data_VLY
#

_chem_comp.id                                   VLY
_chem_comp.name                                 "1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H18 N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-27
_chem_comp.pdbx_modified_date                   2020-12-25
_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                       362.448
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VLY
_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       7JWS
_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
VLY  C1   C1   C  0  1  N  N  N  37.475  -15.749  16.716  -2.912  -0.293   0.067  C1   VLY   1  
VLY  N2   N1   N  0  1  N  N  N  38.679  -16.085  16.047  -1.640  -0.749   0.043  N2   VLY   2  
VLY  C3   C2   C  0  1  N  N  N  38.676  -16.853  14.843  -0.593   0.130   0.015  C3   VLY   3  
VLY  N4   N2   N  0  1  N  N  N  37.481  -17.321  14.286  -0.775   1.431   0.012  N4   VLY   4  
VLY  C5   C3   C  0  1  Y  N  N  36.281  -17.018  14.913  -2.006   1.960   0.034  C5   VLY   5  
VLY  C6   C4   C  0  1  Y  N  N  36.197  -16.231  16.144  -3.123   1.109   0.058  C6   VLY   6  
VLY  C7   C5   C  0  1  Y  N  N  34.822  -16.126  16.491  -4.270   1.929   0.078  C7   VLY   7  
VLY  C10  C6   C  0  1  N  N  N  34.402  -18.099  13.504  -1.678   4.454   0.012  C10  VLY   8  
VLY  C12  C7   C  0  1  Y  N  N  39.878  -15.584  16.585  -1.393  -2.128   0.046  C12  VLY   9  
VLY  C13  C8   C  0  1  Y  N  N  40.179  -14.250  16.303  -1.248  -2.806   1.249  C13  VLY  10  
VLY  C14  C9   C  0  1  Y  N  N  41.342  -13.676  16.795  -1.005  -4.166   1.249  C14  VLY  11  
VLY  C15  C10  C  0  1  Y  N  N  42.204  -14.434  17.579  -0.907  -4.852   0.052  C15  VLY  12  
VLY  C16  C11  C  0  1  Y  N  N  41.904  -15.769  17.865  -1.050  -4.179  -1.148  C16  VLY  13  
VLY  C17  C12  C  0  1  Y  N  N  40.734  -16.343  17.369  -1.299  -2.821  -1.154  C17  VLY  14  
VLY  C19  C13  C  0  1  N  N  R  39.905  -18.430  12.792   1.984   1.049  -0.045  C19  VLY  15  
VLY  O11  O1   O  0  1  N  N  N  37.489  -15.069  17.766  -3.853  -1.066   0.092  O11  VLY  16  
VLY  N8   N3   N  0  1  Y  N  N  34.099  -16.794  15.556  -3.885   3.174   0.068  N8   VLY  17  
VLY  N9   N4   N  0  1  Y  N  N  35.016  -17.326  14.611  -2.486   3.232   0.037  N9   VLY  18  
VLY  S18  S1   S  0  1  N  N  N  40.145  -17.220  14.069   1.052  -0.502  -0.016  S18  VLY  19  
VLY  C26  C14  C  0  1  N  N  N  39.929  -19.841  13.388   1.697   1.792  -1.351  C26  VLY  20  
VLY  C20  C15  C  0  1  Y  N  N  40.959  -18.264  11.755   3.458   0.750   0.050  C20  VLY  21  
VLY  C25  C16  C  0  1  Y  N  N  42.303  -18.475  12.075   4.199   1.252   1.104  C25  VLY  22  
VLY  C24  C17  C  0  1  Y  N  N  43.298  -18.314  11.112   5.551   0.979   1.190  C24  VLY  23  
VLY  C23  C18  C  0  1  Y  N  N  42.958  -17.947   9.811   6.163   0.204   0.223  C23  VLY  24  
VLY  C22  C19  C  0  1  Y  N  N  41.619  -17.736   9.481   5.423  -0.298  -0.831  C22  VLY  25  
VLY  C21  C20  C  0  1  Y  N  N  40.621  -17.895  10.449   4.069  -0.030  -0.914  C21  VLY  26  
VLY  H1   H1   H  0  1  N  N  N  34.422  -15.606  17.349  -5.293   1.584   0.098  H1   VLY  27  
VLY  H2   H2   H  0  1  N  N  N  33.309  -18.115  13.629  -1.500   4.751  -1.022  H2   VLY  28  
VLY  H3   H3   H  0  1  N  N  N  34.654  -17.627  12.543  -2.208   5.251   0.532  H3   VLY  29  
VLY  H4   H4   H  0  1  N  N  N  34.787  -19.129  13.518  -0.724   4.269   0.506  H4   VLY  30  
VLY  H5   H5   H  0  1  N  N  N  39.503  -13.662  15.699  -1.324  -2.271   2.184  H5   VLY  31  
VLY  H6   H6   H  0  1  N  N  N  41.576  -12.646  16.570  -0.892  -4.694   2.184  H6   VLY  32  
VLY  H7   H7   H  0  1  N  N  N  43.108  -13.990  17.968  -0.717  -5.915   0.055  H7   VLY  33  
VLY  H8   H8   H  0  1  N  N  N  42.579  -16.356  18.470  -0.972  -4.718  -2.080  H8   VLY  34  
VLY  H9   H9   H  0  1  N  N  N  40.496  -17.372  17.594  -1.416  -2.297  -2.091  H9   VLY  35  
VLY  H10  H10  H  0  1  N  N  N  38.914  -18.235  12.356   1.684   1.669   0.800  H10  VLY  36  
VLY  H11  H11  H  0  1  N  N  N  39.140  -19.931  14.149   1.997   1.172  -2.195  H11  VLY  37  
VLY  H12  H12  H  0  1  N  N  N  39.755  -20.579  12.591   0.631   2.008  -1.419  H12  VLY  38  
VLY  H13  H13  H  0  1  N  N  N  40.909  -20.026  13.852   2.259   2.726  -1.368  H13  VLY  39  
VLY  H14  H14  H  0  1  N  N  N  42.574  -18.766  13.079   3.721   1.858   1.859  H14  VLY  40  
VLY  H15  H15  H  0  1  N  N  N  44.333  -18.474  11.374   6.130   1.372   2.013  H15  VLY  41  
VLY  H16  H16  H  0  1  N  N  N  43.727  -17.827   9.062   7.220  -0.009   0.290  H16  VLY  42  
VLY  H17  H17  H  0  1  N  N  N  41.352  -17.449   8.475   5.901  -0.903  -1.587  H17  VLY  43  
VLY  H18  H18  H  0  1  N  N  N  39.586  -17.732  10.187   3.490  -0.422  -1.737  H18  VLY  44  
#   #
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
VLY  C22  C23  DOUB  Y  N   1  
VLY  C22  C21  SING  Y  N   2  
VLY  C23  C24  SING  Y  N   3  
VLY  C21  C20  DOUB  Y  N   4  
VLY  C24  C25  DOUB  Y  N   5  
VLY  C20  C25  SING  Y  N   6  
VLY  C20  C19  SING  N  N   7  
VLY  C19  C26  SING  N  N   8  
VLY  C19  S18  SING  N  N   9  
VLY  C10  N9   SING  N  N  10  
VLY  S18  C3   SING  N  N  11  
VLY  N4   C3   DOUB  N  N  12  
VLY  N4   C5   SING  N  N  13  
VLY  N9   C5   SING  Y  N  14  
VLY  N9   N8   SING  Y  N  15  
VLY  C3   N2   SING  N  N  16  
VLY  C5   C6   DOUB  Y  N  17  
VLY  N8   C7   DOUB  Y  N  18  
VLY  N2   C12  SING  N  N  19  
VLY  N2   C1   SING  N  N  20  
VLY  C6   C7   SING  Y  N  21  
VLY  C6   C1   SING  N  N  22  
VLY  C13  C12  DOUB  Y  N  23  
VLY  C13  C14  SING  Y  N  24  
VLY  C12  C17  SING  Y  N  25  
VLY  C1   O11  DOUB  N  N  26  
VLY  C14  C15  DOUB  Y  N  27  
VLY  C17  C16  DOUB  Y  N  28  
VLY  C15  C16  SING  Y  N  29  
VLY  C7   H1   SING  N  N  30  
VLY  C10  H2   SING  N  N  31  
VLY  C10  H3   SING  N  N  32  
VLY  C10  H4   SING  N  N  33  
VLY  C13  H5   SING  N  N  34  
VLY  C14  H6   SING  N  N  35  
VLY  C15  H7   SING  N  N  36  
VLY  C16  H8   SING  N  N  37  
VLY  C17  H9   SING  N  N  38  
VLY  C19  H10  SING  N  N  39  
VLY  C26  H11  SING  N  N  40  
VLY  C26  H12  SING  N  N  41  
VLY  C26  H13  SING  N  N  42  
VLY  C25  H14  SING  N  N  43  
VLY  C24  H15  SING  N  N  44  
VLY  C23  H16  SING  N  N  45  
VLY  C22  H17  SING  N  N  46  
VLY  C21  H18  SING  N  N  47  
#   #
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
VLY  SMILES            ACDLabs               12.01  "C2(=O)N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4ccccc4"  
VLY  InChI             InChI                 1.03   "InChI=1S/C20H18N4OS/c1-14(15-9-5-3-6-10-15)26-20-22-18-17(13-21-23(18)2)19(25)24(20)16-11-7-4-8-12-16/h3-14H,1-2H3/t14-/m1/s1"  
VLY  InChIKey          InChI                 1.03   JNPNRKXZLIGUCT-CQSZACIVSA-N  
VLY  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4"  
VLY  SMILES            CACTVS                3.385  "C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4"  
VLY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4"  
VLY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4"  
#   #
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
VLY  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one"  
VLY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-methyl-5-phenyl-6-[(1~{R})-1-phenylethyl]sulfanyl-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
VLY  "Create component"  2020-08-27  RCSB  
VLY  "Initial release"   2020-12-30  RCSB  
##
