data_PRDCC_002319
# 
_chem_comp.id                                    PRD_002319 
_chem_comp.name                                  "(6D6)PPKRIA(NH2), DC100-1" 
_chem_comp.formula                               "C48 H84 N18 O11" 
_chem_comp.formula_weight                        1089.295 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_002319 C1  C1  C 0 1 N N N 26.812 -12.212 -0.656  -4.617  3.629  0.191  6D6 1 C1   polymer 1 1 1   ? ? ? 
PRD_002319 C2  C2  C 0 1 N N N 28.082 -12.280 0.269   -5.519  2.594  0.865  6D6 1 C2   polymer 1 1 2   ? ? ? 
PRD_002319 C3  C3  C 0 1 N N N 28.185 -13.672 0.933   -6.923  2.669  0.260  6D6 1 C3   polymer 1 1 3   ? ? ? 
PRD_002319 C4  C4  C 0 1 N N N 29.968 -13.044 2.513   -8.000  2.004  2.324  6D6 1 C4   polymer 1 1 4   ? ? ? 
PRD_002319 C5  C5  C 0 1 N N S 32.268 -13.820 2.840   -8.648  1.079  4.553  6D6 1 C5   polymer 1 1 5   ? ? ? 
PRD_002319 C6  C6  C 0 1 N N N 27.671 -12.827 3.239   -9.069  1.551  0.199  6D6 1 C6   polymer 1 1 6   ? ? ? 
PRD_002319 C7  C7  C 0 1 N N S 27.137 -14.821 4.825   -10.179 0.702  -1.891 6D6 1 C7   polymer 1 1 7   ? ? ? 
PRD_002319 C8  C8  C 0 1 Y N N 24.431 -11.974 6.658   -9.243  -3.225 0.010  6D6 1 C8   polymer 1 1 8   ? ? ? 
PRD_002319 C9  C9  C 0 1 Y N N 24.749 -11.054 8.614   -9.503  -5.025 -1.170 6D6 1 C9   polymer 1 1 9   ? ? ? 
PRD_002319 N1  N1  N 0 1 N N N 28.604 -13.558 2.370   -7.789  1.675  0.908  6D6 1 N2   polymer 1 1 10  ? ? ? 
PRD_002319 C10 C10 C 0 1 N N N 30.817 -14.330 2.797   -8.551  0.779  3.056  6D6 1 C10  polymer 1 1 11  ? ? ? 
PRD_002319 N2  N2  N 0 1 N N N 32.308 -12.487 3.348   -7.303  1.313  5.094  6D6 1 N3   polymer 1 1 12  ? ? ? 
PRD_002319 C11 C11 C 0 1 N N N 32.863 -13.883 1.395   -9.278  -0.093 5.261  6D6 1 C11  polymer 1 1 13  ? ? ? 
PRD_002319 O1  O1  O 0 1 N N N 33.115 -12.799 0.770   -8.590  -0.854 5.899  6D6 1 O1   polymer 1 1 14  ? ? ? 
PRD_002319 O2  O2  O 0 1 N N N 33.127 -14.996 0.901   -10.603 -0.292 5.182  6D6 1 O2   polymer 1 1 15  ? ? ? 
PRD_002319 C12 C12 C 0 1 N N R 27.804 -13.429 4.658   -8.866  0.745  -1.085 6D6 1 C12  polymer 1 1 16  ? ? ? 
PRD_002319 O3  O3  O 0 1 N N N 27.143 -12.559 5.483   -8.518  -0.612 -0.761 6D6 1 O3   polymer 1 1 17  ? ? ? 
PRD_002319 C13 C13 C 0 1 N N R 26.490 -13.459 6.605   -9.104  -1.451 -1.779 6D6 1 C13  polymer 1 1 18  ? ? ? 
PRD_002319 C14 C14 C 0 1 N N R 26.013 -14.476 5.829   -10.493 -0.808 -2.024 6D6 1 C14  polymer 1 1 19  ? ? ? 
PRD_002319 O4  O4  O 0 1 N N N 25.776 -15.633 6.678   -10.973 -1.115 -3.334 6D6 1 O4   polymer 1 1 20  ? ? ? 
PRD_002319 O5  O5  O 0 1 N N N 27.999 -15.784 5.321   -9.994  1.290  -3.180 6D6 1 O5   polymer 1 1 21  ? ? ? 
PRD_002319 N3  N3  N 0 1 Y N N 25.570 -12.482 7.172   -9.250  -2.826 -1.293 6D6 1 N4   polymer 1 1 22  ? ? ? 
PRD_002319 N4  N4  N 0 1 Y N N 23.918 -11.102 7.539   -9.392  -4.516 0.080  6D6 1 N5   polymer 1 1 23  ? ? ? 
PRD_002319 C15 C15 C 0 1 Y N N 24.751 -10.354 9.808   -9.680  -6.315 -1.700 6D6 1 C15  polymer 1 1 24  ? ? ? 
PRD_002319 N5  N5  N 0 1 N N N 23.772 -9.448  10.205  -9.771  -7.417 -0.867 6D6 1 N6   polymer 1 1 25  ? ? ? 
PRD_002319 N6  N6  N 0 1 Y N N 25.743 -10.519 10.697  -9.759  -6.452 -3.019 6D6 1 N7   polymer 1 1 26  ? ? ? 
PRD_002319 C16 C16 C 0 1 Y N N 26.734 -11.390 10.456  -9.675  -5.407 -3.822 6D6 1 C16  polymer 1 1 27  ? ? ? 
PRD_002319 N7  N7  N 0 1 Y N N 26.780 -12.104 9.304   -9.501  -4.182 -3.371 6D6 1 N8   polymer 1 1 28  ? ? ? 
PRD_002319 C17 C17 C 0 1 Y N N 25.769 -11.921 8.379   -9.419  -3.946 -2.066 6D6 1 C17  polymer 1 1 29  ? ? ? 
PRD_002319 N8  N8  N 0 1 N N N 26.932 -11.396 -1.830  -3.270  3.557  0.771  PRO 2 N    polymer 1 1 30  ? ? ? 
PRD_002319 C18 C18 C 0 1 N N S 27.844 -11.532 -2.966  -2.314  4.366  -0.008 PRO 2 CA   polymer 1 1 31  ? ? ? 
PRD_002319 C19 C19 C 0 1 N N N 27.959 -10.263 -3.823  -1.247  3.477  -0.593 PRO 2 C    polymer 1 1 32  ? ? ? 
PRD_002319 O6  O6  O 0 1 N N N 27.194 -9.349  -3.626  -1.272  2.283  -0.385 PRO 2 O    polymer 1 1 33  ? ? ? 
PRD_002319 C20 C20 C 0 1 N N N 27.137 -12.589 -3.825  -1.677  5.382  0.963  PRO 2 CB   polymer 1 1 34  ? ? ? 
PRD_002319 C21 C21 C 0 1 N N N 25.686 -12.360 -3.587  -1.886  4.719  2.350  PRO 2 CG   polymer 1 1 35  ? ? ? 
PRD_002319 C22 C22 C 0 1 N N N 25.533 -11.541 -2.283  -3.268  4.043  2.168  PRO 2 CD   polymer 1 1 36  ? ? ? 
PRD_002319 N9  N9  N 0 1 N N N 28.895 -10.230 -4.768  -0.265  4.010  -1.346 PRO 3 N    polymer 1 1 37  ? ? ? 
PRD_002319 C23 C23 C 0 1 N N S 28.756 -9.283  -5.881  0.834   3.262  -1.975 PRO 3 CA   polymer 1 1 38  ? ? ? 
PRD_002319 C24 C24 C 0 1 N N N 27.439 -9.569  -6.574  1.639   2.550  -0.919 PRO 3 C    polymer 1 1 39  ? ? ? 
PRD_002319 O7  O7  O 0 1 N N N 26.906 -10.681 -6.498  1.332   2.652  0.250  PRO 3 O    polymer 1 1 40  ? ? ? 
PRD_002319 C25 C25 C 0 1 N N N 29.948 -9.615  -6.789  1.723   4.286  -2.711 PRO 3 CB   polymer 1 1 41  ? ? ? 
PRD_002319 C26 C26 C 0 1 N N N 30.296 -11.003 -6.442  1.393   5.617  -1.986 PRO 3 CG   polymer 1 1 42  ? ? ? 
PRD_002319 C27 C27 C 0 1 N N N 29.936 -11.243 -5.020  -0.118  5.438  -1.682 PRO 3 CD   polymer 1 1 43  ? ? ? 
PRD_002319 N10 N10 N 0 1 N N N 26.873 -8.543  -7.212  2.701   1.800  -1.273 LYS 4 N    polymer 1 1 44  ? ? ? 
PRD_002319 C28 C28 C 0 1 N N S 25.596 -8.816  -7.853  3.484   1.107  -0.247 LYS 4 CA   polymer 1 1 45  ? ? ? 
PRD_002319 C29 C29 C 0 1 N N N 25.342 -7.910  -9.055  4.884   0.874  -0.755 LYS 4 C    polymer 1 1 46  ? ? ? 
PRD_002319 O8  O8  O 0 1 N N N 25.894 -6.809  -9.183  5.196   1.249  -1.865 LYS 4 O    polymer 1 1 47  ? ? ? 
PRD_002319 C30 C30 C 0 1 N N N 24.448 -8.749  -6.861  2.828   -0.236 0.075  LYS 4 CB   polymer 1 1 48  ? ? ? 
PRD_002319 C31 C31 C 0 1 N N N 24.433 -7.494  -6.093  1.456   0.005  0.707  LYS 4 CG   polymer 1 1 49  ? ? ? 
PRD_002319 C32 C32 C 0 1 N N N 23.327 -7.535  -5.037  0.799   -1.339 1.030  LYS 4 CD   polymer 1 1 50  ? ? ? 
PRD_002319 C33 C33 C 0 1 N N N 23.533 -8.605  -3.954  -0.573  -1.098 1.662  LYS 4 CE   polymer 1 1 51  ? ? ? 
PRD_002319 N11 N11 N 1 1 N N N 22.459 -8.527  -2.914  -1.203  -2.388 1.971  LYS 4 NZ   polymer 1 1 52  ? ? ? 
PRD_002319 N12 N12 N 0 1 N N N 24.445 -8.393  -9.909  5.788   0.249  0.025  ARG 5 N    polymer 1 1 53  ? ? ? 
PRD_002319 C34 C34 C 0 1 N N S 24.065 -7.667  -11.112 7.149   0.022  -0.469 ARG 5 CA   polymer 1 1 54  ? ? ? 
PRD_002319 C35 C35 C 0 1 N N N 23.368 -6.360  -10.776 7.752   -1.160 0.245  ARG 5 C    polymer 1 1 55  ? ? ? 
PRD_002319 O9  O9  O 0 1 N N N 22.498 -6.282  -9.892  7.109   -1.754 1.084  ARG 5 O    polymer 1 1 56  ? ? ? 
PRD_002319 C36 C36 C 0 1 N N N 23.085 -8.513  -11.940 8.000   1.265  -0.207 ARG 5 CB   polymer 1 1 57  ? ? ? 
PRD_002319 C37 C37 C 0 1 N N N 23.669 -9.651  -12.749 7.461   2.436  -1.031 ARG 5 CG   polymer 1 1 58  ? ? ? 
PRD_002319 C38 C38 C 0 1 N N N 22.536 -10.419 -13.527 8.313   3.680  -0.769 ARG 5 CD   polymer 1 1 59  ? ? ? 
PRD_002319 N13 N13 N 0 1 N N N 21.202 -9.857  -13.275 7.796   4.801  -1.558 ARG 5 NE   polymer 1 1 60  ? ? ? 
PRD_002319 C39 C39 C 0 1 N N N 20.377 -9.364  -14.202 8.402   6.025  -1.485 ARG 5 CZ   polymer 1 1 61  ? ? ? 
PRD_002319 N14 N14 N 0 1 N N N 20.707 -9.376  -15.491 9.462   6.198  -0.697 ARG 5 NH1  polymer 1 1 62  ? ? ? 
PRD_002319 N15 N15 N 1 1 N N N 19.204 -8.866  -13.835 7.932   7.044  -2.203 ARG 5 NH2  polymer 1 1 63  ? ? ? 
PRD_002319 N16 N16 N 0 1 N N N 23.770 -5.316  -11.490 9.006   -1.557 -0.048 ILE 6 N    polymer 1 1 64  ? ? ? 
PRD_002319 C40 C40 C 0 1 N N S 23.107 -4.018  -11.418 9.592   -2.706 0.646  ILE 6 CA   polymer 1 1 65  ? ? ? 
PRD_002319 C41 C41 C 0 1 N N N 21.633 -4.207  -11.725 11.095  -2.588 0.633  ILE 6 C    polymer 1 1 66  ? ? ? 
PRD_002319 O10 O10 O 0 1 N N N 21.260 -4.686  -12.803 11.624  -1.638 0.095  ILE 6 O    polymer 1 1 67  ? ? ? 
PRD_002319 C42 C42 C 0 1 N N S 23.801 -3.047  -12.385 9.176   -3.997 -0.061 ILE 6 CB   polymer 1 1 68  ? ? ? 
PRD_002319 C43 C43 C 0 1 N N N 24.974 -2.378  -11.669 9.672   -3.968 -1.508 ILE 6 CG1  polymer 1 1 69  ? ? ? 
PRD_002319 C44 C44 C 0 1 N N N 22.816 -2.077  -13.017 7.650   -4.116 -0.047 ILE 6 CG2  polymer 1 1 70  ? ? ? 
PRD_002319 C45 C45 C 0 1 N N N 25.927 -1.655  -12.628 9.365   -5.308 -2.179 ILE 6 CD1  polymer 1 1 71  ? ? ? 
PRD_002319 N17 N17 N 0 1 N N N 20.781 -3.848  -10.767 11.851  -3.538 1.217  ALA 7 N    polymer 1 1 72  ? ? ? 
PRD_002319 C46 C46 C 0 1 N N S 19.352 -4.118  -10.890 13.311  -3.424 1.204  ALA 7 CA   polymer 1 1 73  ? ? ? 
PRD_002319 C47 C47 C 0 1 N N N 18.700 -3.060  -11.787 13.924  -4.794 1.333  ALA 7 C    polymer 1 1 74  ? ? ? 
PRD_002319 O11 O11 O 0 1 N N N 19.067 -1.879  -11.749 13.211  -5.771 1.427  ALA 7 O    polymer 1 1 75  ? ? ? 
PRD_002319 C48 C48 C 0 1 N N N 18.688 -4.173  -9.504  13.765  -2.550 2.375  ALA 7 CB   polymer 1 1 76  ? ? ? 
PRD_002319 N18 N18 N 0 1 N N N 17.742 -3.494  -12.601 15.264  -4.935 1.344  NH2 8 N    polymer 1 1 77  ? ? ? 
PRD_002319 H1  H1  H 0 1 N N N 26.577 -13.236 -0.981  -4.563  3.423  -0.878 6D6 1 H1   polymer 1 1 78  ? ? ? 
PRD_002319 H2  H2  H 0 1 N N N 25.979 -11.817 -0.056  -5.028  4.627  0.348  6D6 1 H2   polymer 1 1 79  ? ? ? 
PRD_002319 H3  H3  H 0 1 N N N 28.982 -12.099 -0.336  -5.109  1.597  0.708  6D6 1 H3   polymer 1 1 80  ? ? ? 
PRD_002319 H4  H4  H 0 1 N N N 28.004 -11.510 1.050   -5.573  2.800  1.934  6D6 1 H4   polymer 1 1 81  ? ? ? 
PRD_002319 H5  H5  H 0 1 N N N 27.204 -14.167 0.883   -7.333  3.666  0.418  6D6 1 H5   polymer 1 1 82  ? ? ? 
PRD_002319 H6  H6  H 0 1 N N N 28.927 -14.275 0.389   -6.869  2.463  -0.809 6D6 1 H6   polymer 1 1 83  ? ? ? 
PRD_002319 H7  H7  H 0 1 N N N 30.301 -12.550 1.588   -7.053  2.300  2.774  6D6 1 H7   polymer 1 1 84  ? ? ? 
PRD_002319 H8  H8  H 0 1 N N N 30.035 -12.336 3.352   -8.713  2.825  2.404  6D6 1 H8   polymer 1 1 85  ? ? ? 
PRD_002319 H9  H9  H 0 1 N N N 32.856 -14.489 3.485   -9.261  1.968  4.706  6D6 1 H9   polymer 1 1 86  ? ? ? 
PRD_002319 H10 H10 H 0 1 N N N 26.641 -12.948 2.873   -9.790  1.041  0.838  6D6 1 H10  polymer 1 1 87  ? ? ? 
PRD_002319 H11 H11 H 0 1 N N N 27.931 -11.758 3.257   -9.444  2.544  -0.050 6D6 1 H11  polymer 1 1 88  ? ? ? 
PRD_002319 H12 H12 H 0 1 N N N 26.690 -15.128 3.868   -10.975 1.213  -1.350 6D6 1 H12  polymer 1 1 89  ? ? ? 
PRD_002319 H13 H13 H 0 1 N N N 24.004 -12.227 5.699   -9.127  -2.568 0.859  6D6 1 H13  polymer 1 1 90  ? ? ? 
PRD_002319 H14 H14 H 0 1 N N N 30.533 -14.781 3.759   -9.541  0.539  2.668  6D6 1 H18  polymer 1 1 91  ? ? ? 
PRD_002319 H15 H15 H 0 1 N N N 30.687 -15.069 1.993   -7.884  -0.069 2.898  6D6 1 H19  polymer 1 1 92  ? ? ? 
PRD_002319 H16 H16 H 0 1 N N N 33.255 -12.167 3.371   -7.345  1.577  6.067  6D6 1 H20  polymer 1 1 93  ? ? ? 
PRD_002319 H17 H17 H 0 1 N N N 31.768 -11.888 2.756   -6.715  0.503  4.964  6D6 1 H21  polymer 1 1 94  ? ? ? 
PRD_002319 H18 H18 H 0 1 N N N 33.518 -14.878 0.043   -10.961 -1.057 5.653  6D6 1 H23  polymer 1 1 95  ? ? ? 
PRD_002319 H19 H19 H 0 1 N N N 28.870 -13.508 4.918   -8.077  1.198  -1.686 6D6 1 H24  polymer 1 1 96  ? ? ? 
PRD_002319 H20 H20 H 0 1 N N N 27.253 -13.778 7.330   -8.504  -1.427 -2.689 6D6 1 H25  polymer 1 1 97  ? ? ? 
PRD_002319 H21 H21 H 0 1 N N N 25.101 -14.195 5.282   -11.208 -1.126 -1.265 6D6 1 H26  polymer 1 1 98  ? ? ? 
PRD_002319 H22 H22 H 0 1 N N N 25.443 -16.350 6.151   -11.839 -0.735 -3.535 6D6 1 H27  polymer 1 1 99  ? ? ? 
PRD_002319 H23 H23 H 0 1 N N N 28.673 -15.968 4.677   -10.789 1.290  -3.730 6D6 1 H28  polymer 1 1 100 ? ? ? 
PRD_002319 H24 H24 H 0 1 N N N 24.002 -9.081  11.106  -9.893  -8.302 -1.245 6D6 1 H29  polymer 1 1 101 ? ? ? 
PRD_002319 H25 H25 H 0 1 N N N 23.722 -8.700  9.543   -9.711  -7.304 0.095  6D6 1 H30  polymer 1 1 102 ? ? ? 
PRD_002319 H26 H26 H 0 1 N N N 27.511 -11.525 11.194  -9.744  -5.563 -4.888 6D6 1 H31  polymer 1 1 103 ? ? ? 
PRD_002319 H27 H27 H 0 1 N N N 28.838 -11.884 -2.654  -2.838  4.891  -0.807 PRO 2 HA   polymer 1 1 104 ? ? ? 
PRD_002319 H28 H28 H 0 1 N N N 27.382 -12.452 -4.889  -0.615  5.505  0.750  PRO 2 HB2  polymer 1 1 105 ? ? ? 
PRD_002319 H29 H29 H 0 1 N N N 27.427 -13.602 -3.510  -2.194  6.341  0.912  PRO 2 HB3  polymer 1 1 106 ? ? ? 
PRD_002319 H30 H30 H 0 1 N N N 25.254 -11.801 -4.430  -1.112  3.979  2.549  PRO 2 HG2  polymer 1 1 107 ? ? ? 
PRD_002319 H31 H31 H 0 1 N N N 25.169 -13.325 -3.483  -1.920  5.469  3.140  PRO 2 HG3  polymer 1 1 108 ? ? ? 
PRD_002319 H32 H32 H 0 1 N N N 24.929 -12.084 -1.541  -4.068  4.767  2.319  PRO 2 HD2  polymer 1 1 109 ? ? ? 
PRD_002319 H33 H33 H 0 1 N N N 25.076 -10.560 -2.481  -3.375  3.207  2.860  PRO 2 HD3  polymer 1 1 110 ? ? ? 
PRD_002319 H34 H34 H 0 1 N N N 28.805 -8.239  -5.538  0.432   2.539  -2.685 PRO 3 HA   polymer 1 1 111 ? ? ? 
PRD_002319 H35 H35 H 0 1 N N N 29.664 -9.538  -7.849  2.777   4.035  -2.596 PRO 3 HB2  polymer 1 1 112 ? ? ? 
PRD_002319 H36 H36 H 0 1 N N N 30.792 -8.940  -6.586  1.452   4.344  -3.766 PRO 3 HB3  polymer 1 1 113 ? ? ? 
PRD_002319 H37 H37 H 0 1 N N N 29.738 -11.697 -7.087  1.971   5.715  -1.067 PRO 3 HG2  polymer 1 1 114 ? ? ? 
PRD_002319 H38 H38 H 0 1 N N N 31.376 -11.160 -6.582  1.558   6.472  -2.643 PRO 3 HG3  polymer 1 1 115 ? ? ? 
PRD_002319 H39 H39 H 0 1 N N N 30.804 -11.091 -4.361  -0.716  5.685  -2.559 PRO 3 HD2  polymer 1 1 116 ? ? ? 
PRD_002319 H40 H40 H 0 1 N N N 29.541 -12.260 -4.878  -0.410  6.058  -0.836 PRO 3 HD3  polymer 1 1 117 ? ? ? 
PRD_002319 H41 H41 H 0 1 N N N 27.301 -7.640  -7.247  2.947   1.718  -2.208 LYS 4 H    polymer 1 1 118 ? ? ? 
PRD_002319 H42 H42 H 0 1 N N N 25.628 -9.847  -8.234  3.523   1.719  0.655  LYS 4 HA   polymer 1 1 119 ? ? ? 
PRD_002319 H43 H43 H 0 1 N N N 23.500 -8.835  -7.413  2.709   -0.812 -0.842 LYS 4 HB2  polymer 1 1 120 ? ? ? 
PRD_002319 H44 H44 H 0 1 N N N 24.541 -9.590  -6.158  3.457   -0.790 0.773  LYS 4 HB3  polymer 1 1 121 ? ? ? 
PRD_002319 H45 H45 H 0 1 N N N 25.405 -7.360  -5.596  1.574   0.581  1.625  LYS 4 HG2  polymer 1 1 122 ? ? ? 
PRD_002319 H46 H46 H 0 1 N N N 24.252 -6.652  -6.777  0.827   0.558  0.010  LYS 4 HG3  polymer 1 1 123 ? ? ? 
PRD_002319 H47 H47 H 0 1 N N N 23.281 -6.551  -4.547  0.681   -1.915 0.112  LYS 4 HD2  polymer 1 1 124 ? ? ? 
PRD_002319 H48 H48 H 0 1 N N N 22.372 -7.737  -5.545  1.428   -1.893 1.727  LYS 4 HD3  polymer 1 1 125 ? ? ? 
PRD_002319 H49 H49 H 0 1 N N N 23.509 -9.600  -4.422  -0.454  -0.522 2.579  LYS 4 HE2  polymer 1 1 126 ? ? ? 
PRD_002319 H50 H50 H 0 1 N N N 24.511 -8.448  -3.475  -1.202  -0.544 0.964  LYS 4 HE3  polymer 1 1 127 ? ? ? 
PRD_002319 H51 H51 H 0 1 N N N 22.614 -9.231  -2.221  -2.108  -2.229 2.388  LYS 4 HZ1  polymer 1 1 128 ? ? ? 
PRD_002319 H52 H52 H 0 1 N N N 22.478 -7.625  -2.482  -1.313  -2.921 1.122  LYS 4 HZ2  polymer 1 1 129 ? ? ? 
PRD_002319 H53 H53 H 0 1 N N N 21.568 -8.672  -3.344  -0.621  -2.901 2.617  LYS 4 HZ3  polymer 1 1 130 ? ? ? 
PRD_002319 H54 H54 H 0 1 N N N 24.020 -9.278  -9.720  5.538   -0.051 0.913  ARG 5 H    polymer 1 1 131 ? ? ? 
PRD_002319 H55 H55 H 0 1 N N N 24.956 -7.455  -11.721 7.118   -0.178 -1.540 ARG 5 HA   polymer 1 1 132 ? ? ? 
PRD_002319 H56 H56 H 0 1 N N N 22.350 -8.944  -11.244 7.959   1.517  0.853  ARG 5 HB2  polymer 1 1 133 ? ? ? 
PRD_002319 H57 H57 H 0 1 N N N 22.574 -7.837  -12.641 9.033   1.065  -0.493 ARG 5 HB3  polymer 1 1 134 ? ? ? 
PRD_002319 H58 H58 H 0 1 N N N 24.393 -9.246  -13.472 7.502   2.184  -2.091 ARG 5 HG2  polymer 1 1 135 ? ? ? 
PRD_002319 H59 H59 H 0 1 N N N 24.180 -10.351 -12.071 6.428   2.636  -0.745 ARG 5 HG3  polymer 1 1 136 ? ? ? 
PRD_002319 H60 H60 H 0 1 N N N 22.746 -10.360 -14.605 8.271   3.932  0.291  ARG 5 HD2  polymer 1 1 137 ? ? ? 
PRD_002319 H61 H61 H 0 1 N N N 22.541 -11.472 -13.209 9.345   3.480  -1.055 ARG 5 HD3  polymer 1 1 138 ? ? ? 
PRD_002319 H62 H62 H 0 1 N N N 20.884 -9.842  -12.327 7.024   4.675  -2.132 ARG 5 HE   polymer 1 1 139 ? ? ? 
PRD_002319 H63 H63 H 0 0 N N N 20.073 -9.012  -16.173 9.804   5.455  -0.175 ARG 5 HH11 polymer 1 1 140 ? ? ? 
PRD_002319 H64 H64 H 0 0 N N N 21.589 -9.749  -15.778 9.892   7.066  -0.646 ARG 5 HH12 polymer 1 1 141 ? ? ? 
PRD_002319 H65 H65 H 0 0 N N N 18.577 -8.504  -14.525 7.160   6.918  -2.776 ARG 5 HH21 polymer 1 1 142 ? ? ? 
PRD_002319 H66 H66 H 0 0 N N N 18.947 -8.852  -12.869 8.362   7.912  -2.151 ARG 5 HH22 polymer 1 1 143 ? ? ? 
PRD_002319 H67 H67 H 0 1 N N N 24.556 -5.423  -12.099 9.521   -1.082 -0.719 ILE 6 H    polymer 1 1 144 ? ? ? 
PRD_002319 H68 H68 H 0 1 N N N 23.203 -3.617  -10.398 9.239   -2.726 1.677  ILE 6 HA   polymer 1 1 145 ? ? ? 
PRD_002319 H69 H69 H 0 1 N N N 24.225 -3.654  -13.199 9.612   -4.851 0.456  ILE 6 HB   polymer 1 1 146 ? ? ? 
PRD_002319 H70 H70 H 0 0 N N N 24.575 -1.645  -10.952 9.168   -3.167 -2.049 ILE 6 HG12 polymer 1 1 147 ? ? ? 
PRD_002319 H71 H71 H 0 0 N N N 25.541 -3.150  -11.127 10.748  -3.794 -1.520 ILE 6 HG13 polymer 1 1 148 ? ? ? 
PRD_002319 H72 H72 H 0 0 N N N 23.352 -1.402  -13.700 7.353   -5.036 -0.551 ILE 6 HG21 polymer 1 1 149 ? ? ? 
PRD_002319 H73 H73 H 0 0 N N N 22.057 -2.640  -13.580 7.297   -4.137 0.984  ILE 6 HG22 polymer 1 1 150 ? ? ? 
PRD_002319 H74 H74 H 0 0 N N N 22.326 -1.487  -12.229 7.214   -3.261 -0.564 ILE 6 HG23 polymer 1 1 151 ? ? ? 
PRD_002319 H75 H75 H 0 0 N N N 26.746 -1.196  -12.055 9.868   -6.109 -1.638 ILE 6 HD11 polymer 1 1 152 ? ? ? 
PRD_002319 H76 H76 H 0 0 N N N 26.342 -2.377  -13.346 8.289   -5.483 -2.167 ILE 6 HD12 polymer 1 1 153 ? ? ? 
PRD_002319 H77 H77 H 0 0 N N N 25.377 -0.873  -13.171 9.718   -5.288 -3.210 ILE 6 HD13 polymer 1 1 154 ? ? ? 
PRD_002319 H78 H78 H 0 1 N N N 21.126 -3.386  -9.950  11.428  -4.298 1.647  ALA 7 H    polymer 1 1 155 ? ? ? 
PRD_002319 H79 H79 H 0 1 N N N 19.215 -5.099  -11.369 13.631  -2.970 0.266  ALA 7 HA   polymer 1 1 156 ? ? ? 
PRD_002319 H80 H80 H 0 1 N N N 17.613 -4.377  -9.620  13.445  -3.004 3.312  ALA 7 HB1  polymer 1 1 157 ? ? ? 
PRD_002319 H81 H81 H 0 1 N N N 19.151 -4.973  -8.907  14.851  -2.464 2.365  ALA 7 HB2  polymer 1 1 158 ? ? ? 
PRD_002319 H82 H82 H 0 1 N N N 18.825 -3.208  -8.993  13.322  -1.558 2.281  ALA 7 HB3  polymer 1 1 159 ? ? ? 
PRD_002319 H83 H83 H 0 1 N N N 17.284 -2.855  -13.219 15.834  -4.154 1.269  NH2 8 HN1  polymer 1 1 160 ? ? ? 
PRD_002319 H84 H84 H 0 1 N N N 17.480 -4.459  -12.595 15.658  -5.818 1.428  NH2 8 HN2  polymer 1 1 161 ? ? ? 
# 
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 
PRD_002319 N5  C15 SING N N 1   
PRD_002319 C15 N6  DOUB Y N 2   
PRD_002319 C15 C9  SING Y N 3   
PRD_002319 N4  C9  SING Y N 4   
PRD_002319 N4  C8  DOUB Y N 5   
PRD_002319 N6  C16 SING Y N 6   
PRD_002319 C9  C17 DOUB Y N 7   
PRD_002319 C8  N3  SING Y N 8   
PRD_002319 C16 N7  DOUB Y N 9   
PRD_002319 C17 N3  SING Y N 10  
PRD_002319 C17 N7  SING Y N 11  
PRD_002319 N3  C13 SING N N 12  
PRD_002319 C13 C14 SING N N 13  
PRD_002319 C13 O3  SING N N 14  
PRD_002319 C14 O4  SING N N 15  
PRD_002319 C14 C7  SING N N 16  
PRD_002319 O3  C12 SING N N 17  
PRD_002319 C1  C2  SING N N 18  
PRD_002319 C2  C3  SING N N 19  
PRD_002319 C6  C12 SING N N 20  
PRD_002319 C6  N1  SING N N 21  
PRD_002319 C7  C12 SING N N 22  
PRD_002319 C7  O5  SING N N 23  
PRD_002319 C3  N1  SING N N 24  
PRD_002319 N1  C4  SING N N 25  
PRD_002319 C4  C10 SING N N 26  
PRD_002319 C10 C5  SING N N 27  
PRD_002319 N2  C5  SING N N 28  
PRD_002319 C5  C11 SING N N 29  
PRD_002319 O1  C11 DOUB N N 30  
PRD_002319 C11 O2  SING N N 31  
PRD_002319 C1  H1  SING N N 32  
PRD_002319 C1  H2  SING N N 33  
PRD_002319 C2  H3  SING N N 34  
PRD_002319 C2  H4  SING N N 35  
PRD_002319 C3  H5  SING N N 36  
PRD_002319 C3  H6  SING N N 37  
PRD_002319 C4  H7  SING N N 38  
PRD_002319 C4  H8  SING N N 39  
PRD_002319 C5  H9  SING N N 40  
PRD_002319 C6  H10 SING N N 41  
PRD_002319 C6  H11 SING N N 42  
PRD_002319 C7  H12 SING N N 43  
PRD_002319 C8  H13 SING N N 44  
PRD_002319 C10 H14 SING N N 45  
PRD_002319 C10 H15 SING N N 46  
PRD_002319 N2  H16 SING N N 47  
PRD_002319 N2  H17 SING N N 48  
PRD_002319 O2  H18 SING N N 49  
PRD_002319 C12 H19 SING N N 50  
PRD_002319 C13 H20 SING N N 51  
PRD_002319 C14 H21 SING N N 52  
PRD_002319 O4  H22 SING N N 53  
PRD_002319 O5  H23 SING N N 54  
PRD_002319 N5  H24 SING N N 55  
PRD_002319 N5  H25 SING N N 56  
PRD_002319 C16 H26 SING N N 57  
PRD_002319 N8  C18 SING N N 58  
PRD_002319 N8  C22 SING N N 59  
PRD_002319 C18 C19 SING N N 60  
PRD_002319 C18 C20 SING N N 61  
PRD_002319 C18 H27 SING N N 62  
PRD_002319 C19 O6  DOUB N N 63  
PRD_002319 C20 C21 SING N N 64  
PRD_002319 C20 H28 SING N N 65  
PRD_002319 C20 H29 SING N N 66  
PRD_002319 C21 C22 SING N N 67  
PRD_002319 C21 H30 SING N N 68  
PRD_002319 C21 H31 SING N N 69  
PRD_002319 C22 H32 SING N N 70  
PRD_002319 C22 H33 SING N N 71  
PRD_002319 N9  C23 SING N N 72  
PRD_002319 N9  C27 SING N N 73  
PRD_002319 C23 C24 SING N N 74  
PRD_002319 C23 C25 SING N N 75  
PRD_002319 C23 H34 SING N N 76  
PRD_002319 C24 O7  DOUB N N 77  
PRD_002319 C25 C26 SING N N 78  
PRD_002319 C25 H35 SING N N 79  
PRD_002319 C25 H36 SING N N 80  
PRD_002319 C26 C27 SING N N 81  
PRD_002319 C26 H37 SING N N 82  
PRD_002319 C26 H38 SING N N 83  
PRD_002319 C27 H39 SING N N 84  
PRD_002319 C27 H40 SING N N 85  
PRD_002319 N10 C28 SING N N 86  
PRD_002319 N10 H41 SING N N 87  
PRD_002319 C28 C29 SING N N 88  
PRD_002319 C28 C30 SING N N 89  
PRD_002319 C28 H42 SING N N 90  
PRD_002319 C29 O8  DOUB N N 91  
PRD_002319 C30 C31 SING N N 92  
PRD_002319 C30 H43 SING N N 93  
PRD_002319 C30 H44 SING N N 94  
PRD_002319 C31 C32 SING N N 95  
PRD_002319 C31 H45 SING N N 96  
PRD_002319 C31 H46 SING N N 97  
PRD_002319 C32 C33 SING N N 98  
PRD_002319 C32 H47 SING N N 99  
PRD_002319 C32 H48 SING N N 100 
PRD_002319 C33 N11 SING N N 101 
PRD_002319 C33 H49 SING N N 102 
PRD_002319 C33 H50 SING N N 103 
PRD_002319 N11 H51 SING N N 104 
PRD_002319 N11 H52 SING N N 105 
PRD_002319 N11 H53 SING N N 106 
PRD_002319 N12 C34 SING N N 107 
PRD_002319 N12 H54 SING N N 108 
PRD_002319 C34 C35 SING N N 109 
PRD_002319 C34 C36 SING N N 110 
PRD_002319 C34 H55 SING N N 111 
PRD_002319 C35 O9  DOUB N N 112 
PRD_002319 C36 C37 SING N N 113 
PRD_002319 C36 H56 SING N N 114 
PRD_002319 C36 H57 SING N N 115 
PRD_002319 C37 C38 SING N N 116 
PRD_002319 C37 H58 SING N N 117 
PRD_002319 C37 H59 SING N N 118 
PRD_002319 C38 N13 SING N N 119 
PRD_002319 C38 H60 SING N N 120 
PRD_002319 C38 H61 SING N N 121 
PRD_002319 N13 C39 SING N N 122 
PRD_002319 N13 H62 SING N N 123 
PRD_002319 C39 N14 SING N N 124 
PRD_002319 C39 N15 DOUB N N 125 
PRD_002319 N14 H63 SING N N 126 
PRD_002319 N14 H64 SING N N 127 
PRD_002319 N15 H65 SING N N 128 
PRD_002319 N15 H66 SING N N 129 
PRD_002319 N16 C40 SING N N 130 
PRD_002319 N16 H67 SING N N 131 
PRD_002319 C40 C41 SING N N 132 
PRD_002319 C40 C42 SING N N 133 
PRD_002319 C40 H68 SING N N 134 
PRD_002319 C41 O10 DOUB N N 135 
PRD_002319 C42 C43 SING N N 136 
PRD_002319 C42 C44 SING N N 137 
PRD_002319 C42 H69 SING N N 138 
PRD_002319 C43 C45 SING N N 139 
PRD_002319 C43 H70 SING N N 140 
PRD_002319 C43 H71 SING N N 141 
PRD_002319 C44 H72 SING N N 142 
PRD_002319 C44 H73 SING N N 143 
PRD_002319 C44 H74 SING N N 144 
PRD_002319 C45 H75 SING N N 145 
PRD_002319 C45 H76 SING N N 146 
PRD_002319 C45 H77 SING N N 147 
PRD_002319 N17 C46 SING N N 148 
PRD_002319 N17 H78 SING N N 149 
PRD_002319 C46 C47 SING N N 150 
PRD_002319 C46 C48 SING N N 151 
PRD_002319 C46 H79 SING N N 152 
PRD_002319 C47 O11 DOUB N N 153 
PRD_002319 C48 H80 SING N N 154 
PRD_002319 C48 H81 SING N N 155 
PRD_002319 C48 H82 SING N N 156 
PRD_002319 N18 H83 SING N N 157 
PRD_002319 N18 H84 SING N N 158 
PRD_002319 C1  N8  SING N N 159 
PRD_002319 C19 N9  SING N N 160 
PRD_002319 C24 N10 SING N N 161 
PRD_002319 C29 N12 SING N N 162 
PRD_002319 C35 N16 SING N N 163 
PRD_002319 C41 N17 SING N N 164 
PRD_002319 C47 N18 SING N N 165 
# 
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 
PRD_002319 InChI            InChI                1.06  "InChI=1S/C48H82N18O11/c1-4-26(2)34(44(73)59-27(3)39(52)69)62-42(71)30(12-7-17-55-48(53)54)60-41(70)29(11-5-6-16-49)61-43(72)31-13-9-21-65(31)45(74)32-14-8-19-64(32)20-10-18-63(22-15-28(50)47(75)76)23-33-36(67)37(68)46(77-33)66-25-58-35-38(51)56-24-57-40(35)66/h24-34,36-37,46,67-68H,4-23,49-50H2,1-3H3,(H2,52,69)(H,59,73)(H,60,70)(H,61,72)(H,62,71)(H,75,76)(H2,51,56,57)(H4,53,54,55)/p+2/t26-,27-,28-,29-,30-,31-,32-,33+,34-,36+,37+,46+/m0/s1" 
PRD_002319 InChIKey         InChI                1.06  SRDZGAINBRYGQH-VZMVMXEKSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_002319 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2CCCN(CC[C@H](N)C(O)=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N[C@@H](C)C(N)=O"                                                                                                                                                                                                                                                          
PRD_002319 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2CCCN(CC[CH](N)C(O)=O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(=O)N[CH](C)C(N)=O"                                                                                                                                                                                                                                                                          
PRD_002319 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2CCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O"                                                                                                                                                                                                                                                       
PRD_002319 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C(C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C2CCCN2CCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O"                                                                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002319 
_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        "[[[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]propyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-6-azaniumyl-hexanoyl]amino]-5-[[(2~{S},3~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
# 
