data_VBG
#

_chem_comp.id                                   VBG
_chem_comp.name                                 "2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H30 F8 N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-22
_chem_comp.pdbx_modified_date                   2020-08-07
_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                       758.678
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VBG
_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       7JH2
_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
VBG  O1   O1   O  0  1  N  N  N  115.980  31.175  -2.319  10.580  -1.976  -1.607  O1   VBG   1  
VBG  O2   O2   O  0  1  N  N  N  125.879  29.626  -6.592   1.553   2.486   2.571  O2   VBG   2  
VBG  O3   O3   O  0  1  N  N  N  123.906  29.278  -5.143   3.392   2.986   0.993  O3   VBG   3  
VBG  O4   O4   O  0  1  N  N  N  130.398  35.398  -4.986  -4.106  -0.911  -0.194  O4   VBG   4  
VBG  C1   C1   C  0  1  Y  N  N  128.618  33.792  -5.667  -1.976  -0.747   0.894  C1   VBG   5  
VBG  C2   C2   C  0  1  Y  N  N  127.857  33.831  -4.503  -1.575  -0.033  -0.221  C2   VBG   6  
VBG  C3   C3   C  0  1  Y  N  N  126.588  33.285  -4.464  -0.281   0.443  -0.308  C3   VBG   7  
VBG  C4   C4   C  0  1  Y  N  N  126.035  32.673  -5.582   0.614   0.206   0.719  C4   VBG   8  
VBG  C5   C5   C  0  1  Y  N  N  126.761  32.717  -6.763   0.214  -0.508   1.833  C5   VBG   9  
VBG  C6   C6   C  0  1  N  N  R  124.759  31.844  -5.481   2.026   0.724   0.623  C6   VBG  10  
VBG  F7   F1   F  0  1  N  N  N  132.037  38.145  -5.700  -5.664  -3.152  -2.185  F7   VBG  11  
VBG  C28  C7   C  0  1  Y  N  N  131.301  38.434  -4.597  -6.178  -1.931  -2.446  C28  VBG  12  
VBG  C29  C8   C  0  1  Y  N  N  131.784  39.372  -3.718  -6.761  -1.673  -3.677  C29  VBG  13  
VBG  C30  C9   C  0  1  Y  N  N  131.108  39.562  -2.525  -7.289  -0.425  -3.951  C30  VBG  14  
VBG  C31  C10  C  0  1  Y  N  N  129.950  38.856  -2.258  -7.240   0.573  -3.000  C31  VBG  15  
VBG  C32  C11  C  0  1  Y  N  N  129.442  37.957  -3.195  -6.654   0.322  -1.758  C32  VBG  16  
VBG  C33  C12  C  0  1  N  N  N  128.126  37.414  -2.986  -6.600   1.355  -0.767  C33  VBG  17  
VBG  N3   N1   N  0  1  N  N  N  127.072  37.023  -2.794  -6.557   2.174   0.020  N3   VBG  18  
VBG  C27  C13  C  0  1  Y  N  N  130.144  37.703  -4.387  -6.127  -0.941  -1.483  C27  VBG  19  
VBG  C26  C14  C  0  1  N  N  N  129.710  36.612  -5.343  -5.500  -1.223  -0.142  C26  VBG  20  
VBG  C23  C15  C  0  1  N  N  N  130.134  34.139  -5.645  -3.387  -1.266   0.989  C23  VBG  21  
VBG  C24  C16  C  0  1  N  N  N  130.962  33.085  -4.870  -4.076  -0.650   2.209  C24  VBG  22  
VBG  F3   F2   F  0  1  N  N  N  132.260  33.372  -4.886  -5.384  -1.137   2.301  F3   VBG  23  
VBG  F2   F3   F  0  1  N  N  N  130.820  31.866  -5.389  -3.368  -0.991   3.366  F2   VBG  24  
VBG  F1   F4   F  0  1  N  N  N  130.598  33.011  -3.591  -4.105   0.743   2.073  F1   VBG  25  
VBG  C25  C17  C  0  1  N  N  N  130.762  34.291  -7.057  -3.362  -2.789   1.133  C25  VBG  26  
VBG  F6   F5   F  0  1  N  N  N  130.893  33.113  -7.669  -4.660  -3.257   1.364  F6   VBG  27  
VBG  F5   F6   F  0  1  N  N  N  130.037  35.073  -7.852  -2.862  -3.360  -0.042  F5   VBG  28  
VBG  F4   F7   F  0  1  N  N  N  131.977  34.827  -7.002  -2.541  -3.142   2.210  F4   VBG  29  
VBG  C    C18  C  0  1  Y  N  N  128.028  33.262  -6.806  -1.079  -0.989   1.918  C    VBG  30  
VBG  S    S1   S  0  1  N  N  N  125.136  29.975  -5.412   2.120   2.417   1.270  S    VBG  31  
VBG  C17  C19  C  0  1  Y  N  N  126.203  29.791  -4.023   1.005   3.335   0.261  C17  VBG  32  
VBG  C22  C20  C  0  1  Y  N  N  127.556  30.015  -4.189   1.456   3.933  -0.901  C22  VBG  33  
VBG  C21  C21  C  0  1  Y  N  N  128.350  30.227  -3.081   0.582   4.653  -1.693  C21  VBG  34  
VBG  C20  C22  C  0  1  Y  N  N  127.773  30.153  -1.846  -0.746   4.777  -1.322  C20  VBG  35  
VBG  F    F8   F  0  1  N  N  N  128.536  30.466  -0.764  -1.601   5.480  -2.096  F    VBG  36  
VBG  C19  C23  C  0  1  Y  N  N  126.458  29.827  -1.653  -1.197   4.177  -0.159  C19  VBG  37  
VBG  C18  C24  C  0  1  Y  N  N  125.658  29.643  -2.763  -0.323   3.453   0.629  C18  VBG  38  
VBG  C9   C25  C  0  1  N  N  N  123.799  32.128  -6.666   2.515   0.681  -0.839  C9   VBG  39  
VBG  C8   C26  C  0  1  N  N  N  122.383  32.216  -6.131   3.733  -0.267  -0.824  C8   VBG  40  
VBG  N    N2   N  0  1  N  N  N  122.535  31.952  -4.705   4.224  -0.223   0.573  N    VBG  41  
VBG  C7   C27  C  0  1  N  N  N  123.869  32.371  -4.311   2.991  -0.200   1.396  C7   VBG  42  
VBG  C10  C28  C  0  1  N  N  N  121.661  31.384  -3.826   5.502  -0.206   1.000  C10  VBG  43  
VBG  O    O5   O  0  1  N  N  N  122.054  31.037  -2.727   5.749   0.009   2.171  O    VBG  44  
VBG  N1   N3   N  0  1  N  N  N  120.371  31.124  -4.283   6.507  -0.428   0.130  N1   VBG  45  
VBG  C14  C29  C  0  1  N  N  N  119.562  30.166  -3.514   7.902  -0.183   0.520  C14  VBG  46  
VBG  C13  C30  C  0  1  N  N  N  118.700  30.908  -2.503   8.708  -1.467   0.287  C13  VBG  47  
VBG  N2   N4   N  0  1  N  N  N  117.902  31.946  -3.176   8.428  -1.958  -1.070  N2   VBG  48  
VBG  C15  C31  C  0  1  N  N  N  116.544  31.952  -3.064   9.432  -2.181  -1.940  C15  VBG  49  
VBG  C16  C32  C  0  1  N  N  N  115.768  32.969  -3.842   9.129  -2.684  -3.328  C16  VBG  50  
VBG  C12  C33  C  0  1  N  N  N  118.729  32.888  -3.947   7.032  -2.203  -1.460  C12  VBG  51  
VBG  C11  C34  C  0  1  N  N  N  119.546  32.131  -4.965   6.227  -0.924  -1.225  C11  VBG  52  
VBG  H1   H1   H  0  1  N  N  N  128.264  34.295  -3.617  -2.274   0.152  -1.023  H1   VBG  53  
VBG  H2   H2   H  0  1  N  N  N  126.017  33.335  -3.549   0.032   1.000  -1.179  H2   VBG  54  
VBG  H3   H3   H  0  1  N  N  N  126.326  32.317  -7.667   0.913  -0.694   2.635  H3   VBG  55  
VBG  H4   H4   H  0  1  N  N  N  132.668  39.947  -3.951  -6.802  -2.451  -4.425  H4   VBG  56  
VBG  H5   H5   H  0  1  N  N  N  131.487  40.266  -1.799  -7.741  -0.231  -4.912  H5   VBG  57  
VBG  H6   H6   H  0  1  N  N  N  129.436  39.001  -1.319  -7.653   1.548  -3.216  H6   VBG  58  
VBG  H7   H7   H  0  1  N  N  N  129.968  36.896  -6.374  -5.627  -2.277   0.104  H7   VBG  59  
VBG  H8   H8   H  0  1  N  N  N  128.623  36.460  -5.266  -5.981  -0.611   0.620  H8   VBG  60  
VBG  H9   H9   H  0  1  N  N  N  128.569  33.276  -7.741  -1.392  -1.546   2.789  H9   VBG  61  
VBG  H10  H10  H  0  1  N  N  N  127.989  30.024  -5.178   2.493   3.837  -1.190  H10  VBG  62  
VBG  H11  H11  H  0  1  N  N  N  129.402  30.446  -3.188   0.936   5.121  -2.600  H11  VBG  63  
VBG  H12  H12  H  0  1  N  N  N  126.056  29.716  -0.657  -2.233   4.273   0.132  H12  VBG  64  
VBG  H13  H13  H  0  1  N  N  N  124.616  29.386  -2.647  -0.676   2.982   1.535  H13  VBG  65  
VBG  H14  H14  H  0  1  N  N  N  123.867  31.313  -7.402   1.734   0.285  -1.489  H14  VBG  66  
VBG  H15  H15  H  0  1  N  N  N  124.074  33.079  -7.146   2.814   1.676  -1.169  H15  VBG  67  
VBG  H16  H16  H  0  1  N  N  N  121.961  33.217  -6.302   3.430  -1.280  -1.088  H16  VBG  68  
VBG  H17  H17  H  0  1  N  N  N  121.738  31.461  -6.603   4.502   0.091  -1.509  H17  VBG  69  
VBG  H18  H18  H  0  1  N  N  N  124.161  31.914  -3.354   3.199   0.210   2.385  H18  VBG  70  
VBG  H19  H19  H  0  1  N  N  N  123.932  33.466  -4.228   2.571  -1.203   1.480  H19  VBG  71  
VBG  H20  H20  H  0  1  N  N  N  118.914  29.602  -4.201   8.316   0.623  -0.086  H20  VBG  72  
VBG  H21  H21  H  0  1  N  N  N  120.228  29.470  -2.984   7.945   0.089   1.574  H21  VBG  73  
VBG  H22  H22  H  0  1  N  N  N  118.024  30.194  -2.009   9.773  -1.254   0.386  H22  VBG  74  
VBG  H23  H23  H  0  1  N  N  N  119.349  31.380  -1.750   8.417  -2.220   1.019  H23  VBG  75  
VBG  H24  H24  H  0  1  N  N  N  114.697  32.867  -3.614   8.489  -1.968  -3.842  H24  VBG  76  
VBG  H25  H25  H  0  1  N  N  N  116.107  33.978  -3.566  10.060  -2.803  -3.882  H25  VBG  77  
VBG  H26  H26  H  0  1  N  N  N  115.931  32.809  -4.918   8.620  -3.646  -3.262  H26  VBG  78  
VBG  H27  H27  H  0  1  N  N  N  119.403  33.426  -3.264   6.990  -2.475  -2.514  H27  VBG  79  
VBG  H28  H28  H  0  1  N  N  N  118.078  33.609  -4.463   6.620  -3.011  -0.856  H28  VBG  80  
VBG  H29  H29  H  0  1  N  N  N  120.198  32.832  -5.507   5.163  -1.141  -1.322  H29  VBG  81  
VBG  H30  H30  H  0  1  N  N  N  118.873  31.632  -5.677   6.518  -0.172  -1.958  H30  VBG  82  
#   #
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
VBG  F5   C25  SING  N  N   1  
VBG  F6   C25  SING  N  N   2  
VBG  C25  F4   SING  N  N   3  
VBG  C25  C23  SING  N  N   4  
VBG  C    C5   DOUB  Y  N   5  
VBG  C    C1   SING  Y  N   6  
VBG  C5   C4   SING  Y  N   7  
VBG  C9   C8   SING  N  N   8  
VBG  C9   C6   SING  N  N   9  
VBG  O2   S    DOUB  N  N  10  
VBG  C8   N    SING  N  N  11  
VBG  F7   C28  SING  N  N  12  
VBG  C1   C23  SING  N  N  13  
VBG  C1   C2   DOUB  Y  N  14  
VBG  C23  O4   SING  N  N  15  
VBG  C23  C24  SING  N  N  16  
VBG  C4   C6   SING  N  N  17  
VBG  C4   C3   DOUB  Y  N  18  
VBG  C6   S    SING  N  N  19  
VBG  C6   C7   SING  N  N  20  
VBG  S    O3   DOUB  N  N  21  
VBG  S    C17  SING  N  N  22  
VBG  F2   C24  SING  N  N  23  
VBG  C26  O4   SING  N  N  24  
VBG  C26  C27  SING  N  N  25  
VBG  C11  N1   SING  N  N  26  
VBG  C11  C12  SING  N  N  27  
VBG  F3   C24  SING  N  N  28  
VBG  C24  F1   SING  N  N  29  
VBG  N    C7   SING  N  N  30  
VBG  N    C10  SING  N  N  31  
VBG  C28  C27  DOUB  Y  N  32  
VBG  C28  C29  SING  Y  N  33  
VBG  C2   C3   SING  Y  N  34  
VBG  C27  C32  SING  Y  N  35  
VBG  N1   C10  SING  N  N  36  
VBG  N1   C14  SING  N  N  37  
VBG  C22  C17  DOUB  Y  N  38  
VBG  C22  C21  SING  Y  N  39  
VBG  C17  C18  SING  Y  N  40  
VBG  C12  N2   SING  N  N  41  
VBG  C16  C15  SING  N  N  42  
VBG  C10  O    DOUB  N  N  43  
VBG  C29  C30  DOUB  Y  N  44  
VBG  C14  C13  SING  N  N  45  
VBG  C32  C33  SING  N  N  46  
VBG  C32  C31  DOUB  Y  N  47  
VBG  N2   C15  SING  N  N  48  
VBG  N2   C13  SING  N  N  49  
VBG  C21  C20  DOUB  Y  N  50  
VBG  C15  O1   DOUB  N  N  51  
VBG  C33  N3   TRIP  N  N  52  
VBG  C18  C19  DOUB  Y  N  53  
VBG  C30  C31  SING  Y  N  54  
VBG  C20  C19  SING  Y  N  55  
VBG  C20  F    SING  N  N  56  
VBG  C2   H1   SING  N  N  57  
VBG  C3   H2   SING  N  N  58  
VBG  C5   H3   SING  N  N  59  
VBG  C29  H4   SING  N  N  60  
VBG  C30  H5   SING  N  N  61  
VBG  C31  H6   SING  N  N  62  
VBG  C26  H7   SING  N  N  63  
VBG  C26  H8   SING  N  N  64  
VBG  C    H9   SING  N  N  65  
VBG  C22  H10  SING  N  N  66  
VBG  C21  H11  SING  N  N  67  
VBG  C19  H12  SING  N  N  68  
VBG  C18  H13  SING  N  N  69  
VBG  C9   H14  SING  N  N  70  
VBG  C9   H15  SING  N  N  71  
VBG  C8   H16  SING  N  N  72  
VBG  C8   H17  SING  N  N  73  
VBG  C7   H18  SING  N  N  74  
VBG  C7   H19  SING  N  N  75  
VBG  C14  H20  SING  N  N  76  
VBG  C14  H21  SING  N  N  77  
VBG  C13  H22  SING  N  N  78  
VBG  C13  H23  SING  N  N  79  
VBG  C16  H24  SING  N  N  80  
VBG  C16  H25  SING  N  N  81  
VBG  C16  H26  SING  N  N  82  
VBG  C12  H27  SING  N  N  83  
VBG  C12  H28  SING  N  N  84  
VBG  C11  H29  SING  N  N  85  
VBG  C11  H30  SING  N  N  86  
#   #
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
VBG  SMILES            ACDLabs               12.01  "O=C(N5CCN(C(N4CCC(c2ccc(C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C"  
VBG  InChI             InChI                 1.03   "InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1"  
VBG  InChIKey          InChI                 1.03   QJQIXZIPDHUXKU-HKBQPEDESA-N  
VBG  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5"  
VBG  SMILES            CACTVS                3.385  "CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5"  
VBG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F"  
VBG  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F"  
#   #
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
VBG  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile"  
VBG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[[2-[4-[(3~{R})-1-(4-ethanoylpiperazin-1-yl)carbonyl-3-(4-fluorophenyl)sulfonyl-pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl]oxymethyl]-3-fluoranyl-benzenecarbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VBG  "Create component"  2020-07-22  RCSB  
VBG  "Initial release"   2020-08-12  RCSB  
##
