data_WFV
#

_chem_comp.id                                   WFV
_chem_comp.name                                 "(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H23 F3 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-26
_chem_comp.pdbx_modified_date                   2021-04-16
_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                       484.474
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WFV
_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       7KID
_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
WFV  N1   N1   N  0  1  Y  N  N  13.655  -34.616   -2.622  -7.155   1.419   1.170  N1   WFV   1  
WFV  N3   N2   N  0  1  N  N  N  11.805  -35.574   -3.619  -6.505   3.561   0.423  N3   WFV   2  
WFV  C4   C1   C  0  1  N  N  N  18.053  -38.292   -4.862  -1.599  -1.287   0.862  C4   WFV   3  
WFV  C5   C2   C  0  1  Y  N  N  15.284  -36.652   -3.258  -4.798   0.287   0.458  C5   WFV   4  
WFV  C6   C3   C  0  1  Y  N  N  13.934  -36.752   -3.652  -5.014   1.660   0.238  C6   WFV   5  
WFV  C7   C4   C  0  1  Y  N  N  13.753  -37.971   -4.324  -3.792   2.174  -0.379  C7   WFV   6  
WFV  C8   C5   C  0  1  Y  N  N  14.959  -38.585   -4.323  -2.947   1.134  -0.492  C8   WFV   7  
WFV  C10  C6   C  0  1  Y  N  N  14.960  -34.665   -2.318  -6.910   0.134   1.358  C10  WFV   8  
WFV  C13  C7   C  0  1  N  N  S  19.993  -40.217   -5.472   0.685  -2.060   0.167  C13  WFV   9  
WFV  C15  C8   C  0  1  Y  N  N  20.463  -41.107   -7.827   2.488  -0.581   1.009  C15  WFV  10  
WFV  C17  C9   C  0  1  Y  N  N  22.441  -41.872   -8.944   4.765  -0.933   1.673  C17  WFV  11  
WFV  C20  C10  C  0  1  Y  N  N  19.747  -42.134   -8.420   2.851   0.392   0.127  C20  WFV  12  
WFV  C21  C11  C  0  1  Y  N  N  20.262  -45.094  -10.437   5.856   2.011  -1.019  C21  WFV  13  
WFV  C22  C12  C  0  1  Y  N  N  21.661  -45.022  -10.697   6.863   1.378  -0.272  C22  WFV  14  
WFV  F2   F1   F  0  1  N  N  N  23.797  -41.857   -9.055   5.677  -1.581   2.429  F2   WFV  15  
WFV  C16  C13  C  0  1  Y  N  N  21.858  -41.079   -7.986   3.440  -1.241   1.782  C16  WFV  16  
WFV  C18  C14  C  0  1  Y  N  N  21.768  -42.996   -9.467   5.174   0.062   0.768  C18  WFV  17  
WFV  C23  C15  C  0  1  Y  N  N  22.408  -43.996  -10.235   6.533   0.404   0.623  C23  WFV  18  
WFV  F1   F2   F  0  1  N  N  N  22.239  -46.016  -11.410   8.155   1.735  -0.440  F1   WFV  19  
WFV  N5   N3   N  0  1  N  N  N  19.535  -46.112  -10.910   6.205   3.000  -1.926  N5   WFV  20  
WFV  N4   N4   N  0  1  Y  N  N  19.639  -44.143   -9.711   4.588   1.686  -0.877  N4   WFV  21  
WFV  C19  C16  C  0  1  Y  N  N  20.386  -43.107   -9.223   4.206   0.738  -0.014  C19  WFV  22  
WFV  C14  C17  C  0  1  N  N  N  19.771  -40.058   -6.987   1.033  -0.944   1.154  C14  WFV  23  
WFV  C12  C18  C  0  1  N  N  N  19.452  -41.515   -4.907   0.771  -1.541  -1.289  C12  WFV  24  
WFV  C11  C19  C  0  1  N  N  N  19.403  -41.278   -3.409  -0.148  -2.523  -2.057  C11  WFV  25  
WFV  C1   C20  C  0  1  N  N  R  19.034  -39.797   -3.215  -1.320  -2.782  -1.088  C1   WFV  26  
WFV  O1   O1   O  0  1  N  N  N  19.911  -39.272   -2.215  -1.809  -4.119  -1.209  O1   WFV  27  
WFV  C    C21  C  0  1  N  N  R  19.350  -39.120   -4.591  -0.788  -2.487   0.332  C    WFV  28  
WFV  C3   C22  C  0  1  N  N  R  17.324  -38.143   -3.535  -2.915  -1.326   0.048  C3   WFV  29  
WFV  C2   C23  C  0  1  N  N  S  17.555  -39.507   -2.898  -2.432  -1.750  -1.362  C2   WFV  30  
WFV  O    O2   O  0  1  N  N  N  17.218  -39.520   -1.517  -3.501  -2.349  -2.097  O    WFV  31  
WFV  N    N5   N  0  1  Y  N  N  15.901  -37.804   -3.689  -3.540  -0.002   0.006  N    WFV  32  
WFV  F    F3   F  0  1  N  N  N  12.625  -38.439   -4.890  -3.557   3.448  -0.762  F    WFV  33  
WFV  N2   N6   N  0  1  Y  N  N  15.848  -35.631   -2.590  -5.771  -0.430   1.018  N2   WFV  34  
WFV  C9   C24  C  0  1  Y  N  N  13.102  -35.654   -3.299  -6.245   2.216   0.618  C9   WFV  35  
WFV  H1   H1   H  0  1  N  N  N  11.432  -34.708   -3.286  -5.833   4.131   0.019  H1   WFV  36  
WFV  H2   H2   H  0  1  N  N  N  11.703  -35.620   -4.613  -7.360   3.933   0.690  H2   WFV  37  
WFV  H3   H3   H  0  1  N  N  N  18.316  -37.301   -5.260  -1.805  -1.406   1.926  H3   WFV  38  
WFV  H4   H4   H  0  1  N  N  N  17.414  -38.820   -5.585  -1.064  -0.355   0.679  H4   WFV  39  
WFV  H5   H5   H  0  1  N  N  N  15.156  -39.553   -4.759  -1.953   1.184  -0.911  H5   WFV  40  
WFV  H6   H6   H  0  1  N  N  N  15.347  -33.811   -1.782  -7.676  -0.478   1.810  H6   WFV  41  
WFV  H7   H7   H  0  1  N  N  N  21.078  -40.195   -5.290   1.347  -2.914   0.307  H7   WFV  42  
WFV  H8   H8   H  0  1  N  N  N  18.680  -42.193   -8.266   2.099   0.896  -0.461  H8   WFV  43  
WFV  H9   H9   H  0  1  N  N  N  22.466  -40.441   -7.362   3.125  -2.005   2.477  H9   WFV  44  
WFV  H10  H10  H  0  1  N  N  N  23.466  -43.941  -10.446   7.295  -0.094   1.206  H10  WFV  45  
WFV  H11  H11  H  0  1  N  N  N  18.581  -45.999  -10.632   5.518   3.444  -2.448  H11  WFV  46  
WFV  H12  H12  H  0  1  N  N  N  19.591  -46.126  -11.908   7.136   3.248  -2.040  H12  WFV  47  
WFV  H13  H13  H  0  1  N  N  N  20.148  -39.070   -7.289   0.417  -0.069   0.946  H13  WFV  48  
WFV  H14  H14  H  0  1  N  N  N  18.691  -40.115   -7.185   0.844  -1.287   2.171  H14  WFV  49  
WFV  H15  H15  H  0  1  N  N  N  18.447  -41.723   -5.302   0.392  -0.522  -1.359  H15  WFV  50  
WFV  H16  H16  H  0  1  N  N  N  20.121  -42.354   -5.147   1.795  -1.600  -1.661  H16  WFV  51  
WFV  H17  H17  H  0  1  N  N  N  18.642  -41.923   -2.946  -0.509  -2.066  -2.978  H17  WFV  52  
WFV  H18  H18  H  0  1  N  N  N  20.384  -41.488   -2.958   0.380  -3.451  -2.273  H18  WFV  53  
WFV  H19  H19  H  0  1  N  N  N  19.721  -39.682   -1.379  -2.152  -4.335  -2.087  H19  WFV  54  
WFV  H20  H20  H  0  1  N  N  N  20.143  -38.384   -4.391  -0.880  -3.351   0.990  H20  WFV  55  
WFV  H21  H21  H  0  1  N  N  N  17.828  -37.374   -2.931  -3.602  -2.066   0.459  H21  WFV  56  
WFV  H22  H22  H  0  1  N  N  N  16.941  -40.246   -3.434  -2.031  -0.891  -1.901  H22  WFV  57  
WFV  H23  H23  H  0  1  N  N  N  17.376  -40.386   -1.160  -4.228  -1.744  -2.297  H23  WFV  58  
#   #
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
WFV  F1   C22  SING  N  N   1  
WFV  N5   C21  SING  N  N   2  
WFV  C22  C21  DOUB  Y  N   3  
WFV  C22  C23  SING  Y  N   4  
WFV  C21  N4   SING  Y  N   5  
WFV  C23  C18  DOUB  Y  N   6  
WFV  N4   C19  DOUB  Y  N   7  
WFV  C18  C19  SING  Y  N   8  
WFV  C18  C17  SING  Y  N   9  
WFV  C19  C20  SING  Y  N  10  
WFV  F2   C17  SING  N  N  11  
WFV  C17  C16  DOUB  Y  N  12  
WFV  C20  C15  DOUB  Y  N  13  
WFV  C16  C15  SING  Y  N  14  
WFV  C15  C14  SING  N  N  15  
WFV  C14  C13  SING  N  N  16  
WFV  C13  C12  SING  N  N  17  
WFV  C13  C    SING  N  N  18  
WFV  C12  C11  SING  N  N  19  
WFV  F    C7   SING  N  N  20  
WFV  C4   C    SING  N  N  21  
WFV  C4   C3   SING  N  N  22  
WFV  C    C1   SING  N  N  23  
WFV  C7   C8   DOUB  Y  N  24  
WFV  C7   C6   SING  Y  N  25  
WFV  C8   N    SING  Y  N  26  
WFV  N    C3   SING  N  N  27  
WFV  N    C5   SING  Y  N  28  
WFV  C6   C9   DOUB  Y  N  29  
WFV  C6   C5   SING  Y  N  30  
WFV  N3   C9   SING  N  N  31  
WFV  C3   C2   SING  N  N  32  
WFV  C11  C1   SING  N  N  33  
WFV  C9   N1   SING  Y  N  34  
WFV  C5   N2   DOUB  Y  N  35  
WFV  C1   C2   SING  N  N  36  
WFV  C1   O1   SING  N  N  37  
WFV  C2   O    SING  N  N  38  
WFV  N1   C10  DOUB  Y  N  39  
WFV  N2   C10  SING  Y  N  40  
WFV  N3   H1   SING  N  N  41  
WFV  N3   H2   SING  N  N  42  
WFV  C4   H3   SING  N  N  43  
WFV  C4   H4   SING  N  N  44  
WFV  C8   H5   SING  N  N  45  
WFV  C10  H6   SING  N  N  46  
WFV  C13  H7   SING  N  N  47  
WFV  C20  H8   SING  N  N  48  
WFV  C16  H9   SING  N  N  49  
WFV  C23  H10  SING  N  N  50  
WFV  N5   H11  SING  N  N  51  
WFV  N5   H12  SING  N  N  52  
WFV  C14  H13  SING  N  N  53  
WFV  C14  H14  SING  N  N  54  
WFV  C12  H15  SING  N  N  55  
WFV  C12  H16  SING  N  N  56  
WFV  C11  H17  SING  N  N  57  
WFV  C11  H18  SING  N  N  58  
WFV  O1   H19  SING  N  N  59  
WFV  C    H20  SING  N  N  60  
WFV  C3   H21  SING  N  N  61  
WFV  C2   H22  SING  N  N  62  
WFV  O    H23  SING  N  N  63  
#   #
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
WFV  SMILES            ACDLabs               12.01  "n1cnc2c(c1N)c(cn2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(n6)N)F)F"  
WFV  InChI             InChI                 1.03   "InChI=1S/C24H23F3N6O2/c25-14-4-10(5-17-12(14)6-15(26)21(28)32-17)3-11-1-2-24(35)13(11)7-18(20(24)34)33-8-16(27)19-22(29)30-9-31-23(19)33/h4-6,8-9,11,13,18,20,34-35H,1-3,7H2,(H2,28,32)(H2,29,30,31)/t11-,13+,18+,20-,24+/m0/s1"  
WFV  InChIKey          InChI                 1.03   WPRNOFYKKDCQPH-KFDHBNDTSA-N  
WFV  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F"  
WFV  SMILES            CACTVS                3.385  "Nc1nc2cc(C[CH]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F"  
WFV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c6c5ncnc6N)F)O"  
WFV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3CC(C4O)n5cc(c6c5ncnc6N)F)O"  
#   #
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
WFV  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol"  
WFV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{S},2~{R},3~{a}~{R},4~{S},6~{a}~{R})-4-[[2-azanyl-3,5-bis(fluoranyl)quinolin-7-yl]methyl]-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3~{a},4,5,6-hexahydro-1~{H}-pentalene-1,6~{a}-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WFV  "Create component"  2020-10-26  RCSB  
WFV  "Initial release"   2021-04-21  RCSB  
##
