data_A5Y
#

_chem_comp.id                                   A5Y
_chem_comp.name                                 "6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H17 F N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-07-07
_chem_comp.pdbx_modified_date                   2019-04-26
_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                       408.449
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A5Y
_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       5WDV
_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
A5Y  N2   N1   N  0  1  N  N  N  38.577  -16.244  16.090  -0.638   1.503  -0.040  N2   A5Y   1  
A5Y  C7   C1   C  0  1  Y  N  N  34.697  -16.182  15.984  -4.059  -0.048  -0.130  C7   A5Y   2  
A5Y  C6   C2   C  0  1  Y  N  N  36.105  -16.325  15.837  -2.733   0.310  -0.118  C6   A5Y   3  
A5Y  C5   C3   C  0  1  Y  N  N  36.328  -17.161  14.654  -1.956  -0.935  -0.230  C5   A5Y   4  
A5Y  C3   C4   C  0  1  N  N  N  38.672  -17.054  14.914   0.011   0.303  -0.153  C3   A5Y   5  
A5Y  C1   C5   C  0  1  N  N  N  37.312  -15.850  16.572  -1.989   1.570  -0.014  C1   A5Y   6  
A5Y  C21  C6   C  0  1  Y  N  N  42.449  -17.937   9.732   6.311  -2.140  -0.458  C21  A5Y   7  
A5Y  C20  C7   C  0  1  Y  N  N  42.997  -18.210  10.983   5.647  -2.133   0.757  C20  A5Y   8  
A5Y  C19  C8   C  0  1  Y  N  N  42.183  -18.505  12.062   4.281  -1.913   0.796  C19  A5Y   9  
A5Y  C18  C9   C  0  1  Y  N  N  40.801  -18.527  11.919   3.581  -1.701  -0.377  C18  A5Y  10  
A5Y  C17  C10  C  0  1  N  N  N  39.968  -18.837  13.143   2.094  -1.462  -0.335  C17  A5Y  11  
A5Y  C15  C11  C  0  1  Y  N  N  40.057  -14.411  16.457   0.499   3.161   1.300  C15  A5Y  12  
A5Y  N4   N2   N  0  1  N  N  N  37.567  -17.494  14.233  -0.600  -0.850  -0.243  N4   A5Y  13  
A5Y  C10  C12  C  0  1  Y  N  N  39.683  -15.716  16.791   0.111   2.683   0.055  C10  A5Y  14  
A5Y  C14  C13  C  0  1  Y  N  N  41.115  -13.778  17.108   1.238   4.325   1.391  C14  A5Y  15  
A5Y  C13  C14  C  0  1  Y  N  N  41.800  -14.448  18.121   1.591   5.013   0.244  C13  A5Y  16  
A5Y  C12  C15  C  0  1  Y  N  N  41.420  -15.748  18.471   1.207   4.538  -0.996  C12  A5Y  17  
A5Y  C11  C16  C  0  1  Y  N  N  40.359  -16.373  17.805   0.468   3.376  -1.094  C11  A5Y  18  
A5Y  O25  O1   O  0  1  N  N  N  37.215  -15.132  17.597  -2.565   2.637   0.091  O25  A5Y  19  
A5Y  N8   N3   N  0  1  Y  N  N  34.131  -16.858  14.973  -4.120  -1.384  -0.239  N8   A5Y  20  
A5Y  C26  C17  C  0  1  N  N  N  32.700  -17.081  14.616  -5.356  -2.170  -0.277  C26  A5Y  21  
A5Y  C28  C18  C  0  1  N  N  N  31.765  -16.024  15.170  -5.917  -2.516   1.115  C28  A5Y  22  
A5Y  O29  O2   O  0  1  N  N  N  31.420  -15.652  13.832  -7.201  -2.171   0.559  O29  A5Y  23  
A5Y  C27  C19  C  0  1  N  N  N  32.270  -16.637  13.231  -6.628  -1.320  -0.455  C27  A5Y  24  
A5Y  N9   N4   N  0  1  Y  N  N  35.105  -17.482  14.136  -2.826  -1.915  -0.299  N9   A5Y  25  
A5Y  S16  S1   S  0  1  N  N  N  40.188  -17.523  14.321   1.773   0.312  -0.178  S16  A5Y  26  
A5Y  C23  C20  C  0  1  Y  N  N  40.232  -18.248  10.673   4.246  -1.709  -1.589  C23  A5Y  27  
A5Y  C22  C21  C  0  1  Y  N  N  41.059  -17.957   9.579   5.611  -1.922  -1.629  C22  A5Y  28  
A5Y  F24  F1   F  0  1  N  N  N  44.314  -18.212  11.182   6.332  -2.342   1.903  F24  A5Y  29  
A5Y  H1   H1   H  0  1  N  N  N  34.183  -15.635  16.760  -4.901   0.624  -0.057  H1   A5Y  30  
A5Y  H2   H2   H  0  1  N  N  N  43.089  -17.713   8.891   7.377  -2.312  -0.490  H2   A5Y  31  
A5Y  H3   H3   H  0  1  N  N  N  42.625  -18.720  13.024   3.762  -1.908   1.743  H3   A5Y  32  
A5Y  H4   H4   H  0  1  N  N  N  38.907  -18.910  12.861   1.640  -1.834  -1.253  H4   A5Y  33  
A5Y  H5   H5   H  0  1  N  N  N  40.296  -19.790  13.584   1.666  -1.986   0.520  H5   A5Y  34  
A5Y  H6   H6   H  0  1  N  N  N  39.518  -13.885  15.683   0.220   2.627   2.196  H6   A5Y  35  
A5Y  H7   H7   H  0  1  N  N  N  41.402  -12.775  16.829   1.540   4.698   2.358  H7   A5Y  36  
A5Y  H8   H8   H  0  1  N  N  N  42.620  -13.966  18.633   2.168   5.923   0.318  H8   A5Y  37  
A5Y  H9   H9   H  0  1  N  N  N  41.946  -16.270  19.256   1.484   5.078  -1.890  H9   A5Y  38  
A5Y  H10  H10  H  0  1  N  N  N  40.066  -17.374  18.084   0.168   3.006  -2.063  H10  A5Y  39  
A5Y  H11  H11  H  0  1  N  N  N  32.360  -18.101  14.850  -5.297  -3.023  -0.952  H11  A5Y  40  
A5Y  H12  H12  H  0  1  N  N  N  32.268  -15.232  15.744  -5.819  -3.568   1.381  H12  A5Y  41  
A5Y  H13  H13  H  0  1  N  N  N  30.926  -16.426  15.758  -5.581  -1.844   1.905  H13  A5Y  42  
A5Y  H14  H14  H  0  1  N  N  N  31.734  -17.406  12.656  -6.512  -0.282  -0.144  H14  A5Y  43  
A5Y  H15  H15  H  0  1  N  N  N  33.082  -16.220  12.618  -7.095  -1.424  -1.434  H15  A5Y  44  
A5Y  H16  H16  H  0  1  N  N  N  39.159  -18.257  10.554   3.698  -1.543  -2.505  H16  A5Y  45  
A5Y  H17  H17  H  0  1  N  N  N  40.621  -17.747   8.614   6.129  -1.927  -2.577  H17  A5Y  46  
#   #
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
A5Y  C22  C21  DOUB  Y  N   1  
A5Y  C22  C23  SING  Y  N   2  
A5Y  C21  C20  SING  Y  N   3  
A5Y  C23  C18  DOUB  Y  N   4  
A5Y  C20  F24  SING  N  N   5  
A5Y  C20  C19  DOUB  Y  N   6  
A5Y  C18  C19  SING  Y  N   7  
A5Y  C18  C17  SING  N  N   8  
A5Y  C17  S16  SING  N  N   9  
A5Y  C27  O29  SING  N  N  10  
A5Y  C27  C26  SING  N  N  11  
A5Y  O29  C28  SING  N  N  12  
A5Y  N9   C5   DOUB  Y  N  13  
A5Y  N9   N8   SING  Y  N  14  
A5Y  N4   C5   SING  N  N  15  
A5Y  N4   C3   DOUB  N  N  16  
A5Y  S16  C3   SING  N  N  17  
A5Y  C26  N8   SING  N  N  18  
A5Y  C26  C28  SING  N  N  19  
A5Y  C5   C6   SING  Y  N  20  
A5Y  C3   N2   SING  N  N  21  
A5Y  N8   C7   SING  Y  N  22  
A5Y  C6   C7   DOUB  Y  N  23  
A5Y  C6   C1   SING  N  N  24  
A5Y  N2   C1   SING  N  N  25  
A5Y  N2   C10  SING  N  N  26  
A5Y  C15  C10  DOUB  Y  N  27  
A5Y  C15  C14  SING  Y  N  28  
A5Y  C1   O25  DOUB  N  N  29  
A5Y  C10  C11  SING  Y  N  30  
A5Y  C14  C13  DOUB  Y  N  31  
A5Y  C11  C12  DOUB  Y  N  32  
A5Y  C13  C12  SING  Y  N  33  
A5Y  C7   H1   SING  N  N  34  
A5Y  C21  H2   SING  N  N  35  
A5Y  C19  H3   SING  N  N  36  
A5Y  C17  H4   SING  N  N  37  
A5Y  C17  H5   SING  N  N  38  
A5Y  C15  H6   SING  N  N  39  
A5Y  C14  H7   SING  N  N  40  
A5Y  C13  H8   SING  N  N  41  
A5Y  C12  H9   SING  N  N  42  
A5Y  C11  H10  SING  N  N  43  
A5Y  C26  H11  SING  N  N  44  
A5Y  C28  H12  SING  N  N  45  
A5Y  C28  H13  SING  N  N  46  
A5Y  C27  H14  SING  N  N  47  
A5Y  C27  H15  SING  N  N  48  
A5Y  C23  H16  SING  N  N  49  
A5Y  C22  H17  SING  N  N  50  
#   #
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
A5Y  SMILES            ACDLabs               12.01  "N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5"  
A5Y  InChI             InChI                 1.03   "InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2"  
A5Y  InChIKey          InChI                 1.03   IBYYWHNJSYBLSJ-UHFFFAOYSA-N  
A5Y  SMILES_CANONICAL  CACTVS                3.385  "Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1"  
A5Y  SMILES            CACTVS                3.385  "Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1"  
A5Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5"  
A5Y  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5"  
#   #
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
A5Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one"  
A5Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-[(3-fluorophenyl)methylsulfanyl]-2-(oxetan-3-yl)-5-phenyl-pyrazolo[3,4-d]pyrimidin-4-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A5Y  "Create component"  2017-07-07  RCSB  
A5Y  "Initial release"   2019-05-01  RCSB  
##
