data_KR8
#

_chem_comp.id                                   KR8
_chem_comp.name                                 "~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H14 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-18
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       302.333
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KR8
_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       6S1I
_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
KR8  C10  C1   C  0  1  Y  N  N  -59.006   9.632  161.947   2.396   1.041   0.071  C10  KR8   1  
KR8  C12  C2   C  0  1  Y  N  N  -58.991  10.301  160.704   3.077  -0.185   0.007  C12  KR8   2  
KR8  C13  C3   C  0  1  Y  N  N  -58.246  10.220  159.505   2.654  -1.517  -0.087  C13  KR8   3  
KR8  C15  C4   C  0  1  Y  N  N  -59.586  11.968  158.701   4.951  -2.188  -0.082  C15  KR8   4  
KR8  N    N1   N  0  1  N  N  N  -55.334   6.715  161.279  -2.026  -0.749  -0.144  N    KR8   5  
KR8  C    C5   C  0  1  Y  N  N  -54.966   8.112  157.339  -6.158  -0.297   0.124  C    KR8   6  
KR8  C1   C6   C  0  1  Y  N  N  -55.298   6.794  157.578  -5.469  -0.955   1.127  C1   KR8   7  
KR8  C11  C7   C  0  1  Y  N  N  -60.030  10.254  162.673   3.366   2.045   0.151  C11  KR8   8  
KR8  C14  C8   C  0  1  Y  N  N  -58.537  11.065  158.472   3.591  -2.509  -0.131  C14  KR8   9  
KR8  C16  C9   C  0  1  N  N  N  -54.735   5.414  161.556  -1.445  -2.081  -0.331  C16  KR8  10  
KR8  C2   C10  C  0  1  Y  N  N  -55.429   6.328  158.875  -4.099  -1.107   1.041  C2   KR8  11  
KR8  C3   C11  C  0  1  Y  N  N  -55.222   7.194  159.945  -3.413  -0.598  -0.054  C3   KR8  12  
KR8  C4   C12  C  0  1  Y  N  N  -54.885   8.521  159.700  -4.107   0.063  -1.059  C4   KR8  13  
KR8  C5   C13  C  0  1  Y  N  N  -54.761   8.971  158.397  -5.477   0.212  -0.967  C5   KR8  14  
KR8  C6   C14  C  0  1  Y  N  N  -56.408   7.098  162.044  -1.201   0.360  -0.055  C6   KR8  15  
KR8  C7   C15  C  0  1  Y  N  N  -57.673   6.779  163.897  -0.992   2.652   0.095  C7   KR8  16  
KR8  C8   C16  C  0  1  Y  N  N  -58.480   7.842  163.564   0.383   2.522   0.117  C8   KR8  17  
KR8  C9   C17  C  0  1  Y  N  N  -58.169   8.509  162.392   0.932   1.235   0.052  C9   KR8  18  
KR8  N1   N2   N  0  1  Y  N  N  -56.629   6.379  163.159  -1.745   1.566   0.010  N1   KR8  19  
KR8  N2   N3   N  0  1  Y  N  N  -60.635  11.217  161.997   4.555   1.489   0.142  N2   KR8  20  
KR8  N3   N4   N  0  1  Y  N  N  -59.992  11.219  160.825   4.417   0.100   0.053  N3   KR8  21  
KR8  N4   N5   N  0  1  Y  N  N  -60.309  12.068  159.825   5.348  -0.945   0.006  N4   KR8  22  
KR8  N5   N6   N  0  1  Y  N  N  -57.134   8.155  161.616   0.111   0.187  -0.033  N5   KR8  23  
KR8  H1   H1   H  0  1  N  N  N  -57.452   9.495  159.407   1.602  -1.756  -0.125  H1   KR8  24  
KR8  H2   H2   H  0  1  N  N  N  -59.834  12.645  157.897   5.685  -2.980  -0.117  H2   KR8  25  
KR8  H3   H3   H  0  1  N  N  N  -54.867   8.470  156.325  -7.229  -0.183   0.192  H3   KR8  26  
KR8  H4   H4   H  0  1  N  N  N  -55.457   6.122  156.748  -6.003  -1.350   1.978  H4   KR8  27  
KR8  H5   H5   H  0  1  N  N  N  -60.298   9.976  163.682   3.169   3.106   0.209  H5   KR8  28  
KR8  H6   H6   H  0  1  N  N  N  -57.994  11.040  157.539   3.282  -3.541  -0.204  H6   KR8  29  
KR8  H7   H7   H  0  1  N  N  N  -54.888   5.157  162.615  -1.248  -2.532   0.642  H7   KR8  30  
KR8  H8   H8   H  0  1  N  N  N  -55.208   4.650  160.922  -2.144  -2.707  -0.887  H8   KR8  31  
KR8  H9   H9   H  0  1  N  N  N  -53.657   5.453  161.340  -0.512  -1.996  -0.887  H9   KR8  32  
KR8  H10  H10  H  0  1  N  N  N  -55.691   5.296  159.056  -3.562  -1.621   1.825  H10  KR8  33  
KR8  H11  H11  H  0  1  N  N  N  -54.720   9.199  160.525  -3.577   0.460  -1.912  H11  KR8  34  
KR8  H12  H12  H  0  1  N  N  N  -54.502  10.002  158.208  -6.018   0.725  -1.748  H12  KR8  35  
KR8  H13  H13  H  0  1  N  N  N  -57.893   6.236  164.804  -1.448   3.630   0.148  H13  KR8  36  
KR8  H14  H14  H  0  1  N  N  N  -59.312   8.140  164.184   1.020   3.391   0.186  H14  KR8  37  
#   #
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
KR8  C    C1   DOUB  Y  N   1  
KR8  C    C5   SING  Y  N   2  
KR8  C1   C2   SING  Y  N   3  
KR8  C5   C4   DOUB  Y  N   4  
KR8  C14  C15  SING  Y  N   5  
KR8  C14  C13  DOUB  Y  N   6  
KR8  C15  N4   DOUB  Y  N   7  
KR8  C2   C3   DOUB  Y  N   8  
KR8  C13  C12  SING  Y  N   9  
KR8  C4   C3   SING  Y  N  10  
KR8  N4   N3   SING  Y  N  11  
KR8  C3   N    SING  N  N  12  
KR8  C12  N3   SING  Y  N  13  
KR8  C12  C10  DOUB  Y  N  14  
KR8  N3   N2   SING  Y  N  15  
KR8  N    C16  SING  N  N  16  
KR8  N    C6   SING  N  N  17  
KR8  N5   C6   DOUB  Y  N  18  
KR8  N5   C9   SING  Y  N  19  
KR8  C10  C9   SING  N  N  20  
KR8  C10  C11  SING  Y  N  21  
KR8  N2   C11  DOUB  Y  N  22  
KR8  C6   N1   SING  Y  N  23  
KR8  C9   C8   DOUB  Y  N  24  
KR8  N1   C7   DOUB  Y  N  25  
KR8  C8   C7   SING  Y  N  26  
KR8  C13  H1   SING  N  N  27  
KR8  C15  H2   SING  N  N  28  
KR8  C    H3   SING  N  N  29  
KR8  C1   H4   SING  N  N  30  
KR8  C11  H5   SING  N  N  31  
KR8  C14  H6   SING  N  N  32  
KR8  C16  H7   SING  N  N  33  
KR8  C16  H8   SING  N  N  34  
KR8  C16  H9   SING  N  N  35  
KR8  C2   H10  SING  N  N  36  
KR8  C4   H11  SING  N  N  37  
KR8  C5   H12  SING  N  N  38  
KR8  C7   H13  SING  N  N  39  
KR8  C8   H14  SING  N  N  40  
#   #
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
KR8  InChI             InChI                 1.03   "InChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3"  
KR8  InChIKey          InChI                 1.03   XYEFJKRTJUALOK-UHFFFAOYSA-N  
KR8  SMILES_CANONICAL  CACTVS                3.385  "CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34"  
KR8  SMILES            CACTVS                3.385  "CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34"  
KR8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4"  
KR8  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4"  
#
_pdbx_chem_comp_identifier.comp_id          KR8
_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       "~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-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
KR8  "Create component"  2019-06-18  PDBE  
KR8  "Initial release"   2019-06-26  RCSB  
##
