data_KRQ
#

_chem_comp.id                                   KRQ
_chem_comp.name                                 "~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-19
_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                       226.237
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KRQ
_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       6S1B
_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
KRQ  C1   C1   C  0  1  Y  N  N  15.706  -55.169  39.077   2.660   0.441   0.004  C1   KRQ   1  
KRQ  C2   C2   C  0  1  Y  N  N  15.674  -53.274  40.319   2.921  -1.851  -0.004  C2   KRQ   2  
KRQ  C3   C3   C  0  1  Y  N  N  16.737  -52.755  39.607   1.549  -2.004  -0.002  C3   KRQ   3  
KRQ  C4   C4   C  0  1  Y  N  N  17.226  -53.540  38.572   0.750  -0.853  -0.007  C4   KRQ   4  
KRQ  C5   C5   C  0  1  Y  N  N  18.322  -53.039  37.713  -0.724  -0.962  -0.004  C5   KRQ   5  
KRQ  C6   C6   C  0  1  Y  N  N  19.060  -51.867  37.914  -1.469  -2.145   0.004  C6   KRQ   6  
KRQ  C7   C7   C  0  1  Y  N  N  18.887  -53.619  36.557  -1.639   0.102  -0.004  C7   KRQ   7  
KRQ  N1   N1   N  0  1  Y  N  N  15.129  -54.471  40.068   3.439  -0.632  -0.002  N1   KRQ   8  
KRQ  N2   N2   N  0  1  Y  N  N  19.998  -51.675  37.005  -2.746  -1.842   0.004  N2   KRQ   9  
KRQ  N3   N3   N  0  1  Y  N  N  19.863  -52.738  36.204  -2.894  -0.451   0.005  N3   KRQ  10  
KRQ  N4   N4   N  0  1  Y  N  N  20.640  -52.889  35.100  -4.017   0.384   0.007  N4   KRQ  11  
KRQ  C8   C8   C  0  1  Y  N  N  18.640  -54.748  35.743  -1.496   1.495  -0.010  C8   KRQ  12  
KRQ  N    N5   N  0  1  N  N  N  15.188  -56.370  38.808   3.243   1.697   0.007  N    KRQ  13  
KRQ  C    C9   C  0  1  N  N  N  15.687  -57.252  37.776   4.702   1.827   0.004  C    KRQ  14  
KRQ  C10  C10  C  0  1  Y  N  N  20.389  -53.989  34.358  -3.881   1.685   0.001  C10  KRQ  15  
KRQ  C9   C11  C  0  1  Y  N  N  19.406  -54.954  34.632  -2.615   2.277  -0.007  C9   KRQ  16  
KRQ  N5   N6   N  0  1  Y  N  N  16.739  -54.759  38.312   1.340   0.342   0.001  N5   KRQ  17  
KRQ  H4   H1   H  0  1  N  N  N  15.260  -52.682  41.122   3.566  -2.718  -0.008  H4   KRQ  18  
KRQ  H5   H2   H  0  1  N  N  N  17.164  -51.791  39.842   1.102  -2.987  -0.004  H5   KRQ  19  
KRQ  H6   H3   H  0  1  N  N  N  18.880  -51.186  38.733  -1.061  -3.145   0.009  H6   KRQ  20  
KRQ  H7   H4   H  0  1  N  N  N  17.852  -55.441  35.998  -0.514   1.944  -0.016  H7   KRQ  21  
KRQ  H3   H5   H  0  1  N  N  N  14.227  -56.207  38.584   2.684   2.490   0.011  H3   KRQ  22  
KRQ  H    H6   H  0  1  N  N  N  15.088  -58.174  37.760   4.972   2.883   0.007  H    KRQ  23  
KRQ  H1   H7   H  0  1  N  N  N  15.615  -56.751  36.799   5.111   1.345   0.891  H1   KRQ  24  
KRQ  H2   H8   H  0  1  N  N  N  16.738  -57.501  37.983   5.107   1.351  -0.889  H2   KRQ  25  
KRQ  H9   H9   H  0  1  N  N  N  20.997  -54.140  33.478  -4.761   2.312   0.003  H9   KRQ  26  
KRQ  H8   H10  H  0  1  N  N  N  19.263  -55.815  33.996  -2.521   3.353  -0.012  H8   KRQ  27  
#   #
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
KRQ  C10  C9  SING  Y  N   1  
KRQ  C10  N4  DOUB  Y  N   2  
KRQ  C9   C8  DOUB  Y  N   3  
KRQ  N4   N3  SING  Y  N   4  
KRQ  C8   C7  SING  Y  N   5  
KRQ  N3   C7  SING  Y  N   6  
KRQ  N3   N2  SING  Y  N   7  
KRQ  C7   C5  DOUB  Y  N   8  
KRQ  N2   C6  DOUB  Y  N   9  
KRQ  C5   C6  SING  Y  N  10  
KRQ  C5   C4  SING  N  N  11  
KRQ  C    N   SING  N  N  12  
KRQ  N5   C4  DOUB  Y  N  13  
KRQ  N5   C1  SING  Y  N  14  
KRQ  C4   C3  SING  Y  N  15  
KRQ  N    C1  SING  N  N  16  
KRQ  C1   N1  DOUB  Y  N  17  
KRQ  C3   C2  DOUB  Y  N  18  
KRQ  N1   C2  SING  Y  N  19  
KRQ  C2   H4  SING  N  N  20  
KRQ  C3   H5  SING  N  N  21  
KRQ  C6   H6  SING  N  N  22  
KRQ  C8   H7  SING  N  N  23  
KRQ  N    H3  SING  N  N  24  
KRQ  C    H   SING  N  N  25  
KRQ  C    H1  SING  N  N  26  
KRQ  C    H2  SING  N  N  27  
KRQ  C10  H9  SING  N  N  28  
KRQ  C9   H8  SING  N  N  29  
#   #
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
KRQ  InChI             InChI                 1.03   "InChI=1S/C11H10N6/c1-12-11-13-6-4-9(16-11)8-7-15-17-10(8)3-2-5-14-17/h2-7H,1H3,(H,12,13,16)"  
KRQ  InChIKey          InChI                 1.03   AXNJRTBQYGIJON-UHFFFAOYSA-N  
KRQ  SMILES_CANONICAL  CACTVS                3.385  "CNc1nccc(n1)c2cnn3ncccc23"  
KRQ  SMILES            CACTVS                3.385  "CNc1nccc(n1)c2cnn3ncccc23"  
KRQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1nccc(n1)c2cnn3c2cccn3"  
KRQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1nccc(n1)c2cnn3c2cccn3"  
#
_pdbx_chem_comp_identifier.comp_id          KRQ
_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-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
KRQ  "Create component"  2019-06-19  PDBE  
KRQ  "Initial release"   2019-06-26  RCSB  
##
