data_PRDCC_001021
# 
_chem_comp.id                                    PRD_001021 
_chem_comp.name                                  "INHIBITOR ARC-670" 
_chem_comp.formula                               "C53 H103 N31 O8" 
_chem_comp.formula_weight                        1302.588 
_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_001021 N1   N1   N 0 1 Y N N -17.178 14.589 11.416 19.474  -1.967 0.640  69P 1 N1   polymer 1 1 1   ? ? ? 
PRD_001021 C1   C1   C 0 1 Y N N -15.861 14.555 11.178 20.384  -2.877 0.343  69P 1 C2   polymer 1 1 2   ? ? ? 
PRD_001021 N2   N2   N 0 1 Y N N -15.378 14.612 9.950  20.810  -3.075 -0.887 69P 1 N3   polymer 1 1 3   ? ? ? 
PRD_001021 C2   C2   C 0 1 Y N N -16.210 14.709 8.902  20.332  -2.352 -1.894 69P 1 C4   polymer 1 1 4   ? ? ? 
PRD_001021 C3   C3   C 0 1 Y N N -17.589 14.757 9.103  19.362  -1.370 -1.630 69P 1 C5   polymer 1 1 5   ? ? ? 
PRD_001021 C4   C4   C 0 1 Y N N -18.072 14.702 10.414 18.938  -1.196 -0.301 69P 1 C6   polymer 1 1 6   ? ? ? 
PRD_001021 N3   N3   N 0 1 N N N -19.450 14.716 10.757 17.986  -0.246 0.020  69P 1 N6   polymer 1 1 7   ? ? ? 
PRD_001021 N4   N4   N 0 1 Y N N -18.148 14.868 7.892  19.050  -0.788 -2.812 69P 1 N7   polymer 1 1 8   ? ? ? 
PRD_001021 C5   C5   C 0 1 Y N N -17.181 14.878 6.973  19.750  -1.336 -3.763 69P 1 C8   polymer 1 1 9   ? ? ? 
PRD_001021 N5   N5   N 0 1 Y N N -15.995 14.783 7.596  20.556  -2.306 -3.247 69P 1 N9   polymer 1 1 10  ? ? ? 
PRD_001021 C6   C6   C 0 1 N N N -21.175 15.151 12.563 16.787  0.930  1.803  69P 1 CBV  polymer 1 1 11  ? ? ? 
PRD_001021 C7   C7   C 0 1 N N N -21.868 15.062 10.116 15.802  0.726  -0.513 69P 1 CBW  polymer 1 1 12  ? ? ? 
PRD_001021 C8   C8   C 0 1 N N N -19.778 14.603 12.217 17.704  -0.249 1.462  69P 1 CBX  polymer 1 1 13  ? ? ? 
PRD_001021 C9   C9   C 0 1 N N N -20.486 14.585 9.682  16.759  -0.445 -0.762 69P 1 CBY  polymer 1 1 14  ? ? ? 
PRD_001021 N6   N6   N 0 1 N N N -22.106 14.647 11.516 15.599  0.863  0.937  69P 1 NDM  polymer 1 1 15  ? ? ? 
PRD_001021 O1   O1   O 0 1 N N N -30.161 10.948 9.228  5.831   0.803  -0.870 OCE 2 O    polymer 1 1 16  ? ? ? 
PRD_001021 O2   O2   O 0 1 N N N -23.254 13.484 13.016 14.210  1.038  2.658  OCE 2 O2   polymer 1 1 17  ? ? ? 
PRD_001021 C10  C10  C 0 1 N N N -26.516 11.803 9.514  9.382   0.967  1.313  OCE 2 CAX  polymer 1 1 18  ? ? ? 
PRD_001021 C11  C11  C 0 1 N N N -25.503 11.168 10.463 10.658  0.875  0.474  OCE 2 CAY  polymer 1 1 19  ? ? ? 
PRD_001021 C12  C12  C 0 1 N N N -27.314 10.744 8.738  8.161   0.895  0.394  OCE 2 CAZ  polymer 1 1 20  ? ? ? 
PRD_001021 C13  C13  C 0 1 N N N -24.972 12.206 11.460 11.880  0.947  1.393  OCE 2 CBA  polymer 1 1 21  ? ? ? 
PRD_001021 C14  C14  C 0 1 N N N -28.298 11.459 7.810  6.885   0.987  1.233  OCE 2 CBN  polymer 1 1 22  ? ? ? 
PRD_001021 C15  C15  C 0 1 N N N -24.059 13.250 10.782 13.156  0.855  0.554  OCE 2 CBO  polymer 1 1 23  ? ? ? 
PRD_001021 C16  C16  C 0 1 N N N -29.600 11.798 8.541  5.683   0.916  0.328  OCE 2 C    polymer 1 1 24  ? ? ? 
PRD_001021 C17  C17  C 0 1 N N N -23.097 13.802 11.837 14.358  0.925  1.459  OCE 2 C2   polymer 1 1 25  ? ? ? 
PRD_001021 N7   N7   N 0 1 N N N -30.047 13.051 8.410  4.442   0.978  0.850  DAR 3 N    polymer 1 1 26  ? ? ? 
PRD_001021 C18  C18  C 0 1 N N R -31.312 13.482 9.058  3.272   0.910  -0.030 DAR 3 CA   polymer 1 1 27  ? ? ? 
PRD_001021 C19  C19  C 0 1 N N N -31.805 14.818 8.449  2.957   2.306  -0.569 DAR 3 CB   polymer 1 1 28  ? ? ? 
PRD_001021 C20  C20  C 0 1 N N N -32.226 15.838 9.522  4.107   2.781  -1.459 DAR 3 CG   polymer 1 1 29  ? ? ? 
PRD_001021 C21  C21  C 0 1 N N N -32.722 17.146 8.912  3.791   4.178  -1.998 DAR 3 CD   polymer 1 1 30  ? ? ? 
PRD_001021 N8   N8   N 0 1 N N N -31.656 17.538 8.002  4.892   4.632  -2.851 DAR 3 NE   polymer 1 1 31  ? ? ? 
PRD_001021 C22  C22  C 0 1 N N N -30.984 18.681 8.060  4.832   5.862  -3.448 DAR 3 CZ   polymer 1 1 32  ? ? ? 
PRD_001021 N9   N9   N 0 1 N N N -31.244 19.686 8.895  3.773   6.646  -3.254 DAR 3 NH1  polymer 1 1 33  ? ? ? 
PRD_001021 N10  N10  N 1 1 N N N -30.032 18.786 7.165  5.833   6.275  -4.223 DAR 3 NH2  polymer 1 1 34  ? ? ? 
PRD_001021 C23  C23  C 0 1 N N N -31.141 13.547 10.582 2.089   0.391  0.747  DAR 3 C    polymer 1 1 35  ? ? ? 
PRD_001021 O3   O3   O 0 1 N N N -30.036 13.749 11.085 2.211   0.107  1.919  DAR 3 O    polymer 1 1 36  ? ? ? 
PRD_001021 N11  N11  N 0 1 N N N -32.250 13.305 11.273 0.896   0.243  0.137  DAR 4 N    polymer 1 1 37  ? ? ? 
PRD_001021 C24  C24  C 0 1 N N R -32.337 13.348 12.742 -0.254  -0.260 0.892  DAR 4 CA   polymer 1 1 38  ? ? ? 
PRD_001021 C25  C25  C 0 1 N N N -33.783 13.013 13.126 -0.232  -1.790 0.896  DAR 4 CB   polymer 1 1 39  ? ? ? 
PRD_001021 C26  C26  C 0 1 N N N -34.222 13.557 14.490 1.000   -2.280 1.660  DAR 4 CG   polymer 1 1 40  ? ? ? 
PRD_001021 C27  C27  C 0 1 N N N -35.717 13.289 14.716 1.023   -3.810 1.663  DAR 4 CD   polymer 1 1 41  ? ? ? 
PRD_001021 N12  N12  N 0 1 N N N -36.516 13.987 13.686 2.202   -4.279 2.395  DAR 4 NE   polymer 1 1 42  ? ? ? 
PRD_001021 C28  C28  C 0 1 N N N -37.709 14.533 13.952 2.434   -5.620 2.531  DAR 4 CZ   polymer 1 1 43  ? ? ? 
PRD_001021 N13  N13  N 0 1 N N N -38.246 14.479 15.177 1.588   -6.500 1.997  DAR 4 NH1  polymer 1 1 44  ? ? ? 
PRD_001021 N14  N14  N 1 1 N N N -38.370 15.134 12.965 3.506   -6.047 3.196  DAR 4 NH2  polymer 1 1 45  ? ? ? 
PRD_001021 C29  C29  C 0 1 N N N -31.945 14.770 13.194 -1.528  0.222  0.247  DAR 4 C    polymer 1 1 46  ? ? ? 
PRD_001021 O4   O4   O 0 1 N N N -32.424 15.765 12.653 -1.480  0.918  -0.745 DAR 4 O    polymer 1 1 47  ? ? ? 
PRD_001021 N15  N15  N 0 1 N N N -31.044 14.818 14.163 -2.721  -0.120 0.773  DAR 5 N    polymer 1 1 48  ? ? ? 
PRD_001021 C30  C30  C 0 1 N N R -30.509 16.088 14.652 -3.959  0.348  0.146  DAR 5 CA   polymer 1 1 49  ? ? ? 
PRD_001021 C31  C31  C 0 1 N N N -29.105 15.843 15.246 -4.297  1.747  0.666  DAR 5 CB   polymer 1 1 50  ? ? ? 
PRD_001021 C32  C32  C 0 1 N N N -28.377 17.151 15.619 -3.217  2.733  0.215  DAR 5 CG   polymer 1 1 51  ? ? ? 
PRD_001021 C33  C33  C 0 1 N N N -28.020 17.975 14.378 -3.554  4.132  0.735  DAR 5 CD   polymer 1 1 52  ? ? ? 
PRD_001021 N16  N16  N 0 1 N N N -26.558 18.047 14.195 -2.520  5.076  0.303  DAR 5 NE   polymer 1 1 53  ? ? ? 
PRD_001021 C34  C34  C 0 1 N N N -25.926 17.354 13.239 -2.609  6.395  0.652  DAR 5 CZ   polymer 1 1 54  ? ? ? 
PRD_001021 N17  N17  N 0 1 N N N -26.571 16.522 12.407 -3.637  6.822  1.384  DAR 5 NH1  polymer 1 1 55  ? ? ? 
PRD_001021 N18  N18  N 1 1 N N N -24.613 17.491 13.119 -1.669  7.253  0.259  DAR 5 NH2  polymer 1 1 56  ? ? ? 
PRD_001021 C35  C35  C 0 1 N N N -31.432 16.791 15.671 -5.083  -0.598 0.484  DAR 5 C    polymer 1 1 57  ? ? ? 
PRD_001021 O5   O5   O 0 1 N N N -31.712 16.282 16.757 -4.870  -1.567 1.181  DAR 5 O    polymer 1 1 58  ? ? ? 
PRD_001021 N19  N19  N 0 1 N N N -31.855 17.993 15.281 -6.324  -0.365 0.013  DAR 6 N    polymer 1 1 59  ? ? ? 
PRD_001021 C36  C36  C 0 1 N N R -32.616 18.890 16.165 -7.416  -1.285 0.342  DAR 6 CA   polymer 1 1 60  ? ? ? 
PRD_001021 C37  C37  C 0 1 N N N -33.302 19.981 15.331 -7.417  -2.451 -0.648 DAR 6 CB   polymer 1 1 61  ? ? ? 
PRD_001021 C38  C38  C 0 1 N N N -33.850 21.151 16.170 -6.135  -3.267 -0.476 DAR 6 CG   polymer 1 1 62  ? ? ? 
PRD_001021 C39  C39  C 0 1 N N N -34.467 22.231 15.270 -6.135  -4.434 -1.466 DAR 6 CD   polymer 1 1 63  ? ? ? 
PRD_001021 N20  N20  N 0 1 N N N -34.789 23.440 16.061 -4.907  -5.215 -1.301 DAR 6 NE   polymer 1 1 64  ? ? ? 
PRD_001021 C40  C40  C 0 1 N N N -35.980 23.564 16.658 -4.686  -6.314 -2.084 DAR 6 CZ   polymer 1 1 65  ? ? ? 
PRD_001021 N21  N21  N 0 1 N N N -36.903 22.601 16.560 -5.586  -6.674 -2.997 DAR 6 NH1  polymer 1 1 66  ? ? ? 
PRD_001021 N22  N22  N 1 1 N N N -36.259 24.661 17.360 -3.569  -7.025 -1.934 DAR 6 NH2  polymer 1 1 67  ? ? ? 
PRD_001021 C41  C41  C 0 1 N N N -31.522 19.454 17.095 -8.731  -0.554 0.258  DAR 6 C    polymer 1 1 68  ? ? ? 
PRD_001021 O6   O6   O 0 1 N N N -30.554 20.061 16.639 -8.754  0.620  -0.047 DAR 6 O    polymer 1 1 69  ? ? ? 
PRD_001021 N23  N23  N 0 1 N N N -31.618 19.099 18.370 -9.882  -1.204 0.521  DAR 7 N    polymer 1 1 70  ? ? ? 
PRD_001021 C42  C42  C 0 1 N N R -30.615 19.496 19.376 -11.160 -0.493 0.440  DAR 7 CA   polymer 1 1 71  ? ? ? 
PRD_001021 C43  C43  C 0 1 N N N -30.498 18.438 20.476 -11.432 0.222  1.765  DAR 7 CB   polymer 1 1 72  ? ? ? 
PRD_001021 C44  C44  C 0 1 N N N -30.256 17.076 19.834 -10.377 1.309  1.984  DAR 7 CG   polymer 1 1 73  ? ? ? 
PRD_001021 C45  C45  C 0 1 N N N -28.803 16.631 19.979 -10.649 2.024  3.309  DAR 7 CD   polymer 1 1 74  ? ? ? 
PRD_001021 N24  N24  N 0 1 N N N -28.735 15.197 19.655 -9.640  3.064  3.518  DAR 7 NE   polymer 1 1 75  ? ? ? 
PRD_001021 C46  C46  C 0 1 N N N -29.331 14.247 20.398 -9.680  3.840  4.644  DAR 7 CZ   polymer 1 1 76  ? ? ? 
PRD_001021 N25  N25  N 0 1 N N N -30.004 14.534 21.517 -10.637 3.649  5.551  DAR 7 NH1  polymer 1 1 77  ? ? ? 
PRD_001021 N26  N26  N 1 1 N N N -29.232 12.979 20.008 -8.762  4.786  4.835  DAR 7 NH2  polymer 1 1 78  ? ? ? 
PRD_001021 C47  C47  C 0 1 N N N -31.001 20.834 19.975 -12.267 -1.479 0.165  DAR 7 C    polymer 1 1 79  ? ? ? 
PRD_001021 O7   O7   O 0 1 N N N -31.983 20.958 20.714 -12.012 -2.659 0.048  DAR 7 O    polymer 1 1 80  ? ? ? 
PRD_001021 N27  N27  N 0 1 N N N -30.190 21.817 19.599 -13.538 -1.048 0.048  DAR 8 N    polymer 1 1 81  ? ? ? 
PRD_001021 C48  C48  C 0 1 N N R -30.386 23.186 20.061 -14.614 -2.007 -0.220 DAR 8 CA   polymer 1 1 82  ? ? ? 
PRD_001021 C49  C49  C 0 1 N N N -30.062 24.183 18.934 -15.778 -1.288 -0.905 DAR 8 CB   polymer 1 1 83  ? ? ? 
PRD_001021 C50  C50  C 0 1 N N N -30.821 23.824 17.635 -15.330 -0.789 -2.280 DAR 8 CG   polymer 1 1 84  ? ? ? 
PRD_001021 C51  C51  C 0 1 N N N -30.790 24.959 16.602 -16.494 -0.070 -2.966 DAR 8 CD   polymer 1 1 85  ? ? ? 
PRD_001021 N28  N28  N 0 1 N N N -29.417 25.168 16.115 -16.066 0.408  -4.282 DAR 8 NE   polymer 1 1 86  ? ? ? 
PRD_001021 C52  C52  C 0 1 N N N -28.802 26.342 16.243 -16.944 1.085  -5.083 DAR 8 CZ   polymer 1 1 87  ? ? ? 
PRD_001021 N29  N29  N 0 1 N N N -27.554 26.463 15.789 -18.189 1.308  -4.667 DAR 8 NH1  polymer 1 1 88  ? ? ? 
PRD_001021 N30  N30  N 1 1 N N N -29.389 27.386 16.856 -16.554 1.520  -6.280 DAR 8 NH2  polymer 1 1 89  ? ? ? 
PRD_001021 C53  C53  C 0 1 N N N -29.477 23.365 21.278 -15.088 -2.605 1.079  DAR 8 C    polymer 1 1 90  ? ? ? 
PRD_001021 O8   O8   O 0 1 N N N -29.403 24.444 21.841 -14.578 -2.265 2.126  DAR 8 O    polymer 1 1 91  ? ? ? 
PRD_001021 N31  N31  N 0 1 N N N -28.802 22.277 21.656 -16.079 -3.519 1.079  NH2 9 N    polymer 1 1 92  ? ? ? 
PRD_001021 H1   H1   H 0 1 N N N -15.177 14.479 12.010 20.794  -3.482 1.138  69P 1 H2   polymer 1 1 93  ? ? ? 
PRD_001021 H2   H2   H 0 1 N N N -17.328 14.950 5.905  19.699  -1.062 -4.806 69P 1 H8   polymer 1 1 94  ? ? ? 
PRD_001021 H3   H3   H 0 1 N N N -15.100 14.770 7.150  21.175  -2.863 -3.745 69P 1 HN9  polymer 1 1 95  ? ? ? 
PRD_001021 H4   H4   H 0 1 N N N -21.488 14.791 13.554 16.482  0.868  2.847  69P 1 HBV  polymer 1 1 96  ? ? ? 
PRD_001021 H5   H5   H 0 0 N N N -21.162 16.251 12.560 17.315  1.868  1.628  69P 1 HBVA polymer 1 1 97  ? ? ? 
PRD_001021 H6   H6   H 0 1 N N N -21.919 16.158 10.043 16.236  1.644  -0.911 69P 1 HBW  polymer 1 1 98  ? ? ? 
PRD_001021 H7   H7   H 0 0 N N N -22.633 14.615 9.464  14.847  0.529  -0.999 69P 1 HBWA polymer 1 1 99  ? ? ? 
PRD_001021 H8   H8   H 0 1 N N N -19.736 13.542 12.505 17.213  -1.183 1.735  69P 1 HBX  polymer 1 1 100 ? ? ? 
PRD_001021 H9   H9   H 0 0 N N N -19.028 15.168 12.790 18.639  -0.154 2.015  69P 1 HBXA polymer 1 1 101 ? ? ? 
PRD_001021 H10  H10  H 0 1 N N N -20.167 15.182 8.815  17.007  -0.492 -1.823 69P 1 HBY  polymer 1 1 102 ? ? ? 
PRD_001021 H11  H11  H 0 0 N N N -20.557 13.526 9.392  16.280  -1.376 -0.459 69P 1 HBYA polymer 1 1 103 ? ? ? 
PRD_001021 H12  H12  H 0 1 N N N -27.216 12.417 10.100 9.353   0.139  2.022  OCE 2 HAX  polymer 1 1 104 ? ? ? 
PRD_001021 H13  H13  H 0 0 N N N -25.980 12.441 8.796  9.373   1.911  1.857  OCE 2 HAXA polymer 1 1 105 ? ? ? 
PRD_001021 H14  H14  H 0 1 N N N -25.989 10.351 11.016 10.668  -0.070 -0.070 OCE 2 HAY  polymer 1 1 106 ? ? ? 
PRD_001021 H15  H15  H 0 0 N N N -24.663 10.766 9.878  10.688  1.703  -0.234 OCE 2 HAYA polymer 1 1 107 ? ? ? 
PRD_001021 H16  H16  H 0 1 N N N -26.627 10.124 8.143  8.191   1.723  -0.314 OCE 2 HAZ  polymer 1 1 108 ? ? ? 
PRD_001021 H17  H17  H 0 0 N N N -27.866 10.106 9.443  8.171   -0.049 -0.150 OCE 2 HAZA polymer 1 1 109 ? ? ? 
PRD_001021 H18  H18  H 0 1 N N N -25.826 12.726 11.919 11.870  1.891  1.937  OCE 2 HBA  polymer 1 1 110 ? ? ? 
PRD_001021 H19  H19  H 0 0 N N N -24.397 11.686 12.241 11.850  0.119  2.102  OCE 2 HBAA polymer 1 1 111 ? ? ? 
PRD_001021 H20  H20  H 0 1 N N N -27.837 12.390 7.447  6.856   0.159  1.942  OCE 2 HBN  polymer 1 1 112 ? ? ? 
PRD_001021 H21  H21  H 0 0 N N N -28.526 10.805 6.956  6.876   1.931  1.778  OCE 2 HBNA polymer 1 1 113 ? ? ? 
PRD_001021 H22  H22  H 0 1 N N N -23.489 12.775 9.970  13.165  -0.090 0.010  OCE 2 HBO  polymer 1 1 114 ? ? ? 
PRD_001021 H23  H23  H 0 0 N N N -24.670 14.067 10.371 13.185  1.683  -0.154 OCE 2 HBOA polymer 1 1 115 ? ? ? 
PRD_001021 H24  H24  H 0 1 N N N -29.522 13.707 7.868  4.323   1.068  1.809  DAR 3 H    polymer 1 1 116 ? ? ? 
PRD_001021 H25  H25  H 0 1 N N N -32.079 12.723 8.845  3.483   0.238  -0.862 DAR 3 HA   polymer 1 1 117 ? ? ? 
PRD_001021 H26  H26  H 0 1 N N N -30.992 15.253 7.849  2.036   2.272  -1.151 DAR 3 HB2  polymer 1 1 118 ? ? ? 
PRD_001021 H27  H27  H 0 1 N N N -32.669 14.612 7.801  2.833   2.998  0.265  DAR 3 HB3  polymer 1 1 119 ? ? ? 
PRD_001021 H28  H28  H 0 1 N N N -33.033 15.401 10.128 5.027   2.816  -0.877 DAR 3 HG2  polymer 1 1 120 ? ? ? 
PRD_001021 H29  H29  H 0 1 N N N -31.360 16.053 10.165 4.230   2.089  -2.293 DAR 3 HG3  polymer 1 1 121 ? ? ? 
PRD_001021 H30  H30  H 0 1 N N N -33.664 16.990 8.366  2.871   4.143  -2.581 DAR 3 HD2  polymer 1 1 122 ? ? ? 
PRD_001021 H31  H31  H 0 1 N N N -32.871 17.909 9.691  3.668   4.869  -1.165 DAR 3 HD3  polymer 1 1 123 ? ? ? 
PRD_001021 H32  H32  H 0 1 N N N -31.411 16.896 7.276  5.663   4.062  -2.993 DAR 3 HE   polymer 1 1 124 ? ? ? 
PRD_001021 H33  H33  H 0 0 N N N -30.711 20.530 8.843  3.044   6.345  -2.689 DAR 3 HH11 polymer 1 1 125 ? ? ? 
PRD_001021 H34  H34  H 0 0 N N N -31.972 19.596 9.574  3.730   7.517  -3.677 DAR 3 HH12 polymer 1 1 126 ? ? ? 
PRD_001021 H35  H35  H 0 0 N N N -29.493 19.626 7.104  6.604   5.704  -4.365 DAR 3 HH21 polymer 1 1 127 ? ? ? 
PRD_001021 H36  H36  H 0 0 N N N -29.845 18.026 6.543  5.791   7.147  -4.647 DAR 3 HH22 polymer 1 1 128 ? ? ? 
PRD_001021 H37  H37  H 0 1 N N N -33.079 13.079 10.762 0.799   0.471  -0.801 DAR 4 H    polymer 1 1 129 ? ? ? 
PRD_001021 H38  H38  H 0 1 N N N -31.652 12.614 13.193 -0.205  0.106  1.917  DAR 4 HA   polymer 1 1 130 ? ? ? 
PRD_001021 H39  H39  H 0 1 N N N -34.449 13.434 12.358 -1.133  -2.166 1.380  DAR 4 HB2  polymer 1 1 131 ? ? ? 
PRD_001021 H40  H40  H 0 1 N N N -33.889 11.918 13.143 -0.191  -2.155 -0.131 DAR 4 HB3  polymer 1 1 132 ? ? ? 
PRD_001021 H41  H41  H 0 1 N N N -33.641 13.062 15.282 1.901   -1.904 1.176  DAR 4 HG2  polymer 1 1 133 ? ? ? 
PRD_001021 H42  H42  H 0 1 N N N -34.039 14.641 14.524 0.960   -1.915 2.686  DAR 4 HG3  polymer 1 1 134 ? ? ? 
PRD_001021 H43  H43  H 0 1 N N N -35.907 12.207 14.654 0.121   -4.185 2.148  DAR 4 HD2  polymer 1 1 135 ? ? ? 
PRD_001021 H44  H44  H 0 1 N N N -36.006 13.655 15.712 1.063   -4.175 0.637  DAR 4 HD3  polymer 1 1 136 ? ? ? 
PRD_001021 H45  H45  H 0 1 N N N -36.152 14.054 12.757 2.818   -3.639 2.784  DAR 4 HE   polymer 1 1 137 ? ? ? 
PRD_001021 H46  H46  H 0 0 N N N -39.142 14.889 15.349 0.807   -6.189 1.513  DAR 4 HH11 polymer 1 1 138 ? ? ? 
PRD_001021 H47  H47  H 0 0 N N N -37.752 14.028 15.920 1.752   -7.451 2.093  DAR 4 HH12 polymer 1 1 139 ? ? ? 
PRD_001021 H48  H48  H 0 0 N N N -39.265 15.544 13.140 4.122   -5.406 3.585  DAR 4 HH21 polymer 1 1 140 ? ? ? 
PRD_001021 H49  H49  H 0 0 N N N -37.971 15.176 12.049 3.670   -6.998 3.292  DAR 4 HH22 polymer 1 1 141 ? ? ? 
PRD_001021 H50  H50  H 0 1 N N N -30.721 13.964 14.571 -2.760  -0.677 1.567  DAR 5 H    polymer 1 1 142 ? ? ? 
PRD_001021 H51  H51  H 0 1 N N N -30.389 16.767 13.795 -3.828  0.384  -0.935 DAR 5 HA   polymer 1 1 143 ? ? ? 
PRD_001021 H52  H52  H 0 1 N N N -29.209 15.228 16.152 -5.262  2.060  0.268  DAR 5 HB2  polymer 1 1 144 ? ? ? 
PRD_001021 H53  H53  H 0 1 N N N -28.499 15.303 14.504 -4.340  1.730  1.755  DAR 5 HB3  polymer 1 1 145 ? ? ? 
PRD_001021 H54  H54  H 0 1 N N N -29.032 17.750 16.269 -2.251  2.421  0.613  DAR 5 HG2  polymer 1 1 146 ? ? ? 
PRD_001021 H55  H55  H 0 1 N N N -27.452 16.902 16.160 -3.173  2.751  -0.874 DAR 5 HG3  polymer 1 1 147 ? ? ? 
PRD_001021 H56  H56  H 0 1 N N N -28.471 17.505 13.492 -4.519  4.444  0.337  DAR 5 HD2  polymer 1 1 148 ? ? ? 
PRD_001021 H57  H57  H 0 1 N N N -28.419 18.993 14.495 -3.598  4.114  1.824  DAR 5 HD3  polymer 1 1 149 ? ? ? 
PRD_001021 H58  H58  H 0 1 N N N -26.022 18.632 14.804 -1.771  4.765  -0.230 DAR 5 HE   polymer 1 1 150 ? ? ? 
PRD_001021 H59  H59  H 0 0 N N N -26.061 16.017 11.710 -4.321  6.197  1.670  DAR 5 HH11 polymer 1 1 151 ? ? ? 
PRD_001021 H60  H60  H 0 0 N N N -27.561 16.407 12.484 -3.701  7.758  1.631  DAR 5 HH12 polymer 1 1 152 ? ? ? 
PRD_001021 H61  H61  H 0 0 N N N -24.119 16.979 12.417 -0.921  6.942  -0.274 DAR 5 HH21 polymer 1 1 153 ? ? ? 
PRD_001021 H62  H62  H 0 0 N N N -24.117 18.107 13.731 -1.733  8.189  0.507  DAR 5 HH22 polymer 1 1 154 ? ? ? 
PRD_001021 H63  H63  H 0 1 N N N -31.647 18.297 14.351 -6.494  0.410  -0.544 DAR 6 H    polymer 1 1 155 ? ? ? 
PRD_001021 H64  H64  H 0 1 N N N -33.362 18.333 16.751 -7.277  -1.667 1.354  DAR 6 HA   polymer 1 1 156 ? ? ? 
PRD_001021 H65  H65  H 0 1 N N N -32.570 20.381 14.614 -8.281  -3.088 -0.459 DAR 6 HB2  polymer 1 1 157 ? ? ? 
PRD_001021 H66  H66  H 0 1 N N N -34.140 19.524 14.784 -7.467  -2.063 -1.666 DAR 6 HB3  polymer 1 1 158 ? ? ? 
PRD_001021 H67  H67  H 0 1 N N N -34.621 20.771 16.857 -5.270  -2.631 -0.665 DAR 6 HG2  polymer 1 1 159 ? ? ? 
PRD_001021 H68  H68  H 0 1 N N N -33.027 21.594 16.751 -6.085  -3.655 0.542  DAR 6 HG3  polymer 1 1 160 ? ? ? 
PRD_001021 H69  H69  H 0 1 N N N -33.751 22.496 14.479 -6.999  -5.070 -1.277 DAR 6 HD2  polymer 1 1 161 ? ? ? 
PRD_001021 H70  H70  H 0 1 N N N -35.389 21.840 14.814 -6.185  -4.046 -2.484 DAR 6 HD3  polymer 1 1 162 ? ? ? 
PRD_001021 H71  H71  H 0 1 N N N -34.111 24.170 16.150 -4.251  -4.954 -0.636 DAR 6 HE   polymer 1 1 163 ? ? ? 
PRD_001021 H72  H72  H 0 0 N N N -37.789 22.710 17.011 -6.399  -6.156 -3.107 DAR 6 HH11 polymer 1 1 164 ? ? ? 
PRD_001021 H73  H73  H 0 0 N N N -36.707 21.772 16.036 -5.429  -7.453 -3.553 DAR 6 HH12 polymer 1 1 165 ? ? ? 
PRD_001021 H74  H74  H 0 0 N N N -37.149 24.757 17.805 -3.412  -7.805 -2.490 DAR 6 HH21 polymer 1 1 166 ? ? ? 
PRD_001021 H75  H75  H 0 0 N N N -35.578 25.389 17.442 -2.913  -6.764 -1.269 DAR 6 HH22 polymer 1 1 167 ? ? ? 
PRD_001021 H76  H76  H 0 1 N N N -32.397 18.543 18.659 -9.864  -2.142 0.765  DAR 7 H    polymer 1 1 168 ? ? ? 
PRD_001021 H77  H77  H 0 1 N N N -29.635 19.600 18.887 -11.118 0.240  -0.366 DAR 7 HA   polymer 1 1 169 ? ? ? 
PRD_001021 H78  H78  H 0 1 N N N -29.657 18.687 21.139 -12.422 0.677  1.736  DAR 7 HB2  polymer 1 1 170 ? ? ? 
PRD_001021 H79  H79  H 0 1 N N N -31.429 18.410 21.060 -11.387 -0.498 2.582  DAR 7 HB3  polymer 1 1 171 ? ? ? 
PRD_001021 H80  H80  H 0 1 N N N -30.906 16.333 20.319 -9.387  0.854  2.013  DAR 7 HG2  polymer 1 1 172 ? ? ? 
PRD_001021 H81  H81  H 0 1 N N N -30.504 17.137 18.764 -10.423 2.029  1.166  DAR 7 HG3  polymer 1 1 173 ? ? ? 
PRD_001021 H82  H82  H 0 1 N N N -28.167 17.201 19.286 -11.639 2.479  3.280  DAR 7 HD2  polymer 1 1 174 ? ? ? 
PRD_001021 H83  H83  H 0 1 N N N -28.462 16.797 21.012 -10.604 1.304  4.126  DAR 7 HD3  polymer 1 1 175 ? ? ? 
PRD_001021 H84  H84  H 0 1 N N N -28.222 14.916 18.844 -8.943  3.204  2.858  DAR 7 HE   polymer 1 1 176 ? ? ? 
PRD_001021 H85  H85  H 0 0 N N N -30.425 13.800 22.049 -11.306 2.960  5.412  DAR 7 HH11 polymer 1 1 177 ? ? ? 
PRD_001021 H86  H86  H 0 0 N N N -30.086 15.483 21.822 -10.666 4.198  6.349  DAR 7 HH12 polymer 1 1 178 ? ? ? 
PRD_001021 H87  H87  H 0 0 N N N -29.658 12.255 20.550 -8.791  5.336  5.634  DAR 7 HH21 polymer 1 1 179 ? ? ? 
PRD_001021 H88  H88  H 0 0 N N N -28.731 12.750 19.173 -8.065  4.925  4.175  DAR 7 HH22 polymer 1 1 180 ? ? ? 
PRD_001021 H89  H89  H 0 1 N N N -29.428 21.613 18.985 -13.742 -0.105 0.141  DAR 8 H    polymer 1 1 181 ? ? ? 
PRD_001021 H90  H90  H 0 1 N N N -31.431 23.330 20.372 -14.242 -2.798 -0.870 DAR 8 HA   polymer 1 1 182 ? ? ? 
PRD_001021 H91  H91  H 0 1 N N N -30.356 25.194 19.254 -16.612 -1.980 -1.024 DAR 8 HB2  polymer 1 1 183 ? ? ? 
PRD_001021 H92  H92  H 0 1 N N N -28.980 24.161 18.735 -16.092 -0.442 -0.295 DAR 8 HB3  polymer 1 1 184 ? ? ? 
PRD_001021 H93  H93  H 0 1 N N N -30.357 22.931 17.191 -14.496 -0.097 -2.161 DAR 8 HG2  polymer 1 1 185 ? ? ? 
PRD_001021 H94  H94  H 0 1 N N N -31.869 23.606 17.888 -15.016 -1.635 -2.890 DAR 8 HG3  polymer 1 1 186 ? ? ? 
PRD_001021 H95  H95  H 0 1 N N N -31.440 24.696 15.754 -17.328 -0.762 -3.085 DAR 8 HD2  polymer 1 1 187 ? ? ? 
PRD_001021 H96  H96  H 0 1 N N N -31.154 25.886 17.070 -16.809 0.777  -2.356 DAR 8 HD3  polymer 1 1 188 ? ? ? 
PRD_001021 H97  H97  H 0 1 N N N -28.934 24.410 15.677 -15.159 0.246  -4.586 DAR 8 HE   polymer 1 1 189 ? ? ? 
PRD_001021 H98  H98  H 0 0 N N N -27.061 27.325 15.905 -18.473 0.991  -3.795 DAR 8 HH11 polymer 1 1 190 ? ? ? 
PRD_001021 H99  H99  H 0 0 N N N -27.111 25.691 15.332 -18.812 1.788  -5.235 DAR 8 HH12 polymer 1 1 191 ? ? ? 
PRD_001021 H100 H100 H 0 0 N N N -28.890 28.245 16.968 -17.177 2.000  -6.848 DAR 8 HH21 polymer 1 1 192 ? ? ? 
PRD_001021 H101 H101 H 0 0 N N N -30.325 27.303 17.199 -15.647 1.358  -6.584 DAR 8 HH22 polymer 1 1 193 ? ? ? 
PRD_001021 H102 H102 H 0 1 N N N -28.190 22.318 22.446 -16.487 -3.791 0.242  NH2 9 HN1  polymer 1 1 194 ? ? ? 
PRD_001021 H103 H103 H 0 1 N N N -28.908 21.421 21.149 -16.384 -3.904 1.915  NH2 9 HN2  polymer 1 1 195 ? ? ? 
# 
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_001021 N1  C1   DOUB Y N 1   
PRD_001021 N1  C4   SING Y N 2   
PRD_001021 C1  N2   SING Y N 3   
PRD_001021 N2  C2   DOUB Y N 4   
PRD_001021 C2  C3   SING Y N 5   
PRD_001021 C2  N5   SING Y N 6   
PRD_001021 C3  C4   DOUB Y N 7   
PRD_001021 C3  N4   SING Y N 8   
PRD_001021 C4  N3   SING N N 9   
PRD_001021 N3  C8   SING N N 10  
PRD_001021 N3  C9   SING N N 11  
PRD_001021 N4  C5   DOUB Y N 12  
PRD_001021 C5  N5   SING Y N 13  
PRD_001021 C6  C8   SING N N 14  
PRD_001021 C6  N6   SING N N 15  
PRD_001021 C7  C9   SING N N 16  
PRD_001021 C7  N6   SING N N 17  
PRD_001021 C1  H1   SING N N 18  
PRD_001021 C5  H2   SING N N 19  
PRD_001021 N5  H3   SING N N 20  
PRD_001021 C6  H4   SING N N 21  
PRD_001021 C6  H5   SING N N 22  
PRD_001021 C7  H6   SING N N 23  
PRD_001021 C7  H7   SING N N 24  
PRD_001021 C8  H8   SING N N 25  
PRD_001021 C8  H9   SING N N 26  
PRD_001021 C9  H10  SING N N 27  
PRD_001021 C9  H11  SING N N 28  
PRD_001021 O1  C16  DOUB N N 29  
PRD_001021 O2  C17  DOUB N N 30  
PRD_001021 C10 C11  SING N N 31  
PRD_001021 C10 C12  SING N N 32  
PRD_001021 C10 H12  SING N N 33  
PRD_001021 C10 H13  SING N N 34  
PRD_001021 C11 C13  SING N N 35  
PRD_001021 C11 H14  SING N N 36  
PRD_001021 C11 H15  SING N N 37  
PRD_001021 C12 C14  SING N N 38  
PRD_001021 C12 H16  SING N N 39  
PRD_001021 C12 H17  SING N N 40  
PRD_001021 C13 C15  SING N N 41  
PRD_001021 C13 H18  SING N N 42  
PRD_001021 C13 H19  SING N N 43  
PRD_001021 C14 C16  SING N N 44  
PRD_001021 C14 H20  SING N N 45  
PRD_001021 C14 H21  SING N N 46  
PRD_001021 C15 C17  SING N N 47  
PRD_001021 C15 H22  SING N N 48  
PRD_001021 C15 H23  SING N N 49  
PRD_001021 N7  C18  SING N N 50  
PRD_001021 N7  H24  SING N N 51  
PRD_001021 C18 C19  SING N N 52  
PRD_001021 C18 C23  SING N N 53  
PRD_001021 C18 H25  SING N N 54  
PRD_001021 C19 C20  SING N N 55  
PRD_001021 C19 H26  SING N N 56  
PRD_001021 C19 H27  SING N N 57  
PRD_001021 C20 C21  SING N N 58  
PRD_001021 C20 H28  SING N N 59  
PRD_001021 C20 H29  SING N N 60  
PRD_001021 C21 N8   SING N N 61  
PRD_001021 C21 H30  SING N N 62  
PRD_001021 C21 H31  SING N N 63  
PRD_001021 N8  C22  SING N N 64  
PRD_001021 N8  H32  SING N N 65  
PRD_001021 C22 N9   SING N N 66  
PRD_001021 C22 N10  DOUB N N 67  
PRD_001021 N9  H33  SING N N 68  
PRD_001021 N9  H34  SING N N 69  
PRD_001021 N10 H35  SING N N 70  
PRD_001021 N10 H36  SING N N 71  
PRD_001021 C23 O3   DOUB N N 72  
PRD_001021 N11 C24  SING N N 73  
PRD_001021 N11 H37  SING N N 74  
PRD_001021 C24 C25  SING N N 75  
PRD_001021 C24 C29  SING N N 76  
PRD_001021 C24 H38  SING N N 77  
PRD_001021 C25 C26  SING N N 78  
PRD_001021 C25 H39  SING N N 79  
PRD_001021 C25 H40  SING N N 80  
PRD_001021 C26 C27  SING N N 81  
PRD_001021 C26 H41  SING N N 82  
PRD_001021 C26 H42  SING N N 83  
PRD_001021 C27 N12  SING N N 84  
PRD_001021 C27 H43  SING N N 85  
PRD_001021 C27 H44  SING N N 86  
PRD_001021 N12 C28  SING N N 87  
PRD_001021 N12 H45  SING N N 88  
PRD_001021 C28 N13  SING N N 89  
PRD_001021 C28 N14  DOUB N N 90  
PRD_001021 N13 H46  SING N N 91  
PRD_001021 N13 H47  SING N N 92  
PRD_001021 N14 H48  SING N N 93  
PRD_001021 N14 H49  SING N N 94  
PRD_001021 C29 O4   DOUB N N 95  
PRD_001021 N15 C30  SING N N 96  
PRD_001021 N15 H50  SING N N 97  
PRD_001021 C30 C31  SING N N 98  
PRD_001021 C30 C35  SING N N 99  
PRD_001021 C30 H51  SING N N 100 
PRD_001021 C31 C32  SING N N 101 
PRD_001021 C31 H52  SING N N 102 
PRD_001021 C31 H53  SING N N 103 
PRD_001021 C32 C33  SING N N 104 
PRD_001021 C32 H54  SING N N 105 
PRD_001021 C32 H55  SING N N 106 
PRD_001021 C33 N16  SING N N 107 
PRD_001021 C33 H56  SING N N 108 
PRD_001021 C33 H57  SING N N 109 
PRD_001021 N16 C34  SING N N 110 
PRD_001021 N16 H58  SING N N 111 
PRD_001021 C34 N17  SING N N 112 
PRD_001021 C34 N18  DOUB N N 113 
PRD_001021 N17 H59  SING N N 114 
PRD_001021 N17 H60  SING N N 115 
PRD_001021 N18 H61  SING N N 116 
PRD_001021 N18 H62  SING N N 117 
PRD_001021 C35 O5   DOUB N N 118 
PRD_001021 N19 C36  SING N N 119 
PRD_001021 N19 H63  SING N N 120 
PRD_001021 C36 C37  SING N N 121 
PRD_001021 C36 C41  SING N N 122 
PRD_001021 C36 H64  SING N N 123 
PRD_001021 C37 C38  SING N N 124 
PRD_001021 C37 H65  SING N N 125 
PRD_001021 C37 H66  SING N N 126 
PRD_001021 C38 C39  SING N N 127 
PRD_001021 C38 H67  SING N N 128 
PRD_001021 C38 H68  SING N N 129 
PRD_001021 C39 N20  SING N N 130 
PRD_001021 C39 H69  SING N N 131 
PRD_001021 C39 H70  SING N N 132 
PRD_001021 N20 C40  SING N N 133 
PRD_001021 N20 H71  SING N N 134 
PRD_001021 C40 N21  SING N N 135 
PRD_001021 C40 N22  DOUB N N 136 
PRD_001021 N21 H72  SING N N 137 
PRD_001021 N21 H73  SING N N 138 
PRD_001021 N22 H74  SING N N 139 
PRD_001021 N22 H75  SING N N 140 
PRD_001021 C41 O6   DOUB N N 141 
PRD_001021 N23 C42  SING N N 142 
PRD_001021 N23 H76  SING N N 143 
PRD_001021 C42 C43  SING N N 144 
PRD_001021 C42 C47  SING N N 145 
PRD_001021 C42 H77  SING N N 146 
PRD_001021 C43 C44  SING N N 147 
PRD_001021 C43 H78  SING N N 148 
PRD_001021 C43 H79  SING N N 149 
PRD_001021 C44 C45  SING N N 150 
PRD_001021 C44 H80  SING N N 151 
PRD_001021 C44 H81  SING N N 152 
PRD_001021 C45 N24  SING N N 153 
PRD_001021 C45 H82  SING N N 154 
PRD_001021 C45 H83  SING N N 155 
PRD_001021 N24 C46  SING N N 156 
PRD_001021 N24 H84  SING N N 157 
PRD_001021 C46 N25  SING N N 158 
PRD_001021 C46 N26  DOUB N N 159 
PRD_001021 N25 H85  SING N N 160 
PRD_001021 N25 H86  SING N N 161 
PRD_001021 N26 H87  SING N N 162 
PRD_001021 N26 H88  SING N N 163 
PRD_001021 C47 O7   DOUB N N 164 
PRD_001021 N27 C48  SING N N 165 
PRD_001021 N27 H89  SING N N 166 
PRD_001021 C48 C49  SING N N 167 
PRD_001021 C48 C53  SING N N 168 
PRD_001021 C48 H90  SING N N 169 
PRD_001021 C49 C50  SING N N 170 
PRD_001021 C49 H91  SING N N 171 
PRD_001021 C49 H92  SING N N 172 
PRD_001021 C50 C51  SING N N 173 
PRD_001021 C50 H93  SING N N 174 
PRD_001021 C50 H94  SING N N 175 
PRD_001021 C51 N28  SING N N 176 
PRD_001021 C51 H95  SING N N 177 
PRD_001021 C51 H96  SING N N 178 
PRD_001021 N28 C52  SING N N 179 
PRD_001021 N28 H97  SING N N 180 
PRD_001021 C52 N29  SING N N 181 
PRD_001021 C52 N30  DOUB N N 182 
PRD_001021 N29 H98  SING N N 183 
PRD_001021 N29 H99  SING N N 184 
PRD_001021 N30 H100 SING N N 185 
PRD_001021 N30 H101 SING N N 186 
PRD_001021 C53 O8   DOUB N N 187 
PRD_001021 N31 H102 SING N N 188 
PRD_001021 N31 H103 SING N N 189 
PRD_001021 N6  C17  SING N N 190 
PRD_001021 C16 N7   SING N N 191 
PRD_001021 C23 N11  SING N N 192 
PRD_001021 C29 N15  SING N N 193 
PRD_001021 C35 N19  SING N N 194 
PRD_001021 C41 N23  SING N N 195 
PRD_001021 C47 N27  SING N N 196 
PRD_001021 C53 N31  SING N N 197 
# 
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_001021 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCCC(=O)N3CCN(c2ncnc1c2ncn1)CC3)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])\N"                                                                                                                                                                                                                                                                                                                            
PRD_001021 InChI            InChI                1.03  "InChI=1S/C53H97N31O8/c54-40(87)31(11-5-19-67-48(55)56)78-44(89)33(13-7-21-69-50(59)60)80-46(91)35(15-9-23-71-52(63)64)82-47(92)36(16-10-24-72-53(65)66)81-45(90)34(14-8-22-70-51(61)62)79-43(88)32(12-6-20-68-49(57)58)77-37(85)17-3-1-2-4-18-38(86)83-25-27-84(28-26-83)42-39-41(74-29-73-39)75-30-76-42/h29-36H,1-28H2,(H2,54,87)(H,77,85)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H4,55,56,67)(H4,57,58,68)(H4,59,60,69)(H4,61,62,70)(H4,63,64,71)(H4,65,66,72)(H,73,74,75,76)/p+6/t31-,32?,33+,34+,35-,36+/m0/s1" 
PRD_001021 InChIKey         InChI                1.03  HDAQYTDEJISQDF-BGOLHLTASA-T                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_001021 SMILES_CANONICAL CACTVS               3.370 "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23)C(N)=O"                                                                                                                                                                                                                                                                                                 
PRD_001021 SMILES           CACTVS               3.370 "NC(=[NH2+])NCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23)C(N)=O"                                                                                                                                                                                                                                                                                                             
PRD_001021 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1[nH]c2c(n1)c(ncn2)N3CCN(CC3)C(=O)CCCCCCC(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N"                                                                                                                                                                                                                                                                                                   
PRD_001021 SMILES           "OpenEye OEToolkits" 1.7.6 "c1[nH]c2c(n1)c(ncn2)N3CCN(CC3)C(=O)CCCCCCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N"                                                                                                                                                                                                                                                                                                                           
# 
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 
PRD_001021 "SYSTEMATIC NAME" ACDLabs              12.01 "N~5~-[amino(iminio)methyl]-N~2~-{8-oxo-8-[4-(9H-purin-6-yl)piperazin-1-yl]octanoyl}-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithinamide"                                                                                                                                                                                                                                                                                   
PRD_001021 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4R)-5-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-4-[[8-oxidanylidene-8-[4-(9H-purin-6-yl)piperazin-1-yl]octanoyl]amino]pentyl]amino]-azanyl-methylidene]azanium" 
# 
