data_PRDCC_001088
# 
_chem_comp.id                                    PRD_001088 
_chem_comp.name                                  "D-peptide inhibitor" 
_chem_comp.formula                               "C75 H106 N17 O17" 
_chem_comp.formula_weight                        1517.748 
_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_001088 N1   N1   N 0 1 N N N 26.627 -2.222  27.236 -18.384 -0.122 -0.348 DAS 1  N    polymer 1 1 1   ? ? ? 
PRD_001088 C1   C1   C 0 1 N N R 25.273 -1.861  27.816 -17.555 -1.120 -1.038 DAS 1  CA   polymer 1 1 2   ? ? ? 
PRD_001088 C2   C2   C 0 1 N N N 24.178 -2.045  26.779 -16.188 -1.162 -0.404 DAS 1  C    polymer 1 1 3   ? ? ? 
PRD_001088 O1   O1   O 0 1 N N N 24.474 -2.490  25.685 -16.026 -0.730 0.717  DAS 1  O    polymer 1 1 4   ? ? ? 
PRD_001088 C3   C3   C 0 1 N N N 24.933 -2.802  28.940 -18.213 -2.497 -0.923 DAS 1  CB   polymer 1 1 5   ? ? ? 
PRD_001088 C4   C4   C 0 1 N N N 25.842 -2.546  30.109 -19.526 -2.489 -1.662 DAS 1  CG   polymer 1 1 6   ? ? ? 
PRD_001088 O2   O2   O 0 1 N N N 25.322 -2.647  31.248 -19.898 -1.486 -2.224 DAS 1  OD1  polymer 1 1 7   ? ? ? 
PRD_001088 O3   O3   O 0 1 N N N 27.041 -2.250  29.918 -20.283 -3.597 -1.697 DAS 1  OD2  polymer 1 1 8   ? ? ? 
PRD_001088 N2   N2   N 0 1 N N N 22.934 -1.706  27.119 -15.146 -1.680 -1.084 DTR 2  N    polymer 1 1 9   ? ? ? 
PRD_001088 C5   C5   C 0 1 N N R 21.785 -1.890  26.197 -13.818 -1.721 -0.469 DTR 2  CA   polymer 1 1 10  ? ? ? 
PRD_001088 C6   C6   C 0 1 N N N 20.524 -1.213  26.778 -13.875 -2.556 0.812  DTR 2  CB   polymer 1 1 11  ? ? ? 
PRD_001088 C7   C7   C 0 1 Y N N 19.430 -0.940  25.779 -14.197 -3.986 0.465  DTR 2  CG   polymer 1 1 12  ? ? ? 
PRD_001088 C8   C8   C 0 1 Y N N 19.241 0.219   25.061 -15.414 -4.553 0.465  DTR 2  CD1  polymer 1 1 13  ? ? ? 
PRD_001088 N3   N3   N 0 1 Y N N 18.121 0.112   24.274 -15.317 -5.867 0.097  DTR 2  NE1  polymer 1 1 14  ? ? ? 
PRD_001088 C9   C9   C 0 1 Y N N 17.573 -1.131  24.450 -14.002 -6.186 -0.156 DTR 2  CE2  polymer 1 1 15  ? ? ? 
PRD_001088 C10  C10  C 0 1 Y N N 16.438 -1.702  23.852 -13.360 -7.354 -0.554 DTR 2  CZ2  polymer 1 1 16  ? ? ? 
PRD_001088 C11  C11  C 0 1 Y N N 16.098 -2.983  24.219 -11.993 -7.357 -0.729 DTR 2  CH2  polymer 1 1 17  ? ? ? 
PRD_001088 C12  C12  C 0 1 Y N N 16.851 -3.689  25.179 -11.248 -6.207 -0.511 DTR 2  CZ3  polymer 1 1 18  ? ? ? 
PRD_001088 C13  C13  C 0 1 Y N N 17.994 -3.125  25.773 -11.859 -5.049 -0.118 DTR 2  CE3  polymer 1 1 19  ? ? ? 
PRD_001088 C14  C14  C 0 1 Y N N 18.366 -1.823  25.395 -13.243 -5.021 0.058  DTR 2  CD2  polymer 1 1 20  ? ? ? 
PRD_001088 C15  C15  C 0 1 N N N 21.528 -3.374  25.888 -13.375 -0.319 -0.136 DTR 2  C    polymer 1 1 21  ? ? ? 
PRD_001088 O4   O4   O 0 1 N N N 21.514 -3.817  24.704 -14.195 0.569  -0.040 DTR 2  O    polymer 1 1 22  ? ? ? 
PRD_001088 N4   N4   N 0 1 N N N 21.343 -4.144  26.954 -12.068 -0.053 0.056  DTR 3  N    polymer 1 1 23  ? ? ? 
PRD_001088 C16  C16  C 0 1 N N R 21.070 -5.569  26.797 -11.637 1.309  0.379  DTR 3  CA   polymer 1 1 24  ? ? ? 
PRD_001088 C17  C17  C 0 1 N N N 20.249 -6.092  27.995 -11.460 2.109  -0.913 DTR 3  CB   polymer 1 1 25  ? ? ? 
PRD_001088 C18  C18  C 0 1 Y N N 19.940 -7.501  27.779 -12.795 2.264  -1.595 DTR 3  CG   polymer 1 1 26  ? ? ? 
PRD_001088 C19  C19  C 0 1 Y N N 20.728 -8.584  28.085 -13.291 1.482  -2.566 DTR 3  CD1  polymer 1 1 27  ? ? ? 
PRD_001088 N5   N5   N 0 1 Y N N 20.119 -9.740  27.650 -14.530 1.929  -2.939 DTR 3  NE1  polymer 1 1 28  ? ? ? 
PRD_001088 C20  C20  C 0 1 Y N N 18.953 -9.404  27.007 -14.870 3.038  -2.197 DTR 3  CE2  polymer 1 1 29  ? ? ? 
PRD_001088 C21  C21  C 0 1 Y N N 17.994 -10.223 26.385 -15.987 3.865  -2.169 DTR 3  CZ2  polymer 1 1 30  ? ? ? 
PRD_001088 C22  C22  C 0 1 Y N N 16.911 -9.603  25.814 -16.032 4.925  -1.289 DTR 3  CH2  polymer 1 1 31  ? ? ? 
PRD_001088 C23  C23  C 0 1 Y N N 16.746 -8.194  25.861 -14.973 5.176  -0.429 DTR 3  CZ3  polymer 1 1 32  ? ? ? 
PRD_001088 C24  C24  C 0 1 Y N N 17.693 -7.392  26.462 -13.865 4.376  -0.440 DTR 3  CE3  polymer 1 1 33  ? ? ? 
PRD_001088 C25  C25  C 0 1 Y N N 18.818 -8.001  27.062 -13.801 3.293  -1.319 DTR 3  CD2  polymer 1 1 34  ? ? ? 
PRD_001088 C26  C26  C 0 1 N N N 22.358 -6.389  26.696 -10.328 1.259  1.123  DTR 3  C    polymer 1 1 35  ? ? ? 
PRD_001088 O5   O5   O 0 1 N N N 23.269 -6.136  27.463 -9.805  0.191  1.359  DTR 3  O    polymer 1 1 36  ? ? ? 
PRD_001088 N6   N6   N 0 1 N N N 22.457 -7.351  25.745 -9.737  2.402  1.525  DPR 4  N    polymer 1 1 37  ? ? ? 
PRD_001088 C27  C27  C 0 1 N N R 21.701 -7.716  24.561 -8.464  2.498  2.255  DPR 4  CA   polymer 1 1 38  ? ? ? 
PRD_001088 C28  C28  C 0 1 N N N 21.592 -9.172  24.599 -8.201  3.995  2.522  DPR 4  CB   polymer 1 1 39  ? ? ? 
PRD_001088 C29  C29  C 0 1 N N N 23.173 -9.410  24.773 -9.618  4.620  2.425  DPR 4  CG   polymer 1 1 40  ? ? ? 
PRD_001088 C30  C30  C 0 1 N N N 23.626 -8.262  25.795 -10.256 3.763  1.300  DPR 4  CD   polymer 1 1 41  ? ? ? 
PRD_001088 C31  C31  C 0 1 N N N 21.608 -6.946  23.260 -7.350  1.922  1.420  DPR 4  C    polymer 1 1 42  ? ? ? 
PRD_001088 O6   O6   O 0 1 N N N 20.626 -7.049  22.510 -7.587  1.472  0.319  DPR 4  O    polymer 1 1 43  ? ? ? 
PRD_001088 N7   N7   N 0 1 N N N 22.742 -6.326  22.944 -6.089  1.907  1.897  DLE 5  N    polymer 1 1 44  ? ? ? 
PRD_001088 C32  C32  C 0 1 N N R 23.066 -5.976  21.566 -5.006  1.347  1.086  DLE 5  CA   polymer 1 1 45  ? ? ? 
PRD_001088 C33  C33  C 0 1 N N N 24.485 -5.391  21.472 -4.945  -0.168 1.290  DLE 5  CB   polymer 1 1 46  ? ? ? 
PRD_001088 C34  C34  C 0 1 N N N 25.560 -6.485  21.665 -6.227  -0.807 0.751  DLE 5  CG   polymer 1 1 47  ? ? ? 
PRD_001088 C35  C35  C 0 1 N N N 25.205 -7.738  20.886 -6.298  -0.606 -0.764 DLE 5  CD1  polymer 1 1 48  ? ? ? 
PRD_001088 C36  C36  C 0 1 N N N 26.973 -6.019  21.278 -6.222  -2.304 1.067  DLE 5  CD2  polymer 1 1 49  ? ? ? 
PRD_001088 C37  C37  C 0 1 N N N 22.154 -4.971  20.968 -3.695  1.963  1.503  DLE 5  C    polymer 1 1 50  ? ? ? 
PRD_001088 O7   O7   O 0 1 N N N 21.997 -4.921  19.714 -3.669  2.788  2.392  DLE 5  O    polymer 1 1 51  ? ? ? 
PRD_001088 N8   N8   N 0 1 N N N 21.609 -4.111  21.805 -2.553  1.597  0.890  DAL 6  N    polymer 1 1 52  ? ? ? 
PRD_001088 C38  C38  C 0 1 N N R 20.629 -3.114  21.354 -1.279  2.195  1.296  DAL 6  CA   polymer 1 1 53  ? ? ? 
PRD_001088 C39  C39  C 0 1 N N N 20.397 -2.030  22.426 -1.079  3.520  0.557  DAL 6  CB   polymer 1 1 54  ? ? ? 
PRD_001088 C40  C40  C 0 1 N N N 19.296 -3.767  20.970 -0.151  1.255  0.956  DAL 6  C    polymer 1 1 55  ? ? ? 
PRD_001088 O8   O8   O 0 1 N N N 18.601 -3.302  20.047 -0.388  0.190  0.427  DAL 6  O    polymer 1 1 56  ? ? ? 
PRD_001088 N9   N9   N 0 1 N N N 18.963 -4.863  21.642 1.121   1.598  1.241  DPN 7  N    polymer 1 1 57  ? ? ? 
PRD_001088 C41  C41  C 0 1 N N R 17.731 -5.636  21.326 2.218   0.684  0.911  DPN 7  CA   polymer 1 1 58  ? ? ? 
PRD_001088 C42  C42  C 0 1 N N N 17.995 -6.487  20.113 3.492   1.470  0.739  DPN 7  C    polymer 1 1 59  ? ? ? 
PRD_001088 O9   O9   O 0 1 N N N 17.128 -6.627  19.269 3.485   2.675  0.878  DPN 7  O    polymer 1 1 60  ? ? ? 
PRD_001088 C43  C43  C 0 1 N N N 17.340 -6.562  22.479 2.393   -0.331 2.042  DPN 7  CB   polymer 1 1 61  ? ? ? 
PRD_001088 C44  C44  C 0 1 Y N N 16.064 -7.366  22.226 1.165   -1.199 2.133  DPN 7  CG   polymer 1 1 62  ? ? ? 
PRD_001088 C45  C45  C 0 1 Y N N 16.057 -8.741  22.350 1.091   -2.371 1.404  DPN 7  CD1  polymer 1 1 63  ? ? ? 
PRD_001088 C46  C46  C 0 1 Y N N 14.896 -6.732  21.871 0.114   -0.826 2.950  DPN 7  CD2  polymer 1 1 64  ? ? ? 
PRD_001088 C47  C47  C 0 1 Y N N 14.877 -9.485  22.125 -0.036  -3.167 1.488  DPN 7  CE1  polymer 1 1 65  ? ? ? 
PRD_001088 C48  C48  C 0 1 Y N N 13.705 -7.469  21.607 -1.013  -1.622 3.034  DPN 7  CE2  polymer 1 1 66  ? ? ? 
PRD_001088 C49  C49  C 0 1 Y N N 13.702 -8.845  21.753 -1.089  -2.791 2.301  DPN 7  CZ   polymer 1 1 67  ? ? ? 
PRD_001088 N10  N10  N 0 1 N N N 19.205 -7.046  20.013 4.639   0.834  0.430  DGL 8  N    polymer 1 1 68  ? ? ? 
PRD_001088 C50  C50  C 0 1 N N R 19.581 -7.804  18.839 5.878   1.598  0.263  DGL 8  CA   polymer 1 1 69  ? ? ? 
PRD_001088 C51  C51  C 0 1 N N N 19.608 -6.903  17.604 7.060   0.704  0.534  DGL 8  C    polymer 1 1 70  ? ? ? 
PRD_001088 O10  O10  O 0 1 N N N 19.255 -7.357  16.523 6.885   -0.457 0.837  DGL 8  O    polymer 1 1 71  ? ? ? 
PRD_001088 C52  C52  C 0 1 N N N 20.999 -8.379  19.104 5.959   2.131  -1.169 DGL 8  CB   polymer 1 1 72  ? ? ? 
PRD_001088 C53  C53  C 0 1 N N N 20.924 -9.629  19.998 4.830   3.135  -1.405 DGL 8  CG   polymer 1 1 73  ? ? ? 
PRD_001088 C54  C54  C 0 1 N N N 22.296 -10.181 20.285 4.910   3.659  -2.816 DGL 8  CD   polymer 1 1 74  ? ? ? 
PRD_001088 O11  O11  O 0 1 N N N 22.864 -9.910  21.381 5.781   3.270  -3.556 DGL 8  OE1  polymer 1 1 75  ? ? ? 
PRD_001088 O12  O12  O 0 1 N N N 22.794 -10.887 19.391 4.013   4.559  -3.249 DGL 8  OE2  polymer 1 1 76  ? ? ? 
PRD_001088 N11  N11  N 0 1 N N N 20.026 -5.641  17.757 8.312   1.194  0.440  DAL 9  N    polymer 1 1 77  ? ? ? 
PRD_001088 C55  C55  C 0 1 N N R 20.029 -4.664  16.631 9.461   0.325  0.703  DAL 9  CA   polymer 1 1 78  ? ? ? 
PRD_001088 C56  C56  C 0 1 N N N 20.658 -3.389  17.012 9.744   0.295  2.207  DAL 9  CB   polymer 1 1 79  ? ? ? 
PRD_001088 C57  C57  C 0 1 N N N 18.589 -4.422  16.205 10.670  0.855  -0.024 DAL 9  C    polymer 1 1 80  ? ? ? 
PRD_001088 O13  O13  O 0 1 N N N 18.272 -4.368  15.001 10.580  1.860  -0.697 DAL 9  O    polymer 1 1 81  ? ? ? 
PRD_001088 N12  N12  N 0 1 N N N 17.697 -4.320  17.185 11.851  0.212  0.072  DLE 10 N    polymer 1 1 82  ? ? ? 
PRD_001088 C58  C58  C 0 1 N N R 16.261 -4.217  16.844 13.025  0.728  -0.635 DLE 10 CA   polymer 1 1 83  ? ? ? 
PRD_001088 C59  C59  C 0 1 N N N 15.334 -4.106  18.077 13.025  0.205  -2.073 DLE 10 CB   polymer 1 1 84  ? ? ? 
PRD_001088 C60  C60  C 0 1 N N N 15.569 -2.729  18.702 11.819  0.774  -2.822 DLE 10 CG   polymer 1 1 85  ? ? ? 
PRD_001088 C61  C61  C 0 1 N N N 15.145 -1.598  17.765 11.965  2.292  -2.944 DLE 10 CD1  polymer 1 1 86  ? ? ? 
PRD_001088 C62  C62  C 0 1 N N N 14.850 -2.539  20.050 11.748  0.155  -4.220 DLE 10 CD2  polymer 1 1 87  ? ? ? 
PRD_001088 C63  C63  C 0 1 N N N 15.737 -5.340  16.009 14.277  0.267  0.067  DLE 10 C    polymer 1 1 88  ? ? ? 
PRD_001088 O14  O14  O 0 1 N N N 15.022 -5.102  15.020 14.195  -0.424 1.061  DLE 10 O    polymer 1 1 89  ? ? ? 
PRD_001088 N13  N13  N 0 1 N N N 16.082 -6.569  16.399 15.486  0.623  -0.409 DLE 11 N    polymer 1 1 90  ? ? ? 
PRD_001088 C64  C64  C 0 1 N N R 15.538 -7.746  15.787 16.699  0.268  0.333  DLE 11 CA   polymer 1 1 91  ? ? ? 
PRD_001088 C65  C65  C 0 1 N N N 15.960 -9.001  16.554 16.921  1.278  1.460  DLE 11 CB   polymer 1 1 92  ? ? ? 
PRD_001088 C66  C66  C 0 1 N N N 15.095 -9.576  17.676 18.090  0.819  2.334  DLE 11 CG   polymer 1 1 93  ? ? ? 
PRD_001088 C67  C67  C 0 1 N N N 14.650 -8.574  18.718 18.418  1.906  3.360  DLE 11 CD1  polymer 1 1 94  ? ? ? 
PRD_001088 C68  C68  C 0 1 N N N 13.871 -10.263 17.104 17.707  -0.470 3.062  DLE 11 CD2  polymer 1 1 95  ? ? ? 
PRD_001088 C69  C69  C 0 1 N N N 16.065 -7.783  14.358 17.882  0.288  -0.600 DLE 11 C    polymer 1 1 96  ? ? ? 
PRD_001088 O15  O15  O 0 1 N N N 15.376 -8.261  13.453 17.768  0.753  -1.714 DLE 11 O    polymer 1 1 97  ? ? ? 
PRD_001088 N14  N14  N 0 1 N N N 17.277 -7.260  14.163 19.067  -0.211 -0.195 DAR 12 N    polymer 1 1 98  ? ? ? 
PRD_001088 C70  C70  C 0 1 N N R 17.905 -7.253  12.862 20.236  -0.127 -1.075 DAR 12 CA   polymer 1 1 99  ? ? ? 
PRD_001088 C71  C71  C 0 1 N N N 19.441 -7.226  13.083 21.223  -1.240 -0.718 DAR 12 CB   polymer 1 1 100 ? ? ? 
PRD_001088 C72  C72  C 0 1 N N N 20.099 -6.843  11.766 20.589  -2.600 -1.017 DAR 12 CG   polymer 1 1 101 ? ? ? 
PRD_001088 C73  C73  C 0 1 N N N 21.617 -7.035  11.800 21.577  -3.712 -0.661 DAR 12 CD   polymer 1 1 102 ? ? ? 
PRD_001088 N15  N15  N 0 1 N N N 21.856 -7.853  10.600 20.969  -5.015 -0.947 DAR 12 NE   polymer 1 1 103 ? ? ? 
PRD_001088 C74  C74  C 0 1 N N N 22.519 -9.032  10.494 21.671  -6.164 -0.706 DAR 12 CZ   polymer 1 1 104 ? ? ? 
PRD_001088 N16  N16  N 0 1 N N N 23.078 -9.594  11.572 22.906  -6.100 -0.211 DAR 12 NH1  polymer 1 1 105 ? ? ? 
PRD_001088 N17  N17  N 1 1 N N N 22.633 -9.665  9.320  21.118  -7.348 -0.966 DAR 12 NH2  polymer 1 1 106 ? ? ? 
PRD_001088 C75  C75  C 0 1 N N N 17.299 -6.178  11.980 20.903  1.213  -0.897 DAR 12 C    polymer 1 1 107 ? ? ? 
PRD_001088 O16  O16  O 0 1 N N N 16.891 -6.427  10.847 20.449  2.015  -0.116 DAR 12 O    polymer 1 1 108 ? ? ? 
PRD_001088 O17  O17  O 0 1 N Y N 17.113 -4.999  12.342 22.001  1.515  -1.607 DAR 12 OXT  polymer 1 1 109 ? ? ? 
PRD_001088 H1   H1   H 0 1 N N N 27.333 -2.095  27.932 -19.284 -0.029 -0.795 DAS 1  H    polymer 1 1 110 ? ? ? 
PRD_001088 H2   H2   H 0 1 N Y N 26.619 -3.177  26.940 -18.487 -0.351 0.629  DAS 1  H2   polymer 1 1 111 ? ? ? 
PRD_001088 H3   H3   H 0 1 N N N 25.281 -0.822  28.177 -17.460 -0.850 -2.089 DAS 1  HA   polymer 1 1 112 ? ? ? 
PRD_001088 H4   H4   H 0 1 N N N 23.889 -2.642  29.247 -17.556 -3.251 -1.356 DAS 1  HB2  polymer 1 1 113 ? ? ? 
PRD_001088 H5   H5   H 0 1 N N N 25.060 -3.840  28.599 -18.389 -2.729 0.128  DAS 1  HB3  polymer 1 1 114 ? ? ? 
PRD_001088 H6   H6   H 0 1 N N N 27.473 -2.120  30.754 -21.117 -3.544 -2.184 DAS 1  HD2  polymer 1 1 115 ? ? ? 
PRD_001088 H7   H7   H 0 1 N N N 22.770 -1.315  28.025 -15.276 -2.025 -1.982 DTR 2  H2   polymer 1 1 116 ? ? ? 
PRD_001088 H8   H8   H 0 1 N N N 22.022 -1.389  25.247 -13.109 -2.170 -1.164 DTR 2  HA   polymer 1 1 117 ? ? ? 
PRD_001088 H9   H9   H 0 1 N N N 20.115 -1.868  27.561 -12.909 -2.513 1.317  DTR 2  HB2  polymer 1 1 118 ? ? ? 
PRD_001088 H10  H10  H 0 1 N N N 20.826 -0.254  27.224 -14.647 -2.158 1.471  DTR 2  HB3  polymer 1 1 119 ? ? ? 
PRD_001088 H11  H11  H 0 1 N N N 19.881 1.087   25.110 -16.334 -4.046 0.719  DTR 2  HD1  polymer 1 1 120 ? ? ? 
PRD_001088 H12  H12  H 0 1 N N N 17.764 0.825   23.671 -16.064 -6.482 0.024  DTR 2  HE1  polymer 1 1 121 ? ? ? 
PRD_001088 H13  H13  H 0 1 N N N 15.852 -1.154  23.129 -13.930 -8.254 -0.726 DTR 2  HZ2  polymer 1 1 122 ? ? ? 
PRD_001088 H14  H14  H 0 1 N N N 15.240 -3.456  23.764 -11.496 -8.265 -1.038 DTR 2  HH2  polymer 1 1 123 ? ? ? 
PRD_001088 H15  H15  H 0 1 N N N 16.544 -4.684  25.464 -10.178 -6.226 -0.652 DTR 2  HZ3  polymer 1 1 124 ? ? ? 
PRD_001088 H16  H16  H 0 1 N N N 18.571 -3.677  26.500 -11.273 -4.157 0.050  DTR 2  HE3  polymer 1 1 125 ? ? ? 
PRD_001088 H17  H17  H 0 1 N N N 21.391 -3.745  27.870 -11.412 -0.763 -0.021 DTR 3  H2   polymer 1 1 126 ? ? ? 
PRD_001088 H18  H18  H 0 1 N N N 20.483 -5.729  25.881 -12.391 1.790  1.003  DTR 3  HA   polymer 1 1 127 ? ? ? 
PRD_001088 H19  H19  H 0 1 N N N 20.834 -5.980  28.920 -11.056 3.094  -0.678 DTR 3  HB2  polymer 1 1 128 ? ? ? 
PRD_001088 H20  H20  H 0 1 N N N 19.314 -5.518  28.080 -10.773 1.582  -1.575 DTR 3  HB3  polymer 1 1 129 ? ? ? 
PRD_001088 H21  H21  H 0 1 N N N 21.681 -8.536  28.590 -12.787 0.626  -2.991 DTR 3  HD1  polymer 1 1 130 ? ? ? 
PRD_001088 H22  H22  H 0 1 N N N 20.467 -10.668 27.780 -15.086 1.524  -3.623 DTR 3  HE1  polymer 1 1 131 ? ? ? 
PRD_001088 H23  H23  H 0 1 N N N 18.105 -11.297 26.358 -16.817 3.679  -2.835 DTR 3  HZ2  polymer 1 1 132 ? ? ? 
PRD_001088 H24  H24  H 0 1 N N N 16.164 -10.203 25.316 -16.901 5.567  -1.269 DTR 3  HH2  polymer 1 1 133 ? ? ? 
PRD_001088 H25  H25  H 0 1 N N N 15.868 -7.745  25.421 -15.024 6.011  0.255  DTR 3  HZ3  polymer 1 1 134 ? ? ? 
PRD_001088 H26  H26  H 0 1 N N N 17.577 -6.318  26.474 -13.044 4.577  0.233  DTR 3  HE3  polymer 1 1 135 ? ? ? 
PRD_001088 H27  H27  H 0 1 N N N 20.697 -7.479  24.943 -8.538  1.960  3.201  DPR 4  HA   polymer 1 1 136 ? ? ? 
PRD_001088 H28  H28  H 0 1 N N N 21.004 -9.538  25.453 -7.782  4.141  3.518  DPR 4  HB2  polymer 1 1 137 ? ? ? 
PRD_001088 H29  H29  H 0 1 N N N 21.191 -9.599  23.668 -7.542  4.412  1.761  DPR 4  HB3  polymer 1 1 138 ? ? ? 
PRD_001088 H30  H30  H 0 1 N N N 23.375 -10.407 25.190 -10.160 4.506  3.363  DPR 4  HG2  polymer 1 1 139 ? ? ? 
PRD_001088 H31  H31  H 0 1 N N N 23.693 -9.304  23.810 -9.563  5.668  2.132  DPR 4  HG3  polymer 1 1 140 ? ? ? 
PRD_001088 H32  H32  H 0 1 N N N 24.543 -7.759  25.455 -9.950  4.129  0.320  DPR 4  HD2  polymer 1 1 141 ? ? ? 
PRD_001088 H33  H33  H 0 1 N N N 23.781 -8.663  26.808 -11.343 3.774  1.387  DPR 4  HD3  polymer 1 1 142 ? ? ? 
PRD_001088 H34  H34  H 0 1 N N N 23.389 -6.094  23.670 -5.899  2.266  2.778  DLE 5  H    polymer 1 1 143 ? ? ? 
PRD_001088 H35  H35  H 0 1 N N N 23.035 -6.887  20.950 -5.190  1.564  0.034  DLE 5  HA   polymer 1 1 144 ? ? ? 
PRD_001088 H36  H36  H 0 1 N N N 24.617 -4.930  20.482 -4.085  -0.573 0.757  DLE 5  HB2  polymer 1 1 145 ? ? ? 
PRD_001088 H37  H37  H 0 1 N N N 24.609 -4.626  22.252 -4.850  -0.388 2.354  DLE 5  HB3  polymer 1 1 146 ? ? ? 
PRD_001088 H38  H38  H 0 1 N N N 25.577 -6.746  22.733 -7.092  -0.339 1.221  DLE 5  HG   polymer 1 1 147 ? ? ? 
PRD_001088 H39  H39  H 0 0 N N N 25.984 -8.499  21.040 -5.433  -1.074 -1.234 DLE 5  HD11 polymer 1 1 148 ? ? ? 
PRD_001088 H40  H40  H 0 0 N N N 24.238 -8.127  21.238 -7.211  -1.061 -1.148 DLE 5  HD12 polymer 1 1 149 ? ? ? 
PRD_001088 H41  H41  H 0 0 N N N 25.135 -7.496  19.815 -6.301  0.461  -0.989 DLE 5  HD13 polymer 1 1 150 ? ? ? 
PRD_001088 H42  H42  H 0 0 N N N 27.687 -6.840  21.438 -6.171  -2.447 2.146  DLE 5  HD21 polymer 1 1 151 ? ? ? 
PRD_001088 H43  H43  H 0 0 N N N 26.984 -5.725  20.218 -7.135  -2.759 0.683  DLE 5  HD22 polymer 1 1 152 ? ? ? 
PRD_001088 H44  H44  H 0 0 N N N 27.259 -5.158  21.901 -5.357  -2.772 0.597  DLE 5  HD23 polymer 1 1 153 ? ? ? 
PRD_001088 H45  H45  H 0 1 N N N 21.869 -4.138  22.770 -2.573  0.937  0.179  DAL 6  H    polymer 1 1 154 ? ? ? 
PRD_001088 H46  H46  H 0 1 N N N 21.027 -2.615  20.458 -1.289  2.377  2.371  DAL 6  HA   polymer 1 1 155 ? ? ? 
PRD_001088 H47  H47  H 0 1 N N N 19.660 -1.301  22.058 -1.069  3.338  -0.518 DAL 6  HB1  polymer 1 1 156 ? ? ? 
PRD_001088 H48  H48  H 0 1 N N N 20.020 -2.500  23.346 -1.895  4.200  0.802  DAL 6  HB2  polymer 1 1 157 ? ? ? 
PRD_001088 H49  H49  H 0 1 N N N 21.346 -1.516  22.639 -0.131  3.965  0.859  DAL 6  HB3  polymer 1 1 158 ? ? ? 
PRD_001088 H50  H50  H 0 1 N N N 19.557 -5.178  22.382 1.311   2.450  1.664  DPN 7  H    polymer 1 1 159 ? ? ? 
PRD_001088 H51  H51  H 0 1 N N N 16.901 -4.945  21.118 1.986   0.159  -0.016 DPN 7  HA   polymer 1 1 160 ? ? ? 
PRD_001088 H52  H52  H 0 1 N N N 18.166 -7.268  22.650 3.264   -0.954 1.839  DPN 7  HB2  polymer 1 1 161 ? ? ? 
PRD_001088 H53  H53  H 0 1 N N N 17.189 -5.948  23.379 2.536   0.197  2.985  DPN 7  HB3  polymer 1 1 162 ? ? ? 
PRD_001088 H54  H54  H 0 1 N N N 16.967 -9.255  22.623 1.913   -2.664 0.769  DPN 7  HD1  polymer 1 1 163 ? ? ? 
PRD_001088 H55  H55  H 0 1 N N N 14.881 -5.655  21.791 0.174   0.088  3.524  DPN 7  HD2  polymer 1 1 164 ? ? ? 
PRD_001088 H56  H56  H 0 1 N N N 14.889 -10.558 22.243 -0.094  -4.082 0.918  DPN 7  HE1  polymer 1 1 165 ? ? ? 
PRD_001088 H57  H57  H 0 1 N N N 12.808 -6.955  21.294 -1.834  -1.330 3.673  DPN 7  HE2  polymer 1 1 166 ? ? ? 
PRD_001088 H58  H58  H 0 1 N N N 12.800 -9.413  21.580 -1.970  -3.413 2.366  DPN 7  HZ   polymer 1 1 167 ? ? ? 
PRD_001088 H59  H59  H 0 1 N N N 19.860 -6.939  20.761 4.645   -0.129 0.319  DGL 8  H    polymer 1 1 168 ? ? ? 
PRD_001088 H60  H60  H 0 1 N N N 18.879 -8.635  18.672 5.887   2.434  0.962  DGL 8  HA   polymer 1 1 169 ? ? ? 
PRD_001088 H61  H61  H 0 1 N N N 21.464 -8.649  18.144 6.920   2.623  -1.320 DGL 8  HB2  polymer 1 1 170 ? ? ? 
PRD_001088 H62  H62  H 0 1 N N N 21.611 -7.614  19.605 5.861   1.302  -1.871 DGL 8  HB3  polymer 1 1 171 ? ? ? 
PRD_001088 H63  H63  H 0 1 N N N 20.440 -9.361  20.949 3.869   2.643  -1.255 DGL 8  HG2  polymer 1 1 172 ? ? ? 
PRD_001088 H64  H64  H 0 1 N N N 20.328 -10.399 19.487 4.928   3.963  -0.703 DGL 8  HG3  polymer 1 1 173 ? ? ? 
PRD_001088 H65  H65  H 0 1 N N N 23.655 -11.183 19.663 4.105   4.866  -4.161 DGL 8  HE2  polymer 1 1 174 ? ? ? 
PRD_001088 H66  H66  H 0 1 N N N 20.347 -5.344  18.656 8.452   2.123  0.197  DAL 9  H    polymer 1 1 175 ? ? ? 
PRD_001088 H67  H67  H 0 1 N N N 20.577 -5.099  15.782 9.241   -0.684 0.355  DAL 9  HA   polymer 1 1 176 ? ? ? 
PRD_001088 H68  H68  H 0 1 N N N 20.639 -2.700  16.155 8.870   -0.089 2.733  DAL 9  HB1  polymer 1 1 177 ? ? ? 
PRD_001088 H69  H69  H 0 1 N N N 20.105 -2.944  17.852 10.599  -0.352 2.403  DAL 9  HB2  polymer 1 1 178 ? ? ? 
PRD_001088 H70  H70  H 0 1 N N N 21.700 -3.570  17.314 9.964   1.304  2.555  DAL 9  HB3  polymer 1 1 179 ? ? ? 
PRD_001088 H71  H71  H 0 1 N N N 17.993 -4.313  18.140 11.922  -0.592 0.610  DLE 10 H    polymer 1 1 180 ? ? ? 
PRD_001088 H72  H72  H 0 1 N N N 16.126 -3.291  16.265 12.994  1.817  -0.645 DLE 10 HA   polymer 1 1 181 ? ? ? 
PRD_001088 H73  H73  H 0 1 N N N 14.283 -4.204  17.768 13.943  0.515  -2.572 DLE 10 HB2  polymer 1 1 182 ? ? ? 
PRD_001088 H74  H74  H 0 1 N N N 15.578 -4.895  18.803 12.966  -0.884 -2.063 DLE 10 HB3  polymer 1 1 183 ? ? ? 
PRD_001088 H75  H75  H 0 1 N N N 16.649 -2.625  18.884 10.907  0.539  -2.274 DLE 10 HG   polymer 1 1 184 ? ? ? 
PRD_001088 H76  H76  H 0 0 N N N 15.330 -0.629  18.252 11.105  2.698  -3.478 DLE 10 HD11 polymer 1 1 185 ? ? ? 
PRD_001088 H77  H77  H 0 0 N N N 15.726 -1.657  16.833 12.015  2.733  -1.949 DLE 10 HD12 polymer 1 1 186 ? ? ? 
PRD_001088 H78  H78  H 0 0 N N N 14.073 -1.694  17.536 12.877  2.527  -3.492 DLE 10 HD13 polymer 1 1 187 ? ? ? 
PRD_001088 H79  H79  H 0 0 N N N 15.061 -1.533  20.440 11.645  -0.927 -4.133 DLE 10 HD21 polymer 1 1 188 ? ? ? 
PRD_001088 H80  H80  H 0 0 N N N 13.766 -2.656  19.907 10.889  0.560  -4.754 DLE 10 HD22 polymer 1 1 189 ? ? ? 
PRD_001088 H81  H81  H 0 0 N N N 15.209 -3.293  20.766 12.661  0.389  -4.768 DLE 10 HD23 polymer 1 1 190 ? ? ? 
PRD_001088 H82  H82  H 0 1 N N N 16.742 -6.672  17.143 15.554  1.113  -1.243 DLE 11 H    polymer 1 1 191 ? ? ? 
PRD_001088 H83  H83  H 0 1 N N N 14.440 -7.692  15.764 16.587  -0.730 0.757  DLE 11 HA   polymer 1 1 192 ? ? ? 
PRD_001088 H84  H84  H 0 1 N N N 16.071 -9.800  15.806 17.148  2.255  1.033  DLE 11 HB2  polymer 1 1 193 ? ? ? 
PRD_001088 H85  H85  H 0 1 N N N 16.940 -8.778  17.000 16.019  1.349  2.068  DLE 11 HB3  polymer 1 1 194 ? ? ? 
PRD_001088 H86  H86  H 0 1 N N N 15.693 -10.343 18.190 18.962  0.637  1.707  DLE 11 HG   polymer 1 1 195 ? ? ? 
PRD_001088 H87  H87  H 0 0 N N N 14.037 -9.082  19.477 17.545  2.089  3.987  DLE 11 HD11 polymer 1 1 196 ? ? ? 
PRD_001088 H88  H88  H 0 0 N N N 15.533 -8.128  19.198 19.251  1.579  3.982  DLE 11 HD12 polymer 1 1 197 ? ? ? 
PRD_001088 H89  H89  H 0 0 N N N 14.056 -7.783  18.236 18.691  2.825  2.841  DLE 11 HD13 polymer 1 1 198 ? ? ? 
PRD_001088 H90  H90  H 0 0 N N N 13.261 -10.670 17.924 16.781  -0.313 3.616  DLE 11 HD21 polymer 1 1 199 ? ? ? 
PRD_001088 H91  H91  H 0 0 N N N 13.277 -9.536  16.531 17.563  -1.270 2.335  DLE 11 HD22 polymer 1 1 200 ? ? ? 
PRD_001088 H92  H92  H 0 0 N N N 14.187 -11.082 16.441 18.502  -0.747 3.754  DLE 11 HD23 polymer 1 1 201 ? ? ? 
PRD_001088 H93  H93  H 0 1 N N N 17.765 -6.861  14.940 19.146  -0.626 0.678  DAR 12 H    polymer 1 1 202 ? ? ? 
PRD_001088 H94  H94  H 0 1 N N N 17.681 -8.217  12.382 19.919  -0.240 -2.112 DAR 12 HA   polymer 1 1 203 ? ? ? 
PRD_001088 H95  H95  H 0 1 N N N 19.694 -6.485  13.856 22.131  -1.124 -1.311 DAR 12 HB2  polymer 1 1 204 ? ? ? 
PRD_001088 H96  H96  H 0 1 N N N 19.790 -8.220  13.399 21.472  -1.180 0.341  DAR 12 HB3  polymer 1 1 205 ? ? ? 
PRD_001088 H97  H97  H 0 1 N N N 19.681 -7.471  10.965 19.682  -2.716 -0.424 DAR 12 HG2  polymer 1 1 206 ? ? ? 
PRD_001088 H98  H98  H 0 1 N N N 19.880 -5.786  11.555 20.341  -2.660 -2.077 DAR 12 HG3  polymer 1 1 207 ? ? ? 
PRD_001088 H99  H99  H 0 1 N N N 22.142 -6.071  11.736 22.484  -3.597 -1.254 DAR 12 HD2  polymer 1 1 208 ? ? ? 
PRD_001088 H100 H100 H 0 1 N N N 21.931 -7.564  12.712 21.825  -3.652 0.399  DAR 12 HD3  polymer 1 1 209 ? ? ? 
PRD_001088 H101 H101 H 0 1 N N N 21.479 -7.491  9.748  20.070  -5.062 -1.307 DAR 12 HE   polymer 1 1 210 ? ? ? 
PRD_001088 H102 H102 H 0 0 N N N 23.564 -10.464 11.487 23.308  -5.237 -0.022 DAR 12 HH11 polymer 1 1 211 ? ? ? 
PRD_001088 H103 H103 H 0 0 N N N 23.009 -9.144  12.463 23.403  -6.915 -0.040 DAR 12 HH12 polymer 1 1 212 ? ? ? 
PRD_001088 H104 H104 H 0 0 N N N 23.126 -10.534 9.266  21.616  -8.163 -0.795 DAR 12 HH21 polymer 1 1 213 ? ? ? 
PRD_001088 H105 H105 H 0 0 N N N 22.226 -9.269  8.497  20.219  -7.395 -1.326 DAR 12 HH22 polymer 1 1 214 ? ? ? 
PRD_001088 H106 H106 H 0 1 N Y N 16.680 -4.518  11.646 22.394  2.386  -1.458 DAR 12 HXT  polymer 1 1 215 ? ? ? 
# 
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_001088 N1  C1   SING N N 1   
PRD_001088 N1  H1   SING N N 2   
PRD_001088 N1  H2   SING N N 3   
PRD_001088 C1  C2   SING N N 4   
PRD_001088 C1  C3   SING N N 5   
PRD_001088 C1  H3   SING N N 6   
PRD_001088 C2  O1   DOUB N N 7   
PRD_001088 C3  C4   SING N N 8   
PRD_001088 C3  H4   SING N N 9   
PRD_001088 C3  H5   SING N N 10  
PRD_001088 C4  O2   DOUB N N 11  
PRD_001088 C4  O3   SING N N 12  
PRD_001088 O3  H6   SING N N 13  
PRD_001088 N2  C5   SING N N 14  
PRD_001088 N2  H7   SING N N 15  
PRD_001088 C5  C6   SING N N 16  
PRD_001088 C5  C15  SING N N 17  
PRD_001088 C5  H8   SING N N 18  
PRD_001088 C6  C7   SING N N 19  
PRD_001088 C6  H9   SING N N 20  
PRD_001088 C6  H10  SING N N 21  
PRD_001088 C7  C8   DOUB Y N 22  
PRD_001088 C7  C14  SING Y N 23  
PRD_001088 C8  N3   SING Y N 24  
PRD_001088 C8  H11  SING N N 25  
PRD_001088 N3  C9   SING Y N 26  
PRD_001088 N3  H12  SING N N 27  
PRD_001088 C9  C10  DOUB Y N 28  
PRD_001088 C9  C14  SING Y N 29  
PRD_001088 C10 C11  SING Y N 30  
PRD_001088 C10 H13  SING N N 31  
PRD_001088 C11 C12  DOUB Y N 32  
PRD_001088 C11 H14  SING N N 33  
PRD_001088 C12 C13  SING Y N 34  
PRD_001088 C12 H15  SING N N 35  
PRD_001088 C13 C14  DOUB Y N 36  
PRD_001088 C13 H16  SING N N 37  
PRD_001088 C15 O4   DOUB N N 38  
PRD_001088 N4  C16  SING N N 39  
PRD_001088 N4  H17  SING N N 40  
PRD_001088 C16 C17  SING N N 41  
PRD_001088 C16 C26  SING N N 42  
PRD_001088 C16 H18  SING N N 43  
PRD_001088 C17 C18  SING N N 44  
PRD_001088 C17 H19  SING N N 45  
PRD_001088 C17 H20  SING N N 46  
PRD_001088 C18 C19  DOUB Y N 47  
PRD_001088 C18 C25  SING Y N 48  
PRD_001088 C19 N5   SING Y N 49  
PRD_001088 C19 H21  SING N N 50  
PRD_001088 N5  C20  SING Y N 51  
PRD_001088 N5  H22  SING N N 52  
PRD_001088 C20 C21  DOUB Y N 53  
PRD_001088 C20 C25  SING Y N 54  
PRD_001088 C21 C22  SING Y N 55  
PRD_001088 C21 H23  SING N N 56  
PRD_001088 C22 C23  DOUB Y N 57  
PRD_001088 C22 H24  SING N N 58  
PRD_001088 C23 C24  SING Y N 59  
PRD_001088 C23 H25  SING N N 60  
PRD_001088 C24 C25  DOUB Y N 61  
PRD_001088 C24 H26  SING N N 62  
PRD_001088 C26 O5   DOUB N N 63  
PRD_001088 N6  C27  SING N N 64  
PRD_001088 N6  C30  SING N N 65  
PRD_001088 C27 C28  SING N N 66  
PRD_001088 C27 C31  SING N N 67  
PRD_001088 C27 H27  SING N N 68  
PRD_001088 C28 C29  SING N N 69  
PRD_001088 C28 H28  SING N N 70  
PRD_001088 C28 H29  SING N N 71  
PRD_001088 C29 C30  SING N N 72  
PRD_001088 C29 H30  SING N N 73  
PRD_001088 C29 H31  SING N N 74  
PRD_001088 C30 H32  SING N N 75  
PRD_001088 C30 H33  SING N N 76  
PRD_001088 C31 O6   DOUB N N 77  
PRD_001088 N7  C32  SING N N 78  
PRD_001088 N7  H34  SING N N 79  
PRD_001088 C32 C33  SING N N 80  
PRD_001088 C32 C37  SING N N 81  
PRD_001088 C32 H35  SING N N 82  
PRD_001088 C33 C34  SING N N 83  
PRD_001088 C33 H36  SING N N 84  
PRD_001088 C33 H37  SING N N 85  
PRD_001088 C34 C35  SING N N 86  
PRD_001088 C34 C36  SING N N 87  
PRD_001088 C34 H38  SING N N 88  
PRD_001088 C35 H39  SING N N 89  
PRD_001088 C35 H40  SING N N 90  
PRD_001088 C35 H41  SING N N 91  
PRD_001088 C36 H42  SING N N 92  
PRD_001088 C36 H43  SING N N 93  
PRD_001088 C36 H44  SING N N 94  
PRD_001088 C37 O7   DOUB N N 95  
PRD_001088 N8  C38  SING N N 96  
PRD_001088 N8  H45  SING N N 97  
PRD_001088 C38 C39  SING N N 98  
PRD_001088 C38 C40  SING N N 99  
PRD_001088 C38 H46  SING N N 100 
PRD_001088 C39 H47  SING N N 101 
PRD_001088 C39 H48  SING N N 102 
PRD_001088 C39 H49  SING N N 103 
PRD_001088 C40 O8   DOUB N N 104 
PRD_001088 N9  C41  SING N N 105 
PRD_001088 N9  H50  SING N N 106 
PRD_001088 C41 C42  SING N N 107 
PRD_001088 C41 C43  SING N N 108 
PRD_001088 C41 H51  SING N N 109 
PRD_001088 C42 O9   DOUB N N 110 
PRD_001088 C43 C44  SING N N 111 
PRD_001088 C43 H52  SING N N 112 
PRD_001088 C43 H53  SING N N 113 
PRD_001088 C44 C45  DOUB Y N 114 
PRD_001088 C44 C46  SING Y N 115 
PRD_001088 C45 C47  SING Y N 116 
PRD_001088 C45 H54  SING N N 117 
PRD_001088 C46 C48  DOUB Y N 118 
PRD_001088 C46 H55  SING N N 119 
PRD_001088 C47 C49  DOUB Y N 120 
PRD_001088 C47 H56  SING N N 121 
PRD_001088 C48 C49  SING Y N 122 
PRD_001088 C48 H57  SING N N 123 
PRD_001088 C49 H58  SING N N 124 
PRD_001088 N10 C50  SING N N 125 
PRD_001088 N10 H59  SING N N 126 
PRD_001088 C50 C51  SING N N 127 
PRD_001088 C50 C52  SING N N 128 
PRD_001088 C50 H60  SING N N 129 
PRD_001088 C51 O10  DOUB N N 130 
PRD_001088 C52 C53  SING N N 131 
PRD_001088 C52 H61  SING N N 132 
PRD_001088 C52 H62  SING N N 133 
PRD_001088 C53 C54  SING N N 134 
PRD_001088 C53 H63  SING N N 135 
PRD_001088 C53 H64  SING N N 136 
PRD_001088 C54 O11  DOUB N N 137 
PRD_001088 C54 O12  SING N N 138 
PRD_001088 O12 H65  SING N N 139 
PRD_001088 N11 C55  SING N N 140 
PRD_001088 N11 H66  SING N N 141 
PRD_001088 C55 C56  SING N N 142 
PRD_001088 C55 C57  SING N N 143 
PRD_001088 C55 H67  SING N N 144 
PRD_001088 C56 H68  SING N N 145 
PRD_001088 C56 H69  SING N N 146 
PRD_001088 C56 H70  SING N N 147 
PRD_001088 C57 O13  DOUB N N 148 
PRD_001088 N12 C58  SING N N 149 
PRD_001088 N12 H71  SING N N 150 
PRD_001088 C58 C59  SING N N 151 
PRD_001088 C58 C63  SING N N 152 
PRD_001088 C58 H72  SING N N 153 
PRD_001088 C59 C60  SING N N 154 
PRD_001088 C59 H73  SING N N 155 
PRD_001088 C59 H74  SING N N 156 
PRD_001088 C60 C61  SING N N 157 
PRD_001088 C60 C62  SING N N 158 
PRD_001088 C60 H75  SING N N 159 
PRD_001088 C61 H76  SING N N 160 
PRD_001088 C61 H77  SING N N 161 
PRD_001088 C61 H78  SING N N 162 
PRD_001088 C62 H79  SING N N 163 
PRD_001088 C62 H80  SING N N 164 
PRD_001088 C62 H81  SING N N 165 
PRD_001088 C63 O14  DOUB N N 166 
PRD_001088 N13 C64  SING N N 167 
PRD_001088 N13 H82  SING N N 168 
PRD_001088 C64 C65  SING N N 169 
PRD_001088 C64 C69  SING N N 170 
PRD_001088 C64 H83  SING N N 171 
PRD_001088 C65 C66  SING N N 172 
PRD_001088 C65 H84  SING N N 173 
PRD_001088 C65 H85  SING N N 174 
PRD_001088 C66 C67  SING N N 175 
PRD_001088 C66 C68  SING N N 176 
PRD_001088 C66 H86  SING N N 177 
PRD_001088 C67 H87  SING N N 178 
PRD_001088 C67 H88  SING N N 179 
PRD_001088 C67 H89  SING N N 180 
PRD_001088 C68 H90  SING N N 181 
PRD_001088 C68 H91  SING N N 182 
PRD_001088 C68 H92  SING N N 183 
PRD_001088 C69 O15  DOUB N N 184 
PRD_001088 N14 C70  SING N N 185 
PRD_001088 N14 H93  SING N N 186 
PRD_001088 C70 C71  SING N N 187 
PRD_001088 C70 C75  SING N N 188 
PRD_001088 C70 H94  SING N N 189 
PRD_001088 C71 C72  SING N N 190 
PRD_001088 C71 H95  SING N N 191 
PRD_001088 C71 H96  SING N N 192 
PRD_001088 C72 C73  SING N N 193 
PRD_001088 C72 H97  SING N N 194 
PRD_001088 C72 H98  SING N N 195 
PRD_001088 C73 N15  SING N N 196 
PRD_001088 C73 H99  SING N N 197 
PRD_001088 C73 H100 SING N N 198 
PRD_001088 N15 C74  SING N N 199 
PRD_001088 N15 H101 SING N N 200 
PRD_001088 C74 N16  SING N N 201 
PRD_001088 C74 N17  DOUB N N 202 
PRD_001088 N16 H102 SING N N 203 
PRD_001088 N16 H103 SING N N 204 
PRD_001088 N17 H104 SING N N 205 
PRD_001088 N17 H105 SING N N 206 
PRD_001088 C75 O16  DOUB N N 207 
PRD_001088 C75 O17  SING N N 208 
PRD_001088 O17 H106 SING N N 209 
PRD_001088 C2  N2   SING N N 210 
PRD_001088 C15 N4   SING N N 211 
PRD_001088 C26 N6   SING N N 212 
PRD_001088 C31 N7   SING N N 213 
PRD_001088 C37 N8   SING N N 214 
PRD_001088 C40 N9   SING N N 215 
PRD_001088 C42 N10  SING N N 216 
PRD_001088 C51 N11  SING N N 217 
PRD_001088 C57 N12  SING N N 218 
PRD_001088 C63 N13  SING N N 219 
PRD_001088 C69 N14  SING N N 220 
# 
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_001088 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CCCNC(=[NH2+])/N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)O)Cc2c1ccccc1nc2)Cc4c3ccccc3nc4)CCC5)CC(C)C)C)Cc6ccccc6)CCC(=O)O)C)CC(C)C)CC(C)C"                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001088 InChI            InChI                1.03  "InChI=1S/C75H105N17O17/c1-39(2)30-54(90-72(106)60-25-17-29-92(60)73(107)59(35-46-38-81-51-23-15-13-21-48(46)51)91-71(105)58(88-65(99)49(76)36-62(95)96)34-45-37-80-50-22-14-12-20-47(45)50)67(101)83-43(8)64(98)87-57(33-44-18-10-9-11-19-44)70(104)84-52(26-27-61(93)94)66(100)82-42(7)63(97)86-55(31-40(3)4)69(103)89-56(32-41(5)6)68(102)85-53(74(108)109)24-16-28-79-75(77)78/h9-15,18-23,37-43,49,52-60,80-81H,16-17,24-36,76H2,1-8H3,(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,90,106)(H,91,105)(H,93,94)(H,95,96)(H,108,109)(H4,77,78,79)/p+1/t42-,43-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1" 
PRD_001088 InChIKey         InChI                1.03  ZEUMBESJMNEXFU-BXCAZVQPSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_001088 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](N)CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                                                                                                                                                                                                                             
PRD_001088 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](N)CC(O)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_001088 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](CC(=O)O)N"                                                                                                                                                                                                                                                                                                                                                                              
PRD_001088 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CC(=O)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_001088 "SYSTEMATIC NAME" ACDLabs              12.01 "D-alpha-aspartyl-D-tryptophyl-D-tryptophyl-D-prolyl-D-leucyl-D-alanyl-D-phenylalanyl-D-alpha-glutamyl-D-alanyl-D-leucyl-D-leucyl-N~5~-[amino(iminio)methyl]-D-ornithine"                                                                                                                                                                                                                                                                                                                                          
PRD_001088 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
