N  N  31.364  16.499   0.361  -0.828  -0.754  -0.000  C6  QGN   5  
QGN  C7  C4  C  0  1  N  N  N  29.993  16.224   0.903  -0.966  -2.255   0.000  C7  QGN   6  
QGN  C1  C5  C  0  1  N  N  N  31.660  18.518   1.897  -3.310  -0.544  -0.000  C1  QGN   7  
QGN  C2  C6  C  0  1  Y  N  N  32.136  17.547   0.898  -1.930   0.061  -0.000  C2  QGN   8  
QGN  N2  N3  N  0  1  Y  N  N  33.962  17.128  -0.542  -0.645   1.960   0.000  N2  QGN   9  
QGN  C3  C7  C  0  1  Y  N  N  33.243  16.165  -1.133   0.488   1.269   0.000  C3  QGN  10  
QGN  N4  N4  N  0  1  Y  N  N  32.562  14.533  -2.493   2.587   0.439  -0.000  N4  QGN  11  
QGN  N5  N5  N  0  1  N  N  N  30.489  13.958  -1.629   2.229  -1.947   0.000  N5  QGN  12  
QGN  H1  H1  H  0  1  N  N  N  34.488  15.355  -2.578   2.163   2.509  -0.000  H1  QGN  13  
QGN  H2  H2  H  0  1  N  N  N  30.062  15.492   1.721  -1.000  -2.616   1.028  H2  QGN  14  
QGN  H3  H3  H  0  1  N  N  N  29.555  17.159   1.283  -1.886  -2.535  -0.514  H3  QGN  15  
QGN  H4  H4  H  0  1  N  N  N  29.357  15.820   0.102  -0.113  -2.698  -0.513  H4  QGN  16  
QGN  H5  H5  H  0  1  N  N  N  32.417  19.304   2.035  -3.643  -0.690  -1.028  H5  QGN  17  
QGN  H6  H6  H  0  1  N  N  N  30.721  18.972   1.548  -3.285  -1.505   0.513  H6  QGN  18  
QGN  H7  H7  H  0  1  N  N  N  31.486  18.004   2.854  -4.001   0.125   0.514  H7  QGN  19  
QGN  H8  H8  H  0  1  N  N  N  30.561  13.302  -2.381   1.572  -2.661   0.000  H8  QGN  20  
QGN  H9  H9  H  0  1  N  N  N  30.400  13.465  -0.764   3.176  -2.159  -0.000  H9  QGN  21  
#   #
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
QGN  N4  N3  SING  Y  N   1  
QGN  N4  C4  DOUB  Y  N   2  
QGN  N3  C3  SING  Y  N   3  
QGN  N5  C4  SING  N  N   4  
QGN  C4  C5  SING  Y  N   5  
QGN  C3  C5  DOUB  Y  N   6  
QGN  C3  N2  SING  Y  N   7  
QGN  C5  C6  SING  Y  N   8  
QGN  N2  N1  DOUB  Y  N   9  
QGN  C6  C2  DOUB  Y  N  10  
QGN  C6  C7  SING  N  N  11  
QGN  N1  C2  SING  Y  N  12  
QGN  C2  C1  SING  N  N  13  
QGN  N3  H1  SING  N  N  14  
QGN  C7  H2  SING  N  N  15  
QGN  C7  H3  SING  N  N  16  
QGN  C7  H4  SING  N  N  17  
QGN  C1  H5  SING  N  N  18  
QGN  C1  H6  SING  N  N  19  
QGN  C1  H7  SING  N  N  20  
QGN  N5  H8  SING  N  N  21  
QGN  N5  H9  SING  N  N  22  
#   #
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
QGN  InChI             InChI                 1.03   "InChI=1S/C7H9N5/c1-3-4(2)9-11-7-5(3)6(8)10-12-7/h1-2H3,(H3,8,10,11,12)"  
QGN  InChIKey          InChI                 1.03   RVIXOTSPJLNAEI-UHFFFAOYSA-N  
QGN  SMILES_CANONICAL  CACTVS                3.385  "Cc1nnc2[nH]nc(N)c2c1C"  
QGN  SMILES            CACTVS                3.385  "Cc1nnc2[nH]nc(N)c2c1C"  
QGN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(nnc2c1c(n[nH]2)N)C"  
QGN  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(nnc2c1c(n[nH]2)N)C"  
#
_pdbx_chem_comp_identifier.comp_id          QGN
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QGN  "Create component"  2020-06-16  PDBE  
QGN  "Initial release"   2020-07-29  RCSB  
##
