data_TG3
#

_chem_comp.id                                   TG3
_chem_comp.name                                 "ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H52 N4 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-05
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       632.788
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TG3
_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       7C8R
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
TG3  C01  C1   C  0  1  N  N  N  17.076  24.683   -9.347  -7.958   5.893  -0.834  C01  TG3   1  
TG3  C02  C2   C  0  1  N  N  N  17.764  25.337   -8.141  -7.924   4.593  -0.029  C02  TG3   2  
TG3  O03  O1   O  0  1  N  N  N  17.157  26.593   -8.078  -6.794   3.788  -0.455  O03  TG3   3  
TG3  C04  C3   C  0  1  N  N  N  17.216  27.295   -6.891  -6.621   2.607   0.158  C04  TG3   4  
TG3  O05  O2   O  0  1  N  N  N  17.313  26.760   -5.840  -7.389   2.257   1.023  O05  TG3   5  
TG3  C06  C4   C  0  1  N  N  N  17.088  28.771   -7.128  -5.469   1.717  -0.232  C06  TG3   6  
TG3  C07  C5   C  0  1  N  N  N  17.176  29.704   -5.933  -5.502   0.441   0.612  C07  TG3   7  
TG3  C08  C6   C  0  1  N  N  R  18.240  30.754   -6.264  -4.332  -0.463   0.216  C08  TG3   8  
TG3  C09  C7   C  0  1  N  N  N  18.664  31.603   -5.051  -4.435  -1.790   0.970  C09  TG3   9  
TG3  C10  C8   C  0  1  N  N  S  19.687  32.601   -5.356  -5.691  -2.538   0.517  C10  TG3  10  
TG3  C11  C9   C  0  1  N  N  N  20.994  31.943   -5.802  -5.835  -3.870   1.289  C11  TG3  11  
TG3  C12  C10  C  0  1  N  N  N  21.975  32.794   -5.382  -5.147  -4.866   0.330  C12  TG3  12  
TG3  N13  N1   N  0  1  N  N  N  21.428  33.464   -4.070  -5.263  -4.268  -1.005  N13  TG3  13  
TG3  C14  C11  C  0  1  N  N  N  20.085  33.376   -4.030  -5.562  -2.960  -0.930  C14  TG3  14  
TG3  O15  O3   O  0  1  N  N  N  19.358  33.802   -3.188  -5.709  -2.225  -1.883  O15  TG3  15  
TG3  N16  N2   N  0  1  N  N  N  17.572  31.614   -7.219  -3.069   0.196   0.557  N16  TG3  16  
TG3  C17  C12  C  0  1  N  N  N  18.056  31.882   -8.559  -1.954  -0.079  -0.149  C17  TG3  17  
TG3  O18  O4   O  0  1  N  N  N  19.070  31.385   -8.952  -1.979  -0.924  -1.018  O18  TG3  18  
TG3  C19  C13  C  0  1  N  N  S  17.192  32.838   -9.406  -0.676   0.665   0.142  C19  TG3  19  
TG3  C20  C14  C  0  1  N  N  N  16.388  32.107  -10.462  -0.796   2.104  -0.364  C20  TG3  20  
TG3  C21  C15  C  0  1  N  N  N  15.101  32.795  -10.942  -1.930   2.813   0.378  C21  TG3  21  
TG3  C22  C16  C  0  1  N  N  N  14.691  32.216  -12.289  -1.546   2.987   1.849  C22  TG3  22  
TG3  C23  C17  C  0  1  N  N  N  15.148  34.318  -11.028  -2.173   4.185  -0.252  C23  TG3  23  
TG3  N24  N3   N  0  1  N  N  N  18.109  33.753  -10.051   0.441   0.001  -0.535  N24  TG3  24  
TG3  C25  C18  C  0  1  N  N  N  18.805  34.796   -9.277   1.688   0.103  -0.037  C25  TG3  25  
TG3  O26  O5   O  0  1  N  N  N  18.629  34.904   -8.128   1.876   0.675   1.016  O26  TG3  26  
TG3  C27  C19  C  0  1  N  N  S  19.785  35.748  -10.006   2.851  -0.495  -0.786  C27  TG3  27  
TG3  N28  N4   N  0  1  N  N  N  19.238  37.115   -9.948   4.104  -0.110  -0.132  N28  TG3  28  
TG3  C29  C20  C  0  1  N  N  N  18.812  37.682  -11.212   5.198   0.154  -0.874  C29  TG3  29  
TG3  O30  O6   O  0  1  N  N  N  19.251  37.192  -12.180   5.172  -0.015  -2.077  O30  TG3  30  
TG3  O31  O7   O  0  1  N  N  N  17.815  38.672  -11.309   6.320   0.603  -0.282  O31  TG3  31  
TG3  C32  C21  C  0  1  N  N  N  17.984  40.043  -11.610   7.460   0.866  -1.142  C32  TG3  32  
TG3  C33  C22  C  0  1  Y  N  N  19.155  40.407  -12.525   8.616   1.358  -0.309  C33  TG3  33  
TG3  C34  C23  C  0  1  Y  N  N  19.924  41.531  -12.206   9.518   0.456   0.222  C34  TG3  34  
TG3  C35  C24  C  0  1  Y  N  N  20.996  41.897  -13.013  10.578   0.908   0.987  C35  TG3  35  
TG3  C36  C25  C  0  1  Y  N  N  21.296  41.158  -14.159  10.735   2.261   1.219  C36  TG3  36  
TG3  C37  C26  C  0  1  Y  N  N  20.525  40.046  -14.488   9.832   3.163   0.688  C37  TG3  37  
TG3  C38  C27  C  0  1  Y  N  N  19.449  39.679  -13.681   8.776   2.712  -0.082  C38  TG3  38  
TG3  C39  C28  C  0  1  N  N  R  21.182  35.738   -9.401   2.726  -2.020  -0.791  C39  TG3  39  
TG3  C40  C29  C  0  1  N  N  N  21.720  34.296   -9.369   3.912  -2.627  -1.542  C40  TG3  40  
TG3  O41  O8   O  0  1  N  N  N  21.985  36.575  -10.188   2.717  -2.501   0.555  O41  TG3  41  
TG3  C42  C30  C  0  1  N  N  N  22.852  37.496   -9.573   1.780  -3.553   0.790  C42  TG3  42  
TG3  C43  C31  C  0  1  N  N  N  23.856  38.077  -10.569   0.359  -3.028   0.577  C43  TG3  43  
TG3  C44  C32  C  0  1  N  N  N  21.993  38.635   -9.054   2.049  -4.703  -0.184  C44  TG3  44  
TG3  C45  C33  C  0  1  N  N  N  23.729  36.858   -8.485   1.928  -4.057   2.227  C45  TG3  45  
TG3  H1   H1   H  0  1  N  N  N  17.481  23.671   -9.496  -8.057   5.661  -1.895  H1   TG3  46  
TG3  H2   H2   H  0  1  N  N  N  15.993  24.621   -9.162  -8.806   6.498  -0.514  H2   TG3  47  
TG3  H3   H3   H  0  1  N  N  N  17.261  25.288  -10.247  -7.034   6.448  -0.668  H3   TG3  48  
TG3  H4   H4   H  0  1  N  N  N  17.580  24.762   -7.221  -7.825   4.825   1.032  H4   TG3  49  
TG3  H5   H5   H  0  1  N  N  N  18.848  25.429   -8.306  -8.848   4.039  -0.194  H5   TG3  50  
TG3  H6   H6   H  0  1  N  N  N  17.888  29.059   -7.825  -5.553   1.456  -1.288  H6   TG3  51  
TG3  H7   H7   H  0  1  N  N  N  16.110  28.941   -7.602  -4.530   2.242  -0.061  H7   TG3  52  
TG3  H8   H8   H  0  1  N  N  N  16.205  30.191   -5.761  -5.418   0.702   1.667  H8   TG3  53  
TG3  H9   H9   H  0  1  N  N  N  17.468  29.141   -5.034  -6.441  -0.084   0.441  H9   TG3  54  
TG3  H10  H10  H  0  1  N  N  N  19.122  30.271   -6.710  -4.366  -0.651  -0.857  H10  TG3  55  
TG3  H11  H11  H  0  1  N  N  N  17.775  32.124   -4.665  -3.555  -2.397   0.759  H11  TG3  56  
TG3  H12  H12  H  0  1  N  N  N  19.058  30.928   -4.277  -4.495  -1.595   2.041  H12  TG3  57  
TG3  H13  H13  H  0  1  N  N  N  19.338  33.317   -6.114  -6.575  -1.916   0.656  H13  TG3  58  
TG3  H14  H14  H  0  1  N  N  N  21.019  31.833   -6.896  -5.314  -3.825   2.245  H14  TG3  59  
TG3  H15  H15  H  0  1  N  N  N  21.111  30.955   -5.332  -6.885  -4.127   1.431  H15  TG3  60  
TG3  H16  H16  H  0  1  N  N  N  22.900  32.238   -5.171  -4.097  -4.985   0.600  H16  TG3  61  
TG3  H17  H17  H  0  1  N  N  N  22.173  33.558   -6.148  -5.656  -5.829   0.358  H17  TG3  62  
TG3  H18  H18  H  0  1  N  N  N  21.995  33.893   -3.367  -5.140  -4.754  -1.835  H18  TG3  63  
TG3  H19  H19  H  0  1  N  N  N  16.719  32.053   -6.935  -3.035   0.830   1.290  H19  TG3  64  
TG3  H20  H20  H  0  1  N  N  N  16.508  33.387   -8.742  -0.496   0.672   1.217  H20  TG3  65  
TG3  H21  H21  H  0  1  N  N  N  16.109  31.126  -10.050   0.141   2.631  -0.186  H21  TG3  66  
TG3  H22  H22  H  0  1  N  N  N  17.038  31.965  -11.338  -1.011   2.096  -1.433  H22  TG3  67  
TG3  H23  H23  H  0  1  N  N  N  14.310  32.536  -10.223  -2.839   2.215   0.309  H23  TG3  68  
TG3  H24  H24  H  0  1  N  N  N  14.658  31.119  -12.222  -2.382   3.428   2.393  H24  TG3  69  
TG3  H25  H25  H  0  1  N  N  N  13.696  32.596  -12.564  -1.304   2.016   2.279  H25  TG3  70  
TG3  H26  H26  H  0  1  N  N  N  15.422  32.515  -13.054  -0.678   3.643   1.922  H26  TG3  71  
TG3  H27  H27  H  0  1  N  N  N  15.445  34.732  -10.053  -2.447   4.061  -1.300  H27  TG3  72  
TG3  H28  H28  H  0  1  N  N  N  15.880  34.620  -11.792  -2.981   4.690   0.277  H28  TG3  73  
TG3  H29  H29  H  0  1  N  N  N  14.154  34.701  -11.301  -1.264   4.783  -0.183  H29  TG3  74  
TG3  H30  H30  H  0  1  N  N  N  18.272  33.676  -11.035   0.282  -0.513  -1.343  H30  TG3  75  
TG3  H31  H31  H  0  1  N  N  N  19.856  35.431  -11.057   2.849  -0.127  -1.813  H31  TG3  76  
TG3  H32  H32  H  0  1  N  N  N  19.165  37.621   -9.089   4.146  -0.044   0.835  H32  TG3  77  
TG3  H33  H33  H  0  1  N  N  N  18.125  40.578  -10.659   7.747  -0.052  -1.655  H33  TG3  78  
TG3  H34  H34  H  0  1  N  N  N  17.061  40.394  -12.095   7.193   1.625  -1.878  H34  TG3  79  
TG3  H35  H35  H  0  1  N  N  N  19.685  42.116  -11.331   9.396  -0.601   0.041  H35  TG3  80  
TG3  H36  H36  H  0  1  N  N  N  21.598  42.755  -12.753  11.283   0.203   1.402  H36  TG3  81  
TG3  H37  H37  H  0  1  N  N  N  22.124  41.448  -14.789  11.562   2.614   1.817  H37  TG3  82  
TG3  H38  H38  H  0  1  N  N  N  20.761  39.467  -15.369   9.955   4.221   0.870  H38  TG3  83  
TG3  H39  H39  H  0  1  N  N  N  18.840  38.829  -13.950   8.071   3.417  -0.497  H39  TG3  84  
TG3  H40  H40  H  0  1  N  N  N  21.126  36.115   -8.369   1.798  -2.306  -1.285  H40  TG3  85  
TG3  H41  H41  H  0  1  N  N  N  21.064  33.673   -8.743   4.842  -2.307  -1.071  H41  TG3  86  
TG3  H42  H42  H  0  1  N  N  N  21.744  33.891  -10.391   3.844  -3.714  -1.511  H42  TG3  87  
TG3  H43  H43  H  0  1  N  N  N  22.737  34.293   -8.950   3.896  -2.291  -2.579  H43  TG3  88  
TG3  H44  H44  H  0  1  N  N  N  24.515  38.791  -10.052   0.265  -2.632  -0.434  H44  TG3  89  
TG3  H45  H45  H  0  1  N  N  N  24.461  37.264  -10.997  -0.354  -3.841   0.717  H45  TG3  90  
TG3  H46  H46  H  0  1  N  N  N  23.315  38.595  -11.375   0.152  -2.236   1.297  H46  TG3  91  
TG3  H47  H47  H  0  1  N  N  N  21.260  38.243   -8.333   3.055  -5.090  -0.019  H47  TG3  92  
TG3  H48  H48  H  0  1  N  N  N  22.633  39.380   -8.558   1.322  -5.498  -0.018  H48  TG3  93  
TG3  H49  H49  H  0  1  N  N  N  21.464  39.108   -9.895   1.963  -4.339  -1.208  H49  TG3  94  
TG3  H50  H50  H  0  1  N  N  N  23.087  36.408   -7.713   1.735  -3.238   2.920  H50  TG3  95  
TG3  H51  H51  H  0  1  N  N  N  24.363  36.080   -8.935   1.213  -4.860   2.406  H51  TG3  96  
TG3  H52  H52  H  0  1  N  N  N  24.365  37.630   -8.028   2.940  -4.431   2.378  H52  TG3  97  
#   #
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
TG3  C37  C36  DOUB  Y  N   1  
TG3  C37  C38  SING  Y  N   2  
TG3  C36  C35  SING  Y  N   3  
TG3  C38  C33  DOUB  Y  N   4  
TG3  C35  C34  DOUB  Y  N   5  
TG3  C33  C34  SING  Y  N   6  
TG3  C33  C32  SING  N  N   7  
TG3  C22  C21  SING  N  N   8  
TG3  O30  C29  DOUB  N  N   9  
TG3  C32  O31  SING  N  N  10  
TG3  O31  C29  SING  N  N  11  
TG3  C29  N28  SING  N  N  12  
TG3  C23  C21  SING  N  N  13  
TG3  C21  C20  SING  N  N  14  
TG3  C43  C42  SING  N  N  15  
TG3  C20  C19  SING  N  N  16  
TG3  O41  C42  SING  N  N  17  
TG3  O41  C39  SING  N  N  18  
TG3  N24  C19  SING  N  N  19  
TG3  N24  C25  SING  N  N  20  
TG3  C27  N28  SING  N  N  21  
TG3  C27  C39  SING  N  N  22  
TG3  C27  C25  SING  N  N  23  
TG3  C42  C44  SING  N  N  24  
TG3  C42  C45  SING  N  N  25  
TG3  C19  C17  SING  N  N  26  
TG3  C39  C40  SING  N  N  27  
TG3  C01  C02  SING  N  N  28  
TG3  C25  O26  DOUB  N  N  29  
TG3  O18  C17  DOUB  N  N  30  
TG3  C17  N16  SING  N  N  31  
TG3  C02  O03  SING  N  N  32  
TG3  O03  C04  SING  N  N  33  
TG3  N16  C08  SING  N  N  34  
TG3  C06  C04  SING  N  N  35  
TG3  C06  C07  SING  N  N  36  
TG3  C04  O05  DOUB  N  N  37  
TG3  C08  C07  SING  N  N  38  
TG3  C08  C09  SING  N  N  39  
TG3  C11  C12  SING  N  N  40  
TG3  C11  C10  SING  N  N  41  
TG3  C12  N13  SING  N  N  42  
TG3  C10  C09  SING  N  N  43  
TG3  C10  C14  SING  N  N  44  
TG3  N13  C14  SING  N  N  45  
TG3  C14  O15  DOUB  N  N  46  
TG3  C01  H1   SING  N  N  47  
TG3  C01  H2   SING  N  N  48  
TG3  C01  H3   SING  N  N  49  
TG3  C02  H4   SING  N  N  50  
TG3  C02  H5   SING  N  N  51  
TG3  C06  H6   SING  N  N  52  
TG3  C06  H7   SING  N  N  53  
TG3  C07  H8   SING  N  N  54  
TG3  C07  H9   SING  N  N  55  
TG3  C08  H10  SING  N  N  56  
TG3  C09  H11  SING  N  N  57  
TG3  C09  H12  SING  N  N  58  
TG3  C10  H13  SING  N  N  59  
TG3  C11  H14  SING  N  N  60  
TG3  C11  H15  SING  N  N  61  
TG3  C12  H16  SING  N  N  62  
TG3  C12  H17  SING  N  N  63  
TG3  N13  H18  SING  N  N  64  
TG3  N16  H19  SING  N  N  65  
TG3  C19  H20  SING  N  N  66  
TG3  C20  H21  SING  N  N  67  
TG3  C20  H22  SING  N  N  68  
TG3  C21  H23  SING  N  N  69  
TG3  C22  H24  SING  N  N  70  
TG3  C22  H25  SING  N  N  71  
TG3  C22  H26  SING  N  N  72  
TG3  C23  H27  SING  N  N  73  
TG3  C23  H28  SING  N  N  74  
TG3  C23  H29  SING  N  N  75  
TG3  N24  H30  SING  N  N  76  
TG3  C27  H31  SING  N  N  77  
TG3  N28  H32  SING  N  N  78  
TG3  C32  H33  SING  N  N  79  
TG3  C32  H34  SING  N  N  80  
TG3  C34  H35  SING  N  N  81  
TG3  C35  H36  SING  N  N  82  
TG3  C36  H37  SING  N  N  83  
TG3  C37  H38  SING  N  N  84  
TG3  C38  H39  SING  N  N  85  
TG3  C39  H40  SING  N  N  86  
TG3  C40  H41  SING  N  N  87  
TG3  C40  H42  SING  N  N  88  
TG3  C40  H43  SING  N  N  89  
TG3  C43  H44  SING  N  N  90  
TG3  C43  H45  SING  N  N  91  
TG3  C43  H46  SING  N  N  92  
TG3  C44  H47  SING  N  N  93  
TG3  C44  H48  SING  N  N  94  
TG3  C44  H49  SING  N  N  95  
TG3  C45  H50  SING  N  N  96  
TG3  C45  H51  SING  N  N  97  
TG3  C45  H52  SING  N  N  98  
#   #
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
TG3  InChI             InChI                 1.03   "InChI=1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1"  
TG3  InChIKey          InChI                 1.03   GENYQFMDDNZIRG-UCWBBBRQSA-N  
TG3  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C"  
TG3  SMILES            CACTVS                3.385  "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C"  
TG3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2"  
TG3  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2ccccc2"  
#
_pdbx_chem_comp_identifier.comp_id          TG3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "ethyl (4~{R})-4-[[(2~{S})-4-methyl-2-[[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TG3  "Create component"  2020-06-05  PDBJ  
TG3  "Initial release"   2020-06-17  RCSB  
##
