data_KRK
#

_chem_comp.id                                   KRK
_chem_comp.name                                 "3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 F 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                       284.292
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KRK
_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       6S1J
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
KRK  C11  C1   C  0  1  Y  N  N  18.492  -54.584  35.138  -1.941   1.526  -0.379  C11  KRK   1  
KRK  C12  C2   C  0  1  Y  N  N  19.285  -54.762  34.049  -2.724   2.637  -0.502  C12  KRK   2  
KRK  C13  C3   C  0  1  Y  N  N  20.275  -53.793  33.816  -4.103   2.546  -0.294  C13  KRK   3  
KRK  N    N1   N  0  1  N  N  N  15.064  -56.253  37.956   2.544   0.022  -0.719  N    KRK   4  
KRK  C    C4   C  0  1  N  N  N  13.831  -58.219  37.874   4.893   0.465  -0.294  C    KRK   5  
KRK  C1   C5   C  0  1  N  N  N  14.014  -56.936  38.683   3.887  -0.594  -0.781  C1   KRK   6  
KRK  C10  C6   C  0  1  Y  N  N  18.709  -53.457  35.971  -2.539   0.305  -0.043  C10  KRK   7  
KRK  C2   C7   C  0  1  N  N  N  15.610  -57.063  36.873   2.633   1.084   0.315  C2   KRK   8  
KRK  C3   C8   C  0  1  N  N  S  15.098  -58.399  37.121   4.035   1.698   0.073  C3   KRK   9  
KRK  C4   C9   C  0  1  Y  N  N  15.583  -55.063  38.320   1.583  -0.917  -0.385  C4   KRK  10  
KRK  C5   C10  C  0  1  Y  N  N  15.565  -53.286  39.714   1.063  -3.100   0.148  C5   KRK  11  
KRK  C6   C11  C  0  1  Y  N  N  16.614  -52.709  39.042  -0.268  -2.751   0.265  C6   KRK  12  
KRK  C7   C12  C  0  1  Y  N  N  17.109  -53.405  37.955  -0.629  -1.416   0.041  C7   KRK  13  
KRK  C8   C13  C  0  1  Y  N  N  18.164  -52.907  37.124  -2.040  -0.992   0.154  C8   KRK  14  
KRK  C9   C14  C  0  1  Y  N  N  18.916  -51.745  37.341  -3.129  -1.806   0.477  C9   KRK  15  
KRK  F    F1   F  0  1  N  N  N  16.053  -58.995  37.985   4.516   2.306   1.237  F    KRK  16  
KRK  N1   N2   N  0  1  Y  N  N  15.025  -54.470  39.381   1.952  -2.172  -0.174  N1   KRK  17  
KRK  N2   N3   N  0  1  Y  N  N  19.835  -51.550  36.424  -4.220  -1.075   0.481  N2   KRK  18  
KRK  N3   N4   N  0  1  Y  N  N  19.676  -52.588  35.610  -3.893   0.247   0.162  N3   KRK  19  
KRK  N4   N5   N  0  1  Y  N  N  20.497  -52.702  34.548  -4.664   1.407   0.021  N4   KRK  20  
KRK  N5   N6   N  0  1  Y  N  N  16.603  -54.599  37.578   0.320  -0.536  -0.279  N5   KRK  21  
KRK  H10  H1   H  0  1  N  N  N  17.708  -55.291  35.366  -0.875   1.587  -0.543  H10  KRK  22  
KRK  H11  H2   H  0  1  N  N  N  19.160  -55.610  33.392  -2.279   3.586  -0.761  H11  KRK  23  
KRK  H12  H3   H  0  1  N  N  N  20.918  -53.947  32.962  -4.716   3.430  -0.393  H12  KRK  24  
KRK  H1   H4   H  0  1  N  N  N  12.983  -58.118  37.181   5.430   0.103   0.582  H1   KRK  25  
KRK  H    H5   H  0  1  N  N  N  13.657  -59.074  38.544   5.595   0.715  -1.090  H    KRK  26  
KRK  H2   H6   H  0  1  N  N  N  13.089  -56.341  38.698   3.925  -1.469  -0.131  H2   KRK  27  
KRK  H3   H7   H  0  1  N  N  N  14.324  -57.158  39.715   4.117  -0.881  -1.807  H3   KRK  28  
KRK  H5   H8   H  0  1  N  N  N  16.710  -57.057  36.900   1.855   1.832   0.166  H5   KRK  29  
KRK  H4   H9   H  0  1  N  N  N  15.265  -56.690  35.897   2.568   0.654   1.315  H4   KRK  30  
KRK  H6   H10  H  0  1  N  N  N  14.946  -58.968  36.192   4.008   2.409  -0.752  H6   KRK  31  
KRK  H7   H11  H  0  1  N  N  N  15.150  -52.757  40.559   1.377  -4.120   0.318  H7   KRK  32  
KRK  H8   H12  H  0  1  N  N  N  17.031  -51.760  39.347  -1.012  -3.489   0.526  H8   KRK  33  
KRK  H9   H13  H  0  1  N  N  N  18.756  -51.079  38.176  -3.082  -2.865   0.688  H9   KRK  34  
#   #
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
KRK  C13  C12  SING  Y  N   1  
KRK  C13  N4   DOUB  Y  N   2  
KRK  C12  C11  DOUB  Y  N   3  
KRK  N4   N3   SING  Y  N   4  
KRK  C11  C10  SING  Y  N   5  
KRK  N3   C10  SING  Y  N   6  
KRK  N3   N2   SING  Y  N   7  
KRK  C10  C8   DOUB  Y  N   8  
KRK  N2   C9   DOUB  Y  N   9  
KRK  C2   C3   SING  N  N  10  
KRK  C2   N    SING  N  N  11  
KRK  C3   C    SING  N  N  12  
KRK  C3   F    SING  N  N  13  
KRK  C8   C9   SING  Y  N  14  
KRK  C8   C7   SING  N  N  15  
KRK  N5   C7   DOUB  Y  N  16  
KRK  N5   C4   SING  Y  N  17  
KRK  C    C1   SING  N  N  18  
KRK  C7   C6   SING  Y  N  19  
KRK  N    C4   SING  N  N  20  
KRK  N    C1   SING  N  N  21  
KRK  C4   N1   DOUB  Y  N  22  
KRK  C6   C5   DOUB  Y  N  23  
KRK  N1   C5   SING  Y  N  24  
KRK  C11  H10  SING  N  N  25  
KRK  C12  H11  SING  N  N  26  
KRK  C13  H12  SING  N  N  27  
KRK  C    H1   SING  N  N  28  
KRK  C    H    SING  N  N  29  
KRK  C1   H2   SING  N  N  30  
KRK  C1   H3   SING  N  N  31  
KRK  C2   H5   SING  N  N  32  
KRK  C2   H4   SING  N  N  33  
KRK  C3   H6   SING  N  N  34  
KRK  C5   H7   SING  N  N  35  
KRK  C6   H8   SING  N  N  36  
KRK  C9   H9   SING  N  N  37  
#   #
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
KRK  InChI             InChI                 1.03   "InChI=1S/C14H13FN6/c15-10-4-7-20(9-10)14-16-6-3-12(19-14)11-8-18-21-13(11)2-1-5-17-21/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1"  
KRK  InChIKey          InChI                 1.03   CTKSUQYBSSCMMB-JTQLQIEISA-N  
KRK  SMILES_CANONICAL  CACTVS                3.385  "F[C@H]1CCN(C1)c2nccc(n2)c3cnn4ncccc34"  
KRK  SMILES            CACTVS                3.385  "F[CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34"  
KRK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cnn2nc1)c3ccnc(n3)N4CC[C@@H](C4)F"  
KRK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cnn2nc1)c3ccnc(n3)N4CCC(C4)F"  
#
_pdbx_chem_comp_identifier.comp_id          KRK
_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       "3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KRK  "Create component"  2019-06-19  EBI   
KRK  "Initial release"   2019-06-26  RCSB  
##
