data_FTG
#

_chem_comp.id                                   FTG
_chem_comp.name                                 "(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H40 N8 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(S)-SKI-72"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-16
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       604.700
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FTG
_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       6D2L
_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
FTG  O3   O1   O  0  1  N  N  N  16.359  -31.938  29.834   2.751   3.218  -1.755  O3   FTG   1  
FTG  C4   C1   C  0  1  N  N  S  16.637  -37.230  29.524  -1.967   1.446   0.856  C4   FTG   2  
FTG  C5   C2   C  0  1  N  N  N  17.216  -36.060  30.333  -1.076   2.685   0.749  C5   FTG   3  
FTG  O4   O2   O  0  1  N  N  N  15.758  -39.880  30.825  -2.042  -1.507   0.612  O4   FTG   4  
FTG  C6   C3   C  0  1  N  N  N  16.288  -34.879  30.611   0.272   2.293   0.140  C6   FTG   5  
FTG  N1   N1   N  0  1  N  N  N  17.606  -33.868  32.612   0.463   4.398  -1.097  N1   FTG   6  
FTG  C7   C4   C  0  1  N  N  S  17.144  -33.728  31.220   1.113   3.551  -0.089  C7   FTG   7  
FTG  C8   C5   C  0  1  N  N  N  16.407  -32.382  30.976   2.484   3.156  -0.574  C8   FTG   8  
FTG  N2   N2   N  0  1  N  N  N  18.137  -37.048  27.672  -3.974   2.751   0.339  N2   FTG   9  
FTG  C9   C6   C  0  1  N  N  N  15.221  -30.460  31.905   4.748   2.352  -0.165  C9   FTG  10  
FTG  C10  C7   C  0  1  N  N  N  13.795  -30.573  31.394   5.604   1.915   1.026  C10  FTG  11  
FTG  C11  C8   C  0  1  Y  N  N  12.845  -30.985  32.491   6.975   1.521   0.541  C11  FTG  12  
FTG  C12  C9   C  0  1  Y  N  N  12.200  -30.032  33.263   7.226   0.213   0.170  C12  FTG  13  
FTG  N3   N3   N  0  1  Y  N  N  15.454  -41.353  32.612  -1.464  -3.683  -0.197  N3   FTG  14  
FTG  C13  C10  C  0  1  Y  N  N  11.437  -30.395  34.359   8.482  -0.151  -0.274  C13  FTG  15  
FTG  C14  C11  C  0  1  Y  N  N  11.302  -31.734  34.690   9.493   0.797  -0.348  C14  FTG  16  
FTG  N4   N4   N  0  1  Y  N  N  15.917  -43.722  32.269  -2.488  -5.951  -0.017  N4   FTG  17  
FTG  N    N5   N  0  1  N  N  N  15.862  -31.761  32.018   3.415   2.735   0.306  N    FTG  18  
FTG  C17  C12  C  0  1  Y  N  N  12.672  -32.321  32.814   7.978   2.469   0.463  C17  FTG  19  
FTG  C16  C13  C  0  1  Y  N  N  11.908  -32.701  33.905   9.238   2.109   0.024  C16  FTG  20  
FTG  O2   O3   O  0  1  N  N  N  10.607  -32.075  35.822  10.729   0.441  -0.784  O2   FTG  21  
FTG  C18  C14  C  0  1  N  N  N  16.706  -37.070  28.014  -3.361   1.860   1.333  C18  FTG  22  
FTG  C19  C15  C  0  1  N  N  N  18.470  -37.474  26.315  -5.316   3.169   0.764  C19  FTG  23  
FTG  C20  C16  C  0  1  Y  N  N  18.053  -36.479  25.260  -5.913   4.080  -0.278  C20  FTG  24  
FTG  C25  C17  C  0  1  Y  N  N  16.746  -36.444  24.792  -6.659   3.549  -1.314  C25  FTG  25  
FTG  C24  C18  C  0  1  Y  N  N  16.371  -35.550  23.801  -7.205   4.384  -2.270  C24  FTG  26  
FTG  C23  C19  C  0  1  Y  N  N  17.302  -34.687  23.259  -7.006   5.750  -2.191  C23  FTG  27  
FTG  C22  C20  C  0  1  Y  N  N  18.607  -34.716  23.713  -6.260   6.280  -1.155  C22  FTG  28  
FTG  C21  C21  C  0  1  Y  N  N  18.977  -35.599  24.714  -5.719   5.446  -0.195  C21  FTG  29  
FTG  C3   C22  C  0  1  N  N  N  15.256  -37.658  30.014  -1.356   0.463   1.856  C3   FTG  30  
FTG  C2   C23  C  0  1  N  N  R  15.000  -39.142  29.841  -2.179  -0.827   1.871  C2   FTG  31  
FTG  C1   C24  C  0  1  N  N  S  13.537  -39.571  29.994  -1.648  -1.775   2.964  C1   FTG  32  
FTG  O1   O4   O  0  1  N  N  N  13.141  -40.303  28.841  -2.671  -2.057   3.921  O1   FTG  33  
FTG  C26  C25  C  0  1  N  N  R  14.969  -40.951  31.292  -2.084  -2.923   0.891  C26  FTG  34  
FTG  C    C26  C  0  1  N  N  R  13.542  -40.404  31.284  -1.256  -3.059   2.194  C    FTG  35  
FTG  O    O5   O  0  1  N  N  N  12.592  -41.454  31.200  -1.639  -4.227   2.923  O    FTG  36  
FTG  C31  C27  C  0  1  Y  N  N  15.625  -40.542  33.705  -0.536  -3.215  -1.080  C31  FTG  37  
FTG  N7   N6   N  0  1  Y  N  N  16.103  -41.157  34.761  -0.198  -4.159  -1.910  N7   FTG  38  
FTG  C30  C28  C  0  1  Y  N  N  16.259  -42.468  34.336  -0.884  -5.288  -1.612  C30  FTG  39  
FTG  C27  C29  C  0  1  Y  N  N  15.853  -42.607  33.016  -1.704  -4.997  -0.510  C27  FTG  40  
FTG  C29  C30  C  0  1  Y  N  N  16.809  -43.602  34.955  -0.929  -6.587  -2.148  C29  FTG  41  
FTG  N6   N7   N  0  1  N  N  N  17.233  -43.628  36.221  -0.144  -6.933  -3.234  N6   FTG  42  
FTG  N5   N8   N  0  1  Y  N  N  16.920  -44.728  34.218  -1.744  -7.475  -1.588  N5   FTG  43  
FTG  C28  C31  C  0  1  Y  N  N  16.473  -44.721  32.955  -2.497  -7.153  -0.552  C28  FTG  44  
FTG  H1   H1   H  0  1  N  N  N  17.295  -38.082  29.750  -2.044   0.969  -0.121  H1   FTG  45  
FTG  H2   H2   H  0  1  N  N  N  17.544  -36.459  31.304  -1.559   3.428   0.114  H2   FTG  46  
FTG  H3   H3   H  0  1  N  N  N  18.086  -35.675  29.782  -0.917   3.105   1.742  H3   FTG  47  
FTG  H4   H4   H  0  1  N  N  N  15.822  -34.542  29.674   0.797   1.624   0.821  H4   FTG  48  
FTG  H5   H5   H  0  1  N  N  N  15.505  -35.179  31.323   0.107   1.788  -0.812  H5   FTG  49  
FTG  H6   H6   H  0  1  N  N  N  18.140  -33.062  32.869   0.965   5.265  -1.220  H6   FTG  50  
FTG  H7   H7   H  0  1  N  N  N  16.815  -33.951  33.219   0.367   3.909  -1.974  H7   FTG  51  
FTG  H9   H9   H  0  1  N  N  N  18.051  -33.680  30.599   1.203   4.103   0.846  H9   FTG  52  
FTG  H10  H10  H  0  1  N  N  N  18.615  -37.652  28.310  -4.003   2.313  -0.570  H10  FTG  53  
FTG  H12  H12  H  0  1  N  N  N  15.800  -29.838  31.207   5.218   3.203  -0.658  H12  FTG  54  
FTG  H13  H13  H  0  1  N  N  N  15.207  -29.983  32.896   4.660   1.526  -0.871  H13  FTG  55  
FTG  H14  H14  H  0  1  N  N  N  13.480  -29.597  30.996   5.691   2.741   1.732  H14  FTG  56  
FTG  H15  H15  H  0  1  N  N  N  13.762  -31.324  30.591   5.134   1.064   1.519  H15  FTG  57  
FTG  H16  H16  H  0  1  N  N  N  12.294  -28.988  33.005   6.439  -0.525   0.228  H16  FTG  58  
FTG  H17  H17  H  0  1  N  N  N  10.949  -29.638  34.954   8.678  -1.173  -0.563  H17  FTG  59  
FTG  H18  H18  H  0  1  N  N  N  15.894  -32.205  32.913   3.201   2.686   1.251  H18  FTG  60  
FTG  H19  H19  H  0  1  N  N  N  13.141  -33.079  32.205   7.779   3.491   0.749  H19  FTG  61  
FTG  H20  H20  H  0  1  N  N  N  11.785  -33.747  34.143  10.021   2.849  -0.036  H20  FTG  62  
FTG  H21  H21  H  0  1  N  N  N  10.262  -31.290  36.231  10.849   0.527  -1.740  H21  FTG  63  
FTG  H22  H22  H  0  1  N  N  N  16.225  -36.129  27.707  -3.980   0.972   1.457  H22  FTG  64  
FTG  H23  H23  H  0  1  N  N  N  16.208  -37.915  27.517  -3.278   2.382   2.286  H23  FTG  65  
FTG  H24  H24  H  0  1  N  N  N  17.963  -38.429  26.114  -5.950   2.290   0.884  H24  FTG  66  
FTG  H25  H25  H  0  1  N  N  N  19.559  -37.616  26.251  -5.247   3.700   1.714  H25  FTG  67  
FTG  H26  H26  H  0  1  N  N  N  16.013  -37.121  25.205  -6.814   2.482  -1.376  H26  FTG  68  
FTG  H27  H27  H  0  1  N  N  N  15.349  -35.529  23.453  -7.788   3.970  -3.080  H27  FTG  69  
FTG  H28  H28  H  0  1  N  N  N  17.012  -33.993  22.484  -7.429   6.402  -2.941  H28  FTG  70  
FTG  H29  H29  H  0  1  N  N  N  19.341  -34.048  23.286  -6.105   7.347  -1.093  H29  FTG  71  
FTG  H30  H30  H  0  1  N  N  N  19.995  -35.603  25.073  -5.136   5.860   0.614  H30  FTG  72  
FTG  H31  H31  H  0  1  N  N  N  15.171  -37.410  31.082  -0.331   0.237   1.564  H31  FTG  73  
FTG  H32  H32  H  0  1  N  N  N  14.495  -37.102  29.446  -1.361   0.908   2.852  H32  FTG  74  
FTG  H33  H33  H  0  1  N  N  N  15.336  -39.433  28.835  -3.228  -0.598   2.056  H33  FTG  75  
FTG  H34  H34  H  0  1  N  N  N  12.906  -38.681  30.134  -0.775  -1.342   3.453  H34  FTG  76  
FTG  H35  H35  H  0  1  N  N  N  12.234  -40.571  28.932  -2.391  -2.649   4.632  H35  FTG  77  
FTG  H36  H36  H  0  1  N  N  N  15.027  -41.803  30.599  -3.111  -3.253   1.051  H36  FTG  78  
FTG  H37  H37  H  0  1  N  N  N  13.372  -39.759  32.158  -0.188  -3.072   1.976  H37  FTG  79  
FTG  H38  H38  H  0  1  N  N  N  12.607  -41.960  32.004  -1.214  -4.309   3.787  H38  FTG  80  
FTG  H39  H39  H  0  1  N  N  N  15.387  -39.489  33.697  -0.141  -2.210  -1.090  H39  FTG  81  
FTG  H40  H40  H  0  1  N  N  N  17.589  -44.538  36.435   0.447  -6.276  -3.634  H40  FTG  82  
FTG  H41  H41  H  0  1  N  N  N  17.957  -42.950  36.344  -0.184  -7.832  -3.595  H41  FTG  83  
FTG  H42  H42  H  0  1  N  N  N  16.577  -45.653  32.419  -3.146  -7.905  -0.127  H42  FTG  84  
#   #
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
FTG  C23  C22  DOUB  Y  N   1  
FTG  C23  C24  SING  Y  N   2  
FTG  C22  C21  SING  Y  N   3  
FTG  C24  C25  DOUB  Y  N   4  
FTG  C21  C20  DOUB  Y  N   5  
FTG  C25  C20  SING  Y  N   6  
FTG  C20  C19  SING  N  N   7  
FTG  C19  N2   SING  N  N   8  
FTG  N2   C18  SING  N  N   9  
FTG  C18  C4   SING  N  N  10  
FTG  O1   C1   SING  N  N  11  
FTG  C4   C3   SING  N  N  12  
FTG  C4   C5   SING  N  N  13  
FTG  O3   C8   DOUB  N  N  14  
FTG  C2   C1   SING  N  N  15  
FTG  C2   C3   SING  N  N  16  
FTG  C2   O4   SING  N  N  17  
FTG  C1   C    SING  N  N  18  
FTG  C5   C6   SING  N  N  19  
FTG  C6   C7   SING  N  N  20  
FTG  O4   C26  SING  N  N  21  
FTG  C8   C7   SING  N  N  22  
FTG  C8   N    SING  N  N  23  
FTG  O    C    SING  N  N  24  
FTG  C7   N1   SING  N  N  25  
FTG  C    C26  SING  N  N  26  
FTG  C26  N3   SING  N  N  27  
FTG  C10  C9   SING  N  N  28  
FTG  C10  C11  SING  N  N  29  
FTG  C9   N    SING  N  N  30  
FTG  N4   C28  DOUB  Y  N  31  
FTG  N4   C27  SING  Y  N  32  
FTG  C11  C17  DOUB  Y  N  33  
FTG  C11  C12  SING  Y  N  34  
FTG  N3   C27  SING  Y  N  35  
FTG  N3   C31  SING  Y  N  36  
FTG  C17  C16  SING  Y  N  37  
FTG  C28  N5   SING  Y  N  38  
FTG  C27  C30  DOUB  Y  N  39  
FTG  C12  C13  DOUB  Y  N  40  
FTG  C31  N7   DOUB  Y  N  41  
FTG  C16  C14  DOUB  Y  N  42  
FTG  N5   C29  DOUB  Y  N  43  
FTG  C30  N7   SING  Y  N  44  
FTG  C30  C29  SING  Y  N  45  
FTG  C13  C14  SING  Y  N  46  
FTG  C14  O2   SING  N  N  47  
FTG  C29  N6   SING  N  N  48  
FTG  C4   H1   SING  N  N  49  
FTG  C5   H2   SING  N  N  50  
FTG  C5   H3   SING  N  N  51  
FTG  C6   H4   SING  N  N  52  
FTG  C6   H5   SING  N  N  53  
FTG  N1   H6   SING  N  N  54  
FTG  N1   H7   SING  N  N  55  
FTG  C7   H9   SING  N  N  56  
FTG  N2   H10  SING  N  N  57  
FTG  C9   H12  SING  N  N  58  
FTG  C9   H13  SING  N  N  59  
FTG  C10  H14  SING  N  N  60  
FTG  C10  H15  SING  N  N  61  
FTG  C12  H16  SING  N  N  62  
FTG  C13  H17  SING  N  N  63  
FTG  N    H18  SING  N  N  64  
FTG  C17  H19  SING  N  N  65  
FTG  C16  H20  SING  N  N  66  
FTG  O2   H21  SING  N  N  67  
FTG  C18  H22  SING  N  N  68  
FTG  C18  H23  SING  N  N  69  
FTG  C19  H24  SING  N  N  70  
FTG  C19  H25  SING  N  N  71  
FTG  C25  H26  SING  N  N  72  
FTG  C24  H27  SING  N  N  73  
FTG  C23  H28  SING  N  N  74  
FTG  C22  H29  SING  N  N  75  
FTG  C21  H30  SING  N  N  76  
FTG  C3   H31  SING  N  N  77  
FTG  C3   H32  SING  N  N  78  
FTG  C2   H33  SING  N  N  79  
FTG  C1   H34  SING  N  N  80  
FTG  O1   H35  SING  N  N  81  
FTG  C26  H36  SING  N  N  82  
FTG  C    H37  SING  N  N  83  
FTG  O    H38  SING  N  N  84  
FTG  C31  H39  SING  N  N  85  
FTG  N6   H40  SING  N  N  86  
FTG  N6   H41  SING  N  N  87  
FTG  C28  H42  SING  N  N  88  
#   #
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
FTG  SMILES            ACDLabs               12.01  "O=C(C(CCC(CC3OC(n1c2ncnc(c2nc1)N)C(C3O)O)CNCc4ccccc4)N)NCCc5ccc(cc5)O"  
FTG  InChI             InChI                 1.03   "InChI=1S/C31H40N8O5/c32-23(30(43)35-13-12-19-6-9-22(40)10-7-19)11-8-21(16-34-15-20-4-2-1-3-5-20)14-24-26(41)27(42)31(44-24)39-18-38-25-28(33)36-17-37-29(25)39/h1-7,9-10,17-18,21,23-24,26-27,31,34,40-42H,8,11-16,32H2,(H,35,43)(H2,33,36,37)/t21-,23-,24+,26+,27+,31+/m0/s1"  
FTG  InChIKey          InChI                 1.03   BSSHHGWCSNARRG-FRWVVBMCSA-N  
FTG  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CC[C@H](CNCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5"  
FTG  SMILES            CACTVS                3.385  "N[CH](CC[CH](CNCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5"  
FTG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CNC[C@@H](CC[C@@H](C(=O)NCCc2ccc(cc2)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O"  
FTG  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CNCC(CCC(C(=O)NCCc2ccc(cc2)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)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
FTG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (non-preferred name)"  
FTG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S},5~{S})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-~{N}-[2-(4-hydroxyphenyl)ethyl]-6-[(phenylmethyl)amino]hexanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FTG  "Create component"  2018-04-16  RCSB  
FTG  "Initial release"   2018-05-23  RCSB  
FTG  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FTG
_pdbx_chem_comp_synonyms.name        "(S)-SKI-72"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
