data_K5T
#

_chem_comp.id                                   K5T
_chem_comp.name                                 "(2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H47 N11 O11"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-26
_chem_comp.pdbx_modified_date                   2019-10-11
_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                       701.729
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K5T
_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       6RJE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
K5T  C10  C1   C  0  1  N  N  N   8.758  18.379  -11.055   -8.645   0.116  -0.160  C10  K5T   1  
K5T  N12  N1   N  0  1  N  N  N   7.500  20.085   -9.901  -11.049  -0.219  -0.179  N12  K5T   2  
K5T  C13  C2   C  0  1  N  N  N   6.541  20.639  -10.800  -12.329   0.037   0.155  C13  K5T   3  
K5T  C17  C3   C  0  1  N  N  N   8.896  23.956   -8.735  -17.192  -0.458   0.262  C17  K5T   4  
K5T  C24  C4   C  0  1  N  N  N  17.714  12.348  -17.048    7.764   5.688   1.839  C24  K5T   5  
K5T  C28  C5   C  0  1  N  N  R  17.595  13.527  -17.989    8.089   5.170   0.437  C28  K5T   6  
K5T  C01  C6   C  0  1  N  N  N  10.714  12.356  -18.213    1.006   1.318  -0.198  C01  K5T   7  
K5T  N02  N2   N  0  1  N  N  N   9.878  13.265  -17.508   -0.281   1.796   0.313  N02  K5T   8  
K5T  C03  C7   C  0  1  N  N  N  10.331  13.910  -16.322   -1.423   1.182  -0.056  C03  K5T   9  
K5T  C04  C8   C  0  1  N  N  N   9.423  14.875  -15.584   -2.747   1.673   0.470  C04  K5T  10  
K5T  N05  N3   N  0  1  N  N  N  10.063  15.371  -14.417   -3.826   0.846  -0.076  N05  K5T  11  
K5T  C06  C9   C  0  1  N  N  N   9.377  16.212  -13.503   -5.106   1.103   0.259  C06  K5T  12  
K5T  O07  O1   O  0  1  N  N  N   8.220  16.523  -13.708   -5.365   2.018   1.012  O07  K5T  13  
K5T  C08  C10  C  0  1  N  N  N  10.109  16.721  -12.275   -6.216   0.252  -0.302  C08  K5T  14  
K5T  N09  N4   N  0  1  N  N  N   9.208  17.047  -11.232   -7.504   0.730   0.210  N09  K5T  15  
K5T  C11  C11  C  0  1  N  N  N   7.793  18.698   -9.932   -9.969   0.608   0.366  C11  K5T  16  
K5T  C14  C12  C  0  1  N  N  N   6.225  22.120  -10.790  -13.439  -0.813  -0.405  C14  K5T  17  
K5T  N15  N5   N  0  1  N  N  N   6.917  22.771   -9.738  -14.726  -0.336   0.106  N15  K5T  18  
K5T  C16  C13  C  0  1  N  N  N   8.226  23.285   -9.922  -15.868  -0.949  -0.264  C16  K5T  19  
K5T  N18  N6   N  0  1  N  N  N  10.085  24.659   -9.081  -18.274  -1.287  -0.285  N18  K5T  20  
K5T  O19  O2   O  0  1  N  N  N   8.787  23.184  -11.003  -15.830  -1.897  -1.020  O19  K5T  21  
K5T  O20  O3   O  0  1  N  N  N   5.970  19.918  -11.594  -12.587   0.952   0.908  O20  K5T  22  
K5T  O21  O4   O  0  1  N  N  N   9.144  19.258  -11.801   -8.608  -0.828  -0.920  O21  K5T  23  
K5T  O22  O5   O  0  1  N  N  N  11.448  13.693  -15.890   -1.385   0.234  -0.812  O22  K5T  24  
K5T  C23  C14  C  0  1  N  N  N  10.982  12.842  -19.622    2.133   2.181   0.372  C23  K5T  25  
K5T  O25  O6   O  0  1  N  N  N  17.994  15.547  -16.740    9.118   7.290  -0.301  O25  K5T  26  
K5T  O26  O7   O  0  1  N  N  N  19.607  14.847  -18.024    7.464   6.405  -1.470  O26  K5T  27  
K5T  C27  C15  C  0  1  N  N  N  18.445  14.703  -17.559    8.200   6.334  -0.515  C27  K5T  28  
K5T  N29  N7   N  0  1  N  N  N  16.233  13.913  -18.148    7.022   4.273  -0.012  N29  K5T  29  
K5T  O30  O8   O  0  1  N  N  N  16.483  14.621  -20.324    7.953   2.542   1.018  O30  K5T  30  
K5T  C31  C16  C  0  1  N  N  N  15.747  14.463  -19.370    7.047   2.970   0.335  C31  K5T  31  
K5T  O32  O9   O  0  1  N  N  N  14.601  17.617  -19.324    7.533   0.233  -1.337  O32  K5T  32  
K5T  N33  N8   N  0  1  N  N  N  15.495  20.350  -24.174   10.743  -3.812  -1.220  N33  K5T  33  
K5T  O34  O10  O  0  1  N  N  N  15.901  21.036  -22.034    9.232  -5.373  -1.669  O34  K5T  34  
K5T  C35  C17  C  0  1  N  N  N  15.093  20.626  -22.844    9.513  -4.347  -1.087  C35  K5T  35  
K5T  O36  O11  O  0  1  N  N  N  12.809  22.322  -24.283    7.966  -5.782   1.378  O36  K5T  36  
K5T  C37  C18  C  0  1  N  N  N  13.136  24.778  -21.877    4.721  -5.527   1.366  C37  K5T  37  
K5T  N38  N9   N  0  1  N  N  N  10.903  23.845  -22.083    6.028  -7.591   1.198  N38  K5T  38  
K5T  C39  C19  C  0  1  N  N  S  12.169  23.971  -22.719    5.800  -6.277   0.582  C39  K5T  39  
K5T  C40  C20  C  0  1  N  N  N  12.716  22.614  -23.106    7.081  -5.483   0.604  C40  K5T  40  
K5T  N41  N10  N  0  1  N  N  N  13.117  21.695  -22.094    7.242  -4.442  -0.236  N41  K5T  41  
K5T  C42  C21  C  0  1  N  N  R  13.651  20.420  -22.430    8.488  -3.670  -0.215  C42  K5T  42  
K5T  C43  C22  C  0  1  N  N  N  13.515  19.444  -21.274    8.222  -2.259  -0.742  C43  K5T  43  
K5T  C44  C23  C  0  1  N  N  N  14.062  18.066  -21.596    7.276  -1.528   0.213  C44  K5T  44  
K5T  C45  C24  C  0  1  N  N  N  14.278  17.159  -20.401    7.014  -0.137  -0.305  C45  K5T  45  
K5T  N46  N11  N  0  1  N  N  N  14.105  15.761  -20.567    6.203   0.695   0.377  N46  K5T  46  
K5T  C47  C25  C  0  1  N  N  S  14.292  14.854  -19.491    5.949   2.047  -0.127  C47  K5T  47  
K5T  C48  C26  C  0  1  N  N  N  13.383  13.656  -19.667    4.605   2.546   0.407  C48  K5T  48  
K5T  C49  C27  C  0  1  N  N  N  11.915  14.032  -19.671    3.477   1.682  -0.162  C49  K5T  49  
K5T  H1   H1   H  0  1  N  N  N   7.968  20.678   -9.246  -10.842  -0.951  -0.781  H1   K5T  50  
K5T  H2   H2   H  0  1  N  N  N   8.186  24.669   -8.291  -17.198  -0.524   1.350  H2   K5T  51  
K5T  H3   H3   H  0  1  N  N  N   9.151  23.183   -7.995  -17.340   0.579  -0.040  H3   K5T  52  
K5T  H4   H4   H  0  1  N  N  N  18.773  12.069  -16.941    8.558   6.356   2.173  H4   K5T  53  
K5T  H5   H5   H  0  1  N  N  N  17.306  12.622  -16.064    6.819   6.231   1.816  H5   K5T  54  
K5T  H6   H6   H  0  1  N  N  N  17.149  11.496  -17.455    7.684   4.847   2.528  H6   K5T  55  
K5T  H7   H7   H  0  1  N  N  N  17.973  13.197  -18.968    9.035   4.628   0.460  H7   K5T  56  
K5T  H8   H8   H  0  1  N  N  N  10.219  11.375  -18.260    1.155   0.281   0.104  H8   K5T  57  
K5T  H9   H9   H  0  1  N  N  N  11.670  12.259  -17.678    1.012   1.384  -1.286  H9   K5T  58  
K5T  H10  H10  H  0  1  N  N  N   8.958  13.454  -17.850   -0.312   2.553   0.918  H10  K5T  59  
K5T  H11  H11  H  0  1  N  N  N   9.176  15.718  -16.247   -2.753   1.607   1.558  H11  K5T  60  
K5T  H12  H12  H  0  1  N  N  N   8.499  14.353  -15.295   -2.895   2.710   0.168  H12  K5T  61  
K5T  H13  H13  H  0  1  N  N  N  11.015  15.123  -14.236   -3.619   0.115  -0.678  H13  K5T  62  
K5T  H14  H14  H  0  1  N  N  N  10.799  15.941  -11.921   -6.211   0.318  -1.390  H14  K5T  63  
K5T  H15  H15  H  0  1  N  N  N  10.681  17.620  -12.547   -6.068  -0.785   0.000  H15  K5T  64  
K5T  H16  H16  H  0  1  N  N  N   8.886  16.330  -10.614   -7.534   1.488   0.814  H16  K5T  65  
K5T  H17  H17  H  0  1  N  N  N   6.860  18.135  -10.087   -9.975   0.541   1.454  H17  K5T  66  
K5T  H18  H18  H  0  1  N  N  N   8.245  18.403   -8.973  -10.118   1.644   0.064  H18  K5T  67  
K5T  H19  H19  H  0  1  N  N  N   6.530  22.561  -11.750  -13.433  -0.747  -1.493  H19  K5T  68  
K5T  H20  H20  H  0  1  N  N  N   5.143  22.258  -10.650  -13.290  -1.850  -0.104  H20  K5T  69  
K5T  H21  H21  H  0  1  N  N  N   6.473  22.870   -8.847  -14.757   0.422   0.711  H21  K5T  70  
K5T  H22  H22  H  0  1  N  N  N  10.477  25.076   -8.261  -19.173  -0.978   0.054  H22  K5T  71  
K5T  H24  H24  H  0  1  N  N  N  10.745  24.022   -9.478  -18.250  -1.294  -1.293  H24  K5T  72  
K5T  H25  H25  H  0  1  N  N  N  10.025  13.128  -20.082    1.985   3.218   0.070  H25  K5T  73  
K5T  H26  H26  H  0  1  N  N  N  11.433  12.019  -20.196    2.127   2.115   1.460  H26  K5T  74  
K5T  H27  H27  H  0  1  N  N  N  18.648  16.218  -16.583    9.151   8.016  -0.939  H27  K5T  75  
K5T  H28  H28  H  0  1  N  N  N  15.601  13.795  -17.382    6.298   4.616  -0.558  H28  K5T  76  
K5T  H29  H29  H  0  1  N  N  N  16.446  20.492  -24.449   10.968  -2.992  -0.755  H29  K5T  77  
K5T  H30  H30  H  0  1  N  N  N  14.828  20.013  -24.838   11.403  -4.248  -1.782  H30  K5T  78  
K5T  H31  H31  H  0  1  N  N  N  12.684  25.750  -21.628    5.048  -5.393   2.397  H31  K5T  79  
K5T  H32  H32  H  0  1  N  N  N  13.360  24.230  -20.950    4.552  -4.552   0.909  H32  K5T  80  
K5T  H33  H33  H  0  1  N  N  N  14.066  24.940  -22.441    3.795  -6.101   1.350  H33  K5T  81  
K5T  H34  H34  H  0  1  N  N  N  10.561  24.752  -21.837    6.689  -8.132   0.661  H34  K5T  82  
K5T  H35  H35  H  0  1  N  N  N  10.258  23.405  -22.708    6.332  -7.494   2.155  H35  K5T  83  
K5T  H37  H37  H  0  1  N  N  N  12.021  24.531  -23.654    5.473  -6.411  -0.449  H37  K5T  84  
K5T  H38  H38  H  0  1  N  N  N  13.022  21.950  -21.132    6.535  -4.203  -0.855  H38  K5T  85  
K5T  H39  H39  H  0  1  N  N  N  13.102  20.010  -23.291    8.862  -3.612   0.807  H39  K5T  86  
K5T  H40  H40  H  0  1  N  N  N  14.063  19.846  -20.409    9.163  -1.713  -0.809  H40  K5T  87  
K5T  H41  H41  H  0  1  N  N  N  12.449  19.348  -21.020    7.765  -2.319  -1.729  H41  K5T  88  
K5T  H42  H42  H  0  1  N  N  N  13.354  17.570  -22.276    6.335  -2.073   0.281  H42  K5T  89  
K5T  H43  H43  H  0  1  N  N  N  15.029  18.195  -22.104    7.733  -1.467   1.201  H43  K5T  90  
K5T  H44  H44  H  0  1  N  N  N  13.845  15.405  -21.465    5.789   0.400   1.203  H44  K5T  91  
K5T  H45  H45  H  0  1  N  N  N  14.004  15.353  -18.554    5.923   2.029  -1.217  H45  K5T  92  
K5T  H46  H46  H  0  1  N  N  N  13.564  12.952  -18.841    4.599   2.480   1.495  H46  K5T  93  
K5T  H47  H47  H  0  1  N  N  N  13.624  13.169  -20.623    4.456   3.583   0.105  H47  K5T  94  
K5T  H48  H48  H  0  1  N  N  N  11.716  14.665  -18.794    3.626   0.646   0.139  H48  K5T  95  
K5T  H49  H49  H  0  1  N  N  N  11.705  14.601  -20.589    3.483   1.749  -1.250  H49  K5T  96  
#   #
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
K5T  O36  C40  DOUB  N  N   1  
K5T  N33  C35  SING  N  N   2  
K5T  C40  C39  SING  N  N   3  
K5T  C40  N41  SING  N  N   4  
K5T  C35  C42  SING  N  N   5  
K5T  C35  O34  DOUB  N  N   6  
K5T  C39  N38  SING  N  N   7  
K5T  C39  C37  SING  N  N   8  
K5T  C42  N41  SING  N  N   9  
K5T  C42  C43  SING  N  N  10  
K5T  C44  C43  SING  N  N  11  
K5T  C44  C45  SING  N  N  12  
K5T  N46  C45  SING  N  N  13  
K5T  N46  C47  SING  N  N  14  
K5T  C45  O32  DOUB  N  N  15  
K5T  O30  C31  DOUB  N  N  16  
K5T  C49  C48  SING  N  N  17  
K5T  C49  C23  SING  N  N  18  
K5T  C48  C47  SING  N  N  19  
K5T  C23  C01  SING  N  N  20  
K5T  C47  C31  SING  N  N  21  
K5T  C31  N29  SING  N  N  22  
K5T  C01  N02  SING  N  N  23  
K5T  N29  C28  SING  N  N  24  
K5T  O26  C27  DOUB  N  N  25  
K5T  C28  C27  SING  N  N  26  
K5T  C28  C24  SING  N  N  27  
K5T  C27  O25  SING  N  N  28  
K5T  N02  C03  SING  N  N  29  
K5T  C03  O22  DOUB  N  N  30  
K5T  C03  C04  SING  N  N  31  
K5T  C04  N05  SING  N  N  32  
K5T  N05  C06  SING  N  N  33  
K5T  O07  C06  DOUB  N  N  34  
K5T  C06  C08  SING  N  N  35  
K5T  C08  N09  SING  N  N  36  
K5T  O21  C10  DOUB  N  N  37  
K5T  O20  C13  DOUB  N  N  38  
K5T  N09  C10  SING  N  N  39  
K5T  C10  C11  SING  N  N  40  
K5T  O19  C16  DOUB  N  N  41  
K5T  C13  C14  SING  N  N  42  
K5T  C13  N12  SING  N  N  43  
K5T  C14  N15  SING  N  N  44  
K5T  C11  N12  SING  N  N  45  
K5T  C16  N15  SING  N  N  46  
K5T  C16  C17  SING  N  N  47  
K5T  N18  C17  SING  N  N  48  
K5T  N12  H1   SING  N  N  49  
K5T  C17  H2   SING  N  N  50  
K5T  C17  H3   SING  N  N  51  
K5T  C24  H4   SING  N  N  52  
K5T  C24  H5   SING  N  N  53  
K5T  C24  H6   SING  N  N  54  
K5T  C28  H7   SING  N  N  55  
K5T  C01  H8   SING  N  N  56  
K5T  C01  H9   SING  N  N  57  
K5T  N02  H10  SING  N  N  58  
K5T  C04  H11  SING  N  N  59  
K5T  C04  H12  SING  N  N  60  
K5T  N05  H13  SING  N  N  61  
K5T  C08  H14  SING  N  N  62  
K5T  C08  H15  SING  N  N  63  
K5T  N09  H16  SING  N  N  64  
K5T  C11  H17  SING  N  N  65  
K5T  C11  H18  SING  N  N  66  
K5T  C14  H19  SING  N  N  67  
K5T  C14  H20  SING  N  N  68  
K5T  N15  H21  SING  N  N  69  
K5T  N18  H22  SING  N  N  70  
K5T  N18  H24  SING  N  N  71  
K5T  C23  H25  SING  N  N  72  
K5T  C23  H26  SING  N  N  73  
K5T  O25  H27  SING  N  N  74  
K5T  N29  H28  SING  N  N  75  
K5T  N33  H29  SING  N  N  76  
K5T  N33  H30  SING  N  N  77  
K5T  C37  H31  SING  N  N  78  
K5T  C37  H32  SING  N  N  79  
K5T  C37  H33  SING  N  N  80  
K5T  N38  H34  SING  N  N  81  
K5T  N38  H35  SING  N  N  82  
K5T  C39  H37  SING  N  N  83  
K5T  N41  H38  SING  N  N  84  
K5T  C42  H39  SING  N  N  85  
K5T  C43  H40  SING  N  N  86  
K5T  C43  H41  SING  N  N  87  
K5T  C44  H42  SING  N  N  88  
K5T  C44  H43  SING  N  N  89  
K5T  N46  H44  SING  N  N  90  
K5T  C47  H45  SING  N  N  91  
K5T  C48  H46  SING  N  N  92  
K5T  C48  H47  SING  N  N  93  
K5T  C49  H48  SING  N  N  94  
K5T  C49  H49  SING  N  N  95  
#   #
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
K5T  InChI             InChI                 1.03   "InChI=1S/C27H47N11O11/c1-14(29)25(46)38-16(24(30)45)6-7-18(39)37-17(26(47)36-15(2)27(48)49)5-3-4-8-31-20(41)10-33-22(43)12-35-23(44)13-34-21(42)11-32-19(40)9-28/h14-17H,3-13,28-29H2,1-2H3,(H2,30,45)(H,31,41)(H,32,40)(H,33,43)(H,34,42)(H,35,44)(H,36,47)(H,37,39)(H,38,46)(H,48,49)/t14-,15+,16+,17-/m0/s1"  
K5T  InChIKey          InChI                 1.03   HUYIRRKHPBSVEV-HZMVEIRTSA-N  
K5T  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(O)=O)C(N)=O"  
K5T  SMILES            CACTVS                3.385  "C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[CH](C)C(O)=O)C(N)=O"  
K5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N)N"  
K5T  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)O)C(=O)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          K5T
_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       "(2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K5T  "Create component"  2019-04-26  PDBE  
K5T  "Initial release"   2019-10-16  RCSB  
##
