data_FFG
#

_chem_comp.id                                   FFG
_chem_comp.name                                 "(R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H28 F3 N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-12-04
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       615.605
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FFG
_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       3FFG
_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
FFG  C13   C13   C  0  1  Y  N  N  36.614  33.262  19.782  -3.930  -1.698  -0.444  C13   FFG   1  
FFG  C18   C18   C  0  1  Y  N  N  36.767  27.752  14.293   3.755  -0.220  -0.802  C18   FFG   2  
FFG  C17   C17   C  0  1  Y  N  N  36.841  34.382  22.152  -6.397  -2.066  -0.432  C17   FFG   3  
FFG  C16   C16   C  0  1  Y  N  N  33.532  28.733  15.292   1.528   2.539  -0.342  C16   FFG   4  
FFG  C15   C15   C  0  1  Y  N  N  38.659  28.294  12.747   5.520  -1.752  -0.232  C15   FFG   5  
FFG  C19   C19   C  0  1  Y  N  N  35.404  31.406  17.921  -1.722  -0.042  -0.683  C19   FFG   6  
FFG  C20   C20   C  0  1  Y  N  N  34.907  28.790  15.480   1.753   1.183  -0.563  C20   FFG   7  
FFG  C21   C21   C  0  1  Y  N  N  33.285  27.851  14.215   2.757   3.160  -0.264  C21   FFG   8  
FFG  C22   C22   C  0  1  N  N  N  39.068  29.004  11.530   6.709  -2.094   0.580  C22   FFG   9  
FFG  C23   C23   C  0  1  N  N  N  35.564  29.585  16.427   0.627   0.248  -0.706  C23   FFG  10  
FFG  C24   C24   C  0  1  N  N  N  38.978  30.166   9.749   8.441  -3.207   1.388  C24   FFG  11  
FFG  C11   C11   C  0  1  Y  N  N  35.375  32.840  17.621  -2.658  -0.102  -1.708  C11   FFG  12  
FFG  C12   C12   C  0  1  Y  N  N  37.266  28.425  13.124   4.867  -0.535  -0.038  C12   FFG  13  
FFG  C27   C27   C  0  1  N  N  N  33.407  30.787  16.621  -0.821   2.217  -1.029  C27   FFG  14  
FFG  C1    C1    C  0  1  Y  N  N  38.991  36.016  21.235  -6.036  -4.776   0.029  C1    FFG  15  
FFG  C2    C2    C  0  1  Y  N  N  38.564  36.166  22.618  -7.311  -4.252  -0.085  C2    FFG  16  
FFG  C3    C3    C  0  1  Y  N  N  39.080  26.801  14.721   3.940  -2.323  -1.952  C3    FFG  17  
FFG  C4    C4    C  0  1  Y  N  N  38.373  35.078  20.308  -4.935  -3.951  -0.087  C4    FFG  18  
FFG  C5    C5    C  0  1  Y  N  N  36.635  31.822  20.071  -2.990  -1.635   0.584  C5    FFG  19  
FFG  C6    C6    C  0  1  Y  N  N  35.980  33.768  18.553  -3.757  -0.925  -1.591  C6    FFG  20  
FFG  C7    C7    C  0  1  Y  N  N  39.591  27.479  13.541   5.049  -2.645  -1.195  C7    FFG  21  
FFG  C8    C8    C  0  1  Y  N  N  37.475  35.336  23.079  -7.490  -2.899  -0.315  C8    FFG  22  
FFG  C9    C9    C  0  1  Y  N  N  37.673  26.941  15.088   3.293  -1.117  -1.759  C9    FFG  23  
FFG  C10   C10   C  0  1  Y  N  N  36.028  30.886  19.139  -1.892  -0.811   0.463  C10   FFG  24  
FFG  C14   C14   C  0  1  Y  N  N  37.261  34.226  20.758  -5.110  -2.589  -0.318  C14   FFG  25  
FFG  C25   C25   C  0  1  N  N  N  32.627  29.541  16.196   0.133   3.093  -0.216  C25   FFG  26  
FFG  C26   C26   C  0  1  N  N  N  32.277  34.302  22.997  -7.480   1.175   2.376  C26   FFG  27  
FFG  C28   C28   C  0  1  N  N  N  33.387  33.527  23.668  -7.312  -0.148   1.588  C28   FFG  28  
FFG  C29   C29   C  0  1  N  N  N  34.058  35.329  22.125  -6.333   1.612   0.287  C29   FFG  29  
FFG  C30   C30   C  0  1  N  N  R  32.710  34.807  21.628  -7.376   2.229   1.242  C30   FFG  30  
FFG  C31   C31   C  0  1  N  N  N  35.707  33.539  22.729  -6.593  -0.594  -0.689  C31   FFG  31  
FFG  C32   C32   C  0  1  N  N  N  31.973  27.532  13.576   2.985   4.633  -0.038  C32   FFG  32  
FFG  N33   N33   N  0  1  Y  N  N  34.461  27.389  13.788   3.697   2.253  -0.421  N33   FFG  33  
FFG  N34   N34   N  0  1  N  N  N  40.286  28.996  10.984   7.240  -1.345   1.505  N34   FFG  34  
FFG  N35   N35   N  0  1  Y  N  N  35.442  27.958  14.544   3.092   0.998  -0.607  N35   FFG  35  
FFG  N36   N36   N  0  1  N  N  N  38.245  29.770  10.773   7.438  -3.264   0.489  N36   FFG  36  
FFG  N37   N37   N  0  1  N  N  N  40.226  29.687   9.943   8.344  -2.027   2.034  N37   FFG  37  
FFG  N38   N38   N  0  1  N  N  N  34.829  30.573  17.001  -0.608   0.793  -0.803  N38   FFG  38  
FFG  N39   N39   N  0  1  N  N  N  34.521  34.317  23.117  -6.314   0.159   0.541  N39   FFG  39  
FFG  O40   O40   O  0  1  N  N  N  36.751  29.406  16.707   0.797  -0.956  -0.735  O40   FFG  40  
FFG  O41   O41   O  0  1  N  N  N  38.581  30.841   8.798   9.281  -4.067   1.583  O41   FFG  41  
FFG  O42   O42   O  0  1  N  N  N  31.898  35.907  21.198  -6.913   3.480   1.756  O42   FFG  42  
FFG  F43   F43   F  0  1  N  N  N  31.054  27.486  14.503   3.077   4.884   1.335  F43   FFG  43  
FFG  F44   F44   F  0  1  N  N  N  31.757  28.483  12.676   4.174   5.022  -0.664  F44   FFG  44  
FFG  F45   F45   F  0  1  N  N  N  32.094  26.388  12.940   1.916   5.358  -0.575  F45   FFG  45  
FFG  H11   H11   H  0  1  N  N  N  34.908  33.200  16.716  -2.524   0.496  -2.597  H11   FFG  46  
FFG  H12   H12   H  0  1  N  N  N  36.601  29.030  12.526   5.228   0.160   0.706  H12   FFG  47  
FFG  H27   H27   H  0  1  N  N  N  33.397  31.485  15.771  -1.846   2.467  -0.758  H27   FFG  48  
FFG  H27A  H27A  H  0  0  N  N  N  32.908  31.157  17.529  -0.678   2.430  -2.089  H27A  FFG  49  
FFG  H1    H1    H  0  1  N  N  N  39.805  36.630  20.879  -5.902  -5.832   0.209  H1    FFG  50  
FFG  H2    H2    H  0  1  N  N  N  39.045  36.874  23.277  -8.169  -4.900   0.006  H2    FFG  51  
FFG  H3    H3    H  0  1  N  N  N  39.739  26.195  15.325   3.577  -3.016  -2.696  H3    FFG  52  
FFG  H4    H4    H  0  1  N  N  N  38.731  35.008  19.291  -3.940  -4.362   0.003  H4    FFG  53  
FFG  H5    H5    H  0  1  N  N  N  37.101  31.459  20.975  -3.122  -2.233   1.474  H5    FFG  54  
FFG  H6    H6    H  0  1  N  N  N  35.966  34.828  18.348  -4.484  -0.972  -2.389  H6    FFG  55  
FFG  H7    H7    H  0  1  N  N  N  40.628  27.387  13.255   5.552  -3.588  -1.348  H7    FFG  56  
FFG  H8    H8    H  0  1  N  N  N  37.127  35.414  24.098  -8.488  -2.495  -0.404  H8    FFG  57  
FFG  H9    H9    H  0  1  N  N  N  37.300  26.433  15.965   2.426  -0.870  -2.354  H9    FFG  58  
FFG  H10   H10   H  0  1  N  N  N  36.037  29.825  19.342  -1.163  -0.763   1.258  H10   FFG  59  
FFG  H25   H25   H  0  1  N  N  N  31.712  29.830  15.658  -0.169   3.088   0.831  H25   FFG  60  
FFG  H25A  H25A  H  0  0  N  N  N  32.327  28.951  17.075   0.109   4.113  -0.600  H25A  FFG  61  
FFG  H26   H26   H  0  1  N  N  N  31.405  33.643  22.875  -8.454   1.219   2.862  H26   FFG  62  
FFG  H26A  H26A  H  0  0  N  N  N  32.026  35.169  23.626  -6.676   1.302   3.101  H26A  FFG  63  
FFG  H28   H28   H  0  1  N  N  N  33.333  33.534  24.767  -6.942  -0.936   2.245  H28   FFG  64  
FFG  H28A  H28A  H  0  0  N  N  N  33.409  32.444  23.478  -8.258  -0.444   1.136  H28A  FFG  65  
FFG  H29   H29   H  0  1  N  N  N  34.774  35.424  21.295  -6.619   1.804  -0.748  H29   FFG  66  
FFG  H29A  H29A  H  0  0  N  N  N  33.972  36.332  22.569  -5.350   2.036   0.487  H29A  FFG  67  
FFG  H30   H30   H  0  1  N  N  N  32.682  34.099  20.786  -8.336   2.350   0.739  H30   FFG  68  
FFG  H31   H31   H  0  1  N  N  N  35.400  32.812  21.963  -5.914  -0.268  -1.477  H31   FFG  69  
FFG  H31A  H31A  H  0  0  N  N  N  36.093  33.065  23.644  -7.622  -0.414  -1.000  H31A  FFG  70  
FFG  HN36  HN36  H  0  0  N  N  N  37.286  29.989  10.952   7.258  -4.000  -0.117  HN36  FFG  71  
FFG  HN37  HN37  H  0  0  N  N  N  41.000  29.862   9.335   8.932  -1.709   2.737  HN37  FFG  72  
FFG  HO42  HO42  H  0  0  N  N  N  31.718  36.476  21.937  -7.497   3.873   2.419  HO42  FFG  73  
#   #
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
FFG  C13  C5    DOUB  Y  N   1  
FFG  C13  C6    SING  Y  N   2  
FFG  C13  C14   SING  Y  N   3  
FFG  C18  C12   DOUB  Y  N   4  
FFG  C18  C9    SING  Y  N   5  
FFG  C18  N35   SING  Y  N   6  
FFG  C17  C8    DOUB  Y  N   7  
FFG  C17  C14   SING  Y  N   8  
FFG  C17  C31   SING  N  N   9  
FFG  C16  C20   DOUB  Y  N  10  
FFG  C16  C21   SING  Y  N  11  
FFG  C16  C25   SING  N  N  12  
FFG  C15  C22   SING  N  N  13  
FFG  C15  C12   SING  Y  N  14  
FFG  C15  C7    DOUB  Y  N  15  
FFG  C19  C11   SING  Y  N  16  
FFG  C19  C10   DOUB  Y  N  17  
FFG  C19  N38   SING  N  N  18  
FFG  C20  C23   SING  N  N  19  
FFG  C20  N35   SING  Y  N  20  
FFG  C21  C32   SING  N  N  21  
FFG  C21  N33   DOUB  Y  N  22  
FFG  C22  N34   DOUB  N  N  23  
FFG  C22  N36   SING  N  N  24  
FFG  C23  N38   SING  N  N  25  
FFG  C23  O40   DOUB  N  N  26  
FFG  C24  N36   SING  N  N  27  
FFG  C24  N37   SING  N  N  28  
FFG  C24  O41   DOUB  N  N  29  
FFG  C11  C6    DOUB  Y  N  30  
FFG  C27  C25   SING  N  N  31  
FFG  C27  N38   SING  N  N  32  
FFG  C1   C2    DOUB  Y  N  33  
FFG  C1   C4    SING  Y  N  34  
FFG  C2   C8    SING  Y  N  35  
FFG  C3   C7    SING  Y  N  36  
FFG  C3   C9    DOUB  Y  N  37  
FFG  C4   C14   DOUB  Y  N  38  
FFG  C5   C10   SING  Y  N  39  
FFG  C26  C28   SING  N  N  40  
FFG  C26  C30   SING  N  N  41  
FFG  C28  N39   SING  N  N  42  
FFG  C29  C30   SING  N  N  43  
FFG  C29  N39   SING  N  N  44  
FFG  C30  O42   SING  N  N  45  
FFG  C31  N39   SING  N  N  46  
FFG  C32  F43   SING  N  N  47  
FFG  C32  F44   SING  N  N  48  
FFG  C32  F45   SING  N  N  49  
FFG  N33  N35   SING  Y  N  50  
FFG  N34  N37   SING  N  N  51  
FFG  C11  H11   SING  N  N  52  
FFG  C12  H12   SING  N  N  53  
FFG  C27  H27   SING  N  N  54  
FFG  C27  H27A  SING  N  N  55  
FFG  C1   H1    SING  N  N  56  
FFG  C2   H2    SING  N  N  57  
FFG  C3   H3    SING  N  N  58  
FFG  C4   H4    SING  N  N  59  
FFG  C5   H5    SING  N  N  60  
FFG  C6   H6    SING  N  N  61  
FFG  C7   H7    SING  N  N  62  
FFG  C8   H8    SING  N  N  63  
FFG  C9   H9    SING  N  N  64  
FFG  C10  H10   SING  N  N  65  
FFG  C25  H25   SING  N  N  66  
FFG  C25  H25A  SING  N  N  67  
FFG  C26  H26   SING  N  N  68  
FFG  C26  H26A  SING  N  N  69  
FFG  C28  H28   SING  N  N  70  
FFG  C28  H28A  SING  N  N  71  
FFG  C29  H29   SING  N  N  72  
FFG  C29  H29A  SING  N  N  73  
FFG  C30  H30   SING  N  N  74  
FFG  C31  H31   SING  N  N  75  
FFG  C31  H31A  SING  N  N  76  
FFG  N36  HN36  SING  N  N  77  
FFG  N37  HN37  SING  N  N  78  
FFG  O42  HO42  SING  N  N  79  
#   #
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
FFG  SMILES            ACDLabs               10.04  "O=C1NC(=NN1)c2cc(ccc2)n7nc(c6c7C(=O)N(c5ccc(c3ccccc3CN4CCC(O)C4)cc5)CC6)C(F)(F)F"  
FFG  SMILES_CANONICAL  CACTVS                3.341  "O[C@@H]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F"  
FFG  SMILES            CACTVS                3.341  "O[CH]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F"  
FFG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O"  
FFG  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O"  
FFG  InChI             InChI                 1.03   "InChI=1S/C32H28F3N7O3/c33-32(34,35)28-26-13-15-41(30(44)27(26)42(39-28)23-6-3-5-20(16-23)29-36-31(45)38-37-29)22-10-8-19(9-11-22)25-7-2-1-4-21(25)17-40-14-12-24(43)18-40/h1-11,16,24,43H,12-15,17-18H2,(H2,36,37,38,45)/t24-/m1/s1"  
FFG  InChIKey          InChI                 1.03   YBWAYLVOTDFQQI-XMMPIXPASA-N  
#   #
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
FFG  "SYSTEMATIC NAME"  ACDLabs               10.04  "6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one"  
FFG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "6-[4-[2-[[(1S,3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-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
FFG  "Create component"      2008-12-04  RCSB  
FFG  "Modify aromatic_flag"  2011-06-04  RCSB  
FFG  "Modify descriptor"     2011-06-04  RCSB  
FFG  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FFG
_pdbx_chem_comp_synonyms.name        "6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
