data_HJF
#

_chem_comp.id                                   HJF
_chem_comp.name                                 "5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-14
_chem_comp.pdbx_modified_date                   2021-06-11
_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                       354.403
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HJF
_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       7DV6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HJF  C1   C1   C  0  1  Y  N  N  12.580  -0.857   3.709  -2.673   1.671   0.036  C1   HJF   1  
HJF  C2   C2   C  0  1  Y  N  N  13.866  -1.060   4.346  -2.022   0.443   0.243  C2   HJF   2  
HJF  C4   C3   C  0  1  Y  N  N  12.729  -1.890   6.232   0.026   1.497   0.155  C4   HJF   3  
HJF  C6   C4   C  0  1  Y  N  N  11.408  -1.202   4.428  -1.930   2.802  -0.108  C6   HJF   4  
HJF  N3   N1   N  0  1  Y  N  N  13.883  -1.591   5.606  -0.711   0.392   0.296  N3   HJF   5  
HJF  C7   C5   C  0  1  Y  N  N  12.537  -2.467   7.471   1.411   1.720   0.170  C7   HJF   6  
HJF  C8   C6   C  0  1  Y  N  N  11.144  -2.521   7.603   1.610   3.091  -0.029  C8   HJF   7  
HJF  C11  C7   C  0  1  N  N  N  11.422  -0.415   1.537  -4.617   3.013  -0.237  C11  HJF   8  
HJF  C12  C8   C  0  1  N  N  S  15.162  -0.678   3.636  -2.831  -0.818   0.405  C12  HJF   9  
HJF  C13  C9   C  0  1  N  N  N  15.074   0.829   3.388  -3.452  -1.254  -0.947  C13  HJF  10  
HJF  C15  C10  C  0  1  N  N  N  16.946   0.604   4.677  -2.492  -3.181  -0.092  C15  HJF  11  
HJF  C26  C11  C  0  1  N  N  N  17.623  -1.145   8.918   6.522  -1.485  -0.874  C26  HJF  12  
HJF  O25  O1   O  0  1  N  N  N  16.962  -1.995   9.787   5.567  -0.458  -1.146  O25  HJF  13  
HJF  C21  C12  C  0  1  Y  N  N  15.719  -2.555   9.619   4.509  -0.361  -0.301  C21  HJF  14  
HJF  C20  C13  C  0  1  Y  N  N  14.776  -2.212   8.601   3.547   0.611  -0.517  C20  HJF  15  
HJF  N22  N2   N  0  1  Y  N  N  15.360  -3.488  10.498   4.406  -1.201   0.717  N22  HJF  16  
HJF  C23  C14  C  0  1  Y  N  N  14.172  -4.168  10.441   3.397  -1.149   1.568  C23  HJF  17  
HJF  C24  C15  C  0  1  Y  N  N  13.220  -3.870   9.450   2.400  -0.209   1.428  C24  HJF  18  
HJF  C19  C16  C  0  1  Y  N  N  13.519  -2.863   8.519   2.463   0.698   0.361  C19  HJF  19  
HJF  N9   N3   N  0  1  Y  N  N  10.573  -2.084   6.479   0.443   3.674  -0.158  N9   HJF  20  
HJF  N5   N4   N  0  1  Y  N  N  11.534  -1.696   5.661  -0.568   2.713  -0.048  N5   HJF  21  
HJF  O10  O2   O  0  1  N  N  N  12.433  -0.347   2.470  -4.030   1.728  -0.025  O10  HJF  22  
HJF  C16  C17  C  0  1  N  N  N  16.440  -0.833   4.437  -1.917  -2.021   0.744  C16  HJF  23  
HJF  C18  C18  C  0  1  N  N  N  18.442   0.707   4.287  -2.897  -4.334   0.827  C18  HJF  24  
HJF  C17  C19  C  0  1  N  N  N  16.852   1.024   6.153  -1.447  -3.662  -1.101  C17  HJF  25  
HJF  O14  O3   O  0  1  N  N  N  16.129   1.505   3.941  -3.645  -2.676  -0.786  O14  HJF  26  
HJF  H1   H1   H  0  1  N  N  N  10.432  -1.068   3.986  -2.411   3.755  -0.268  H1   HJF  27  
HJF  H2   H2   H  0  1  N  N  N  10.614  -2.863   8.479   2.569   3.587  -0.069  H2   HJF  28  
HJF  H3   H3   H  0  1  N  N  N  11.711   0.153   0.640  -4.264   3.422  -1.184  H3   HJF  29  
HJF  H4   H4   H  0  1  N  N  N  11.245  -1.466   1.264  -5.702   2.917  -0.265  H4   HJF  30  
HJF  H5   H5   H  0  1  N  N  N  10.502   0.014   1.961  -4.332   3.682   0.575  H5   HJF  31  
HJF  H6   H6   H  0  1  N  N  N  15.243  -1.215   2.679  -3.602  -0.689   1.164  H6   HJF  32  
HJF  H7   H7   H  0  1  N  N  N  15.066   1.010   2.303  -4.406  -0.753  -1.110  H7   HJF  33  
HJF  H8   H8   H  0  1  N  N  N  14.140   1.207   3.829  -2.765  -1.051  -1.768  H8   HJF  34  
HJF  H9   H9   H  0  1  N  N  N  18.601  -0.873   9.343   6.952  -1.329   0.116  H9   HJF  35  
HJF  H10  H10  H  0  1  N  N  N  17.771  -1.651   7.952   6.031  -2.457  -0.907  H10  HJF  36  
HJF  H11  H11  H  0  1  N  N  N  17.023  -0.235   8.768   7.314  -1.452  -1.622  H11  HJF  37  
HJF  H12  H12  H  0  1  N  N  N  15.025  -1.445   7.883   3.632   1.292  -1.352  H12  HJF  38  
HJF  H13  H13  H  0  1  N  N  N  13.964  -4.942  11.165   3.352  -1.854   2.385  H13  HJF  39  
HJF  H14  H14  H  0  1  N  N  N  12.282  -4.403   9.406   1.579  -0.174   2.128  H14  HJF  40  
HJF  H15  H15  H  0  1  N  N  N  16.236  -1.335   5.394  -0.888  -1.813   0.451  H15  HJF  41  
HJF  H16  H16  H  0  1  N  N  N  17.182  -1.413   3.870  -1.972  -2.254   1.808  H16  HJF  42  
HJF  H17  H17  H  0  1  N  N  N  19.027  -0.008   4.884  -2.022  -4.689   1.372  H17  HJF  43  
HJF  H18  H18  H  0  1  N  N  N  18.559   0.475   3.218  -3.650  -3.987   1.535  H18  HJF  44  
HJF  H19  H19  H  0  1  N  N  N  18.802   1.728   4.482  -3.308  -5.148   0.230  H19  HJF  45  
HJF  H20  H20  H  0  1  N  N  N  17.471   0.352   6.766  -0.561  -4.007  -0.570  H20  HJF  46  
HJF  H21  H21  H  0  1  N  N  N  17.212   2.057   6.264  -1.861  -4.482  -1.689  H21  HJF  47  
HJF  H22  H22  H  0  1  N  N  N  15.805   0.963   6.486  -1.177  -2.840  -1.764  H22  HJF  48  
#   #
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
HJF  C11  O10  SING  N  N   1  
HJF  O10  C1   SING  N  N   2  
HJF  C13  C12  SING  N  N   3  
HJF  C13  O14  SING  N  N   4  
HJF  C12  C2   SING  N  N   5  
HJF  C12  C16  SING  N  N   6  
HJF  C1   C2   SING  Y  N   7  
HJF  C1   C6   DOUB  Y  N   8  
HJF  O14  C15  SING  N  N   9  
HJF  C18  C15  SING  N  N  10  
HJF  C2   N3   DOUB  Y  N  11  
HJF  C6   N5   SING  Y  N  12  
HJF  C16  C15  SING  N  N  13  
HJF  C15  C17  SING  N  N  14  
HJF  N3   C4   SING  Y  N  15  
HJF  N5   C4   SING  Y  N  16  
HJF  N5   N9   SING  Y  N  17  
HJF  C4   C7   DOUB  Y  N  18  
HJF  N9   C8   DOUB  Y  N  19  
HJF  C7   C8   SING  Y  N  20  
HJF  C7   C19  SING  N  N  21  
HJF  C19  C20  DOUB  Y  N  22  
HJF  C19  C24  SING  Y  N  23  
HJF  C20  C21  SING  Y  N  24  
HJF  C26  O25  SING  N  N  25  
HJF  C24  C23  DOUB  Y  N  26  
HJF  C21  O25  SING  N  N  27  
HJF  C21  N22  DOUB  Y  N  28  
HJF  C23  N22  SING  Y  N  29  
HJF  C6   H1   SING  N  N  30  
HJF  C8   H2   SING  N  N  31  
HJF  C11  H3   SING  N  N  32  
HJF  C11  H4   SING  N  N  33  
HJF  C11  H5   SING  N  N  34  
HJF  C12  H6   SING  N  N  35  
HJF  C13  H7   SING  N  N  36  
HJF  C13  H8   SING  N  N  37  
HJF  C26  H9   SING  N  N  38  
HJF  C26  H10  SING  N  N  39  
HJF  C26  H11  SING  N  N  40  
HJF  C20  H12  SING  N  N  41  
HJF  C23  H13  SING  N  N  42  
HJF  C24  H14  SING  N  N  43  
HJF  C16  H15  SING  N  N  44  
HJF  C16  H16  SING  N  N  45  
HJF  C18  H17  SING  N  N  46  
HJF  C18  H18  SING  N  N  47  
HJF  C18  H19  SING  N  N  48  
HJF  C17  H20  SING  N  N  49  
HJF  C17  H21  SING  N  N  50  
HJF  C17  H22  SING  N  N  51  
#   #
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
HJF  InChI             InChI                 1.03   "InChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1"  
HJF  InChIKey          InChI                 1.03   PETJVBHONPBYQW-CYBMUJFWSA-N  
HJF  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[C@H]4COC(C)(C)C4"  
HJF  SMILES            CACTVS                3.385  "COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4"  
HJF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(C[C@H](CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C"  
HJF  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CC(CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C"  
#
_pdbx_chem_comp_identifier.comp_id          HJF
_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       "5-[(3~{S})-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HJF  "Create component"  2021-01-14  PDBJ  
HJF  "Initial release"   2021-06-16  RCSB  
##
