data_KF4
#

_chem_comp.id                                   KF4
_chem_comp.name                                 "N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H14 N8 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-29
_chem_comp.pdbx_modified_date                   2019-04-19
_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                       374.356
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KF4
_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       6N7D
_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
KF4  C4   C1   C  0  1  Y  N  N  -20.861   4.767  -1.403  -4.290  -0.633  -1.029  C4   KF4   1  
KF4  C14  C2   C  0  1  Y  N  N  -26.614   6.343  -2.334   6.301   0.233  -0.296  C14  KF4   2  
KF4  C5   C3   C  0  1  Y  N  N  -21.530   3.640  -0.910  -3.435   0.471  -1.093  C5   KF4   3  
KF4  C6   C4   C  0  1  Y  N  N  -22.637   3.110  -1.576  -2.582   0.739  -0.033  C6   KF4   4  
KF4  C11  C5   C  0  1  Y  N  N  -27.879   3.460  -0.531   2.687  -0.375  -0.155  C11  KF4   5  
KF4  C7   C6   C  0  1  Y  N  N  -23.257   1.867  -1.056  -1.675   1.905  -0.093  C7   KF4   6  
KF4  C8   C7   C  0  1  Y  N  N  -24.601   1.609  -0.718  -0.295   1.870  -0.133  C8   KF4   7  
KF4  C9   C8   C  0  1  Y  N  N  -24.648   0.231  -0.339   0.160   3.193  -0.185  C9   KF4   8  
KF4  C10  C9   C  0  1  N  N  N  -26.917   2.367  -0.281   1.850   0.829  -0.166  C10  KF4   9  
KF4  C12  C10  C  0  1  Y  N  N  -29.256   3.492  -0.254   2.238  -1.706  -0.102  C12  KF4  10  
KF4  C13  C11  C  0  1  Y  N  N  -27.620   4.676  -1.165   4.094  -0.418  -0.199  C13  KF4  11  
KF4  N1   N1   N  0  1  Y  N  N  -22.545   0.739  -0.903  -2.044   3.220  -0.126  N1   KF4  12  
KF4  N2   N2   N  0  1  N  N  N  -25.662   2.548  -0.809   0.508   0.716  -0.123  N2   KF4  13  
KF4  C3   C12  C  0  1  Y  N  N  -21.324   5.386  -2.580  -4.277  -1.469   0.105  C3   KF4  14  
KF4  N3   N3   N  0  1  Y  N  N  -29.836   4.611  -0.671   3.276  -2.500  -0.109  N3   KF4  15  
KF4  O1   O1   O  0  1  N  N  N  -27.251   1.374   0.360   2.367   1.930  -0.214  O1   KF4  16  
KF4  N5   N4   N  0  1  Y  N  N  -26.482   5.179  -1.711   5.023   0.537  -0.265  N5   KF4  17  
KF4  C15  C13  C  0  1  Y  N  N  -27.830   7.067  -2.430   6.705  -1.107  -0.264  C15  KF4  18  
KF4  C16  C14  C  0  1  Y  N  N  -28.944   6.545  -1.870   5.765  -2.084  -0.202  C16  KF4  19  
KF4  N4   N5   N  0  1  Y  N  N  -28.827   5.332  -1.232   4.447  -1.737  -0.172  N4   KF4  20  
KF4  N    N6   N  0  1  Y  N  N  -23.400  -0.222  -0.476  -0.877   3.992  -0.178  N    KF4  21  
KF4  C1   C15  C  0  1  Y  N  N  -23.083   3.746  -2.752  -2.578  -0.096   1.099  C1   KF4  22  
KF4  O    O2   O  0  1  N  N  N  -24.140   3.150  -3.388  -1.740   0.174   2.134  O    KF4  23  
KF4  C    C16  C  0  1  N  N  N  -24.502   3.629  -4.687  -1.786  -0.712   3.254  C    KF4  24  
KF4  C17  C17  C  0  1  Y  N  N  -19.750   5.553  -1.004  -5.288  -1.192  -1.938  C17  KF4  25  
KF4  N6   N7   N  0  1  Y  N  N  -19.542   6.551  -1.842  -5.799  -2.246  -1.369  N6   KF4  26  
KF4  N7   N8   N  0  1  Y  N  N  -20.501   6.443  -2.806  -5.204  -2.454  -0.121  N7   KF4  27  
KF4  C2   C18  C  0  1  Y  N  N  -22.441   4.876  -3.234  -3.413  -1.189   1.162  C2   KF4  28  
KF4  H1   H1   H  0  1  N  N  N  -25.737   6.768  -2.799   7.041   1.018  -0.350  H1   KF4  29  
KF4  H2   H2   H  0  1  N  N  N  -21.184   3.173   0.000  -3.439   1.111  -1.963  H2   KF4  30  
KF4  H3   H3   H  0  1  N  N  N  -25.513  -0.327  -0.011   1.193   3.503  -0.225  H3   KF4  31  
KF4  H4   H4   H  0  1  N  N  N  -29.785   2.693   0.244   1.205  -2.021  -0.063  H4   KF4  32  
KF4  H5   H5   H  0  1  N  N  N  -21.566   0.628  -1.073  -2.952   3.559  -0.114  H5   KF4  33  
KF4  H6   H6   H  0  1  N  N  N  -25.482   3.404  -1.293   0.095  -0.161  -0.084  H6   KF4  34  
KF4  H7   H7   H  0  1  N  N  N  -27.865   8.018  -2.941   7.755  -1.361  -0.290  H7   KF4  35  
KF4  H8   H8   H  0  1  N  N  N  -29.891   7.061  -1.922   6.057  -3.124  -0.178  H8   KF4  36  
KF4  H9   H9   H  0  1  N  N  N  -25.362   3.055  -5.063  -2.789  -0.707   3.681  H9   KF4  37  
KF4  H10  H10  H  0  1  N  N  N  -24.771   4.694  -4.623  -1.534  -1.722   2.929  H10  KF4  38  
KF4  H11  H11  H  0  1  N  N  N  -23.651   3.507  -5.373  -1.069  -0.384   4.007  H11  KF4  39  
KF4  H12  H12  H  0  1  N  N  N  -19.151   5.360  -0.127  -5.554  -0.800  -2.909  H12  KF4  40  
KF4  H13  H13  H  0  1  N  N  N  -20.588   7.066  -3.584  -5.416  -3.178   0.489  H13  KF4  41  
KF4  H14  H14  H  0  1  N  N  N  -22.811   5.364  -4.124  -3.405  -1.825   2.035  H14  KF4  42  
#   #
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
KF4  C    O    SING  N  N   1  
KF4  O    C1   SING  N  N   2  
KF4  C2   C1   DOUB  Y  N   3  
KF4  C2   C3   SING  Y  N   4  
KF4  N7   C3   SING  Y  N   5  
KF4  N7   N6   SING  Y  N   6  
KF4  C1   C6   SING  Y  N   7  
KF4  C3   C4   DOUB  Y  N   8  
KF4  C15  C14  SING  Y  N   9  
KF4  C15  C16  DOUB  Y  N  10  
KF4  C14  N5   DOUB  Y  N  11  
KF4  C16  N4   SING  Y  N  12  
KF4  N6   C17  DOUB  Y  N  13  
KF4  N5   C13  SING  Y  N  14  
KF4  C6   C7   SING  N  N  15  
KF4  C6   C5   DOUB  Y  N  16  
KF4  C4   C17  SING  Y  N  17  
KF4  C4   C5   SING  Y  N  18  
KF4  N4   C13  SING  Y  N  19  
KF4  N4   N3   SING  Y  N  20  
KF4  C13  C11  DOUB  Y  N  21  
KF4  C7   N1   SING  Y  N  22  
KF4  C7   C8   DOUB  Y  N  23  
KF4  N1   N    SING  Y  N  24  
KF4  N2   C8   SING  N  N  25  
KF4  N2   C10  SING  N  N  26  
KF4  C8   C9   SING  Y  N  27  
KF4  N3   C12  DOUB  Y  N  28  
KF4  C11  C10  SING  N  N  29  
KF4  C11  C12  SING  Y  N  30  
KF4  N    C9   DOUB  Y  N  31  
KF4  C10  O1   DOUB  N  N  32  
KF4  C14  H1   SING  N  N  33  
KF4  C5   H2   SING  N  N  34  
KF4  C9   H3   SING  N  N  35  
KF4  C12  H4   SING  N  N  36  
KF4  N1   H5   SING  N  N  37  
KF4  N2   H6   SING  N  N  38  
KF4  C15  H7   SING  N  N  39  
KF4  C16  H8   SING  N  N  40  
KF4  C    H9   SING  N  N  41  
KF4  C    H10  SING  N  N  42  
KF4  C    H11  SING  N  N  43  
KF4  C17  H12  SING  N  N  44  
KF4  N7   H13  SING  N  N  45  
KF4  C2   H14  SING  N  N  46  
#   #
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
KF4  SMILES            ACDLabs               12.01  "c21cnnc1cc(c(c2)c3nncc3NC(c4cnn5c4nccc5)=O)OC"  
KF4  InChI             InChI                 1.03   "InChI=1S/C18H14N8O2/c1-28-15-6-13-10(7-20-24-13)5-11(15)16-14(9-21-25-16)23-18(27)12-8-22-26-4-2-3-19-17(12)26/h2-9H,1H3,(H,20,24)(H,21,25)(H,23,27)"  
KF4  InChIKey          InChI                 1.03   YENOZGNVRCRNCQ-UHFFFAOYSA-N  
KF4  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45"  
KF4  SMILES            CACTVS                3.385  "COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45"  
KF4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5)cn[nH]2"  
KF4  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5)cn[nH]2"  
#   #
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
KF4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide"  
KF4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[5-(6-methoxy-1~{H}-indazol-5-yl)-1~{H}-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KF4  "Create component"  2018-11-29  RCSB  
KF4  "Initial release"   2019-04-24  RCSB  
##
