data_PRDCC_000808
# 
_chem_comp.id                                    PRD_000808 
_chem_comp.name                                  "D-peptide inhibitor" 
_chem_comp.formula                               "C70 H110 N19 O19" 
_chem_comp.formula_weight                        1521.738 
_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_000808 N1   N1   N 0 1 N N N ?      ?       ?      19.052  2.007  -1.997 DTH 1  N    polymer 1 1 1   ? ? ? 
PRD_000808 C1   C1   C 0 1 N N R ?      ?       ?      18.433  2.638  -0.823 DTH 1  CA   polymer 1 1 2   ? ? ? 
PRD_000808 C2   C2   C 0 1 N N S ?      ?       ?      19.000  4.047  -0.642 DTH 1  CB   polymer 1 1 3   ? ? ? 
PRD_000808 C3   C3   C 0 1 N N N ?      ?       ?      20.527  3.976  -0.563 DTH 1  CG2  polymer 1 1 4   ? ? ? 
PRD_000808 O1   O1   O 0 1 N N N ?      ?       ?      18.619  4.860  -1.753 DTH 1  OG1  polymer 1 1 5   ? ? ? 
PRD_000808 C4   C4   C 0 1 N N N ?      ?       ?      16.942  2.718  -1.024 DTH 1  C    polymer 1 1 6   ? ? ? 
PRD_000808 O2   O2   O 0 1 N N N ?      ?       ?      16.476  2.644  -2.141 DTH 1  O    polymer 1 1 7   ? ? ? 
PRD_000808 N2   N2   N 0 1 N N N 2.258  -52.152 6.331  16.126  2.874  0.037  DSG 2  N    polymer 1 1 8   ? ? ? 
PRD_000808 C5   C5   C 0 1 N N R 2.641  -50.736 6.288  14.687  3.062  -0.166 DSG 2  CA   polymer 1 1 9   ? ? ? 
PRD_000808 C6   C6   C 0 1 N N N 1.580  -50.040 5.431  14.005  1.718  -0.199 DSG 2  C    polymer 1 1 10  ? ? ? 
PRD_000808 O3   O3   O 0 1 N N N 1.680  -48.805 5.245  14.657  0.704  -0.067 DSG 2  O    polymer 1 1 11  ? ? ? 
PRD_000808 C7   C7   C 0 1 N N N 2.642  -50.196 7.733  14.115  3.896  0.982  DSG 2  CB   polymer 1 1 12  ? ? ? 
PRD_000808 C8   C8   C 0 1 N N N 3.605  -50.948 8.707  14.700  5.284  0.935  DSG 2  CG   polymer 1 1 13  ? ? ? 
PRD_000808 O4   O4   O 0 1 N N N 4.483  -50.315 9.305  15.558  5.553  0.121  DSG 2  OD1  polymer 1 1 14  ? ? ? 
PRD_000808 N3   N3   N 0 1 N N N 3.369  -52.279 8.904  14.270  6.226  1.797  DSG 2  ND2  polymer 1 1 15  ? ? ? 
PRD_000808 N4   N4   N 0 1 N N N 1.887  -50.736 4.221  12.671  1.644  -0.377 DTR 3  N    polymer 1 1 16  ? ? ? 
PRD_000808 C9   C9   C 0 1 N N R 2.115  -50.244 2.833  12.008  0.338  -0.409 DTR 3  CA   polymer 1 1 17  ? ? ? 
PRD_000808 C10  C10  C 0 1 N N N 2.575  -51.365 1.828  12.081  -0.236 -1.826 DTR 3  CB   polymer 1 1 18  ? ? ? 
PRD_000808 C11  C11  C 0 1 Y N N 4.075  -51.717 1.911  13.519  -0.510 -2.184 DTR 3  CG   polymer 1 1 19  ? ? ? 
PRD_000808 C12  C12  C 0 1 Y N N 4.564  -52.724 2.658  14.344  0.309  -2.855 DTR 3  CD1  polymer 1 1 20  ? ? ? 
PRD_000808 N5   N5   N 0 1 Y N N 5.892  -52.797 2.529  15.573  -0.278 -2.992 DTR 3  NE1  polymer 1 1 21  ? ? ? 
PRD_000808 C13  C13  C 0 1 Y N N 6.314  -51.838 1.685  15.568  -1.519 -2.397 DTR 3  CE2  polymer 1 1 22  ? ? ? 
PRD_000808 C14  C14  C 0 1 Y N N 7.593  -51.476 1.232  16.530  -2.513 -2.247 DTR 3  CZ2  polymer 1 1 23  ? ? ? 
PRD_000808 C15  C15  C 0 1 Y N N 7.744  -50.422 0.317  16.212  -3.677 -1.581 DTR 3  CH2  polymer 1 1 24  ? ? ? 
PRD_000808 C16  C16  C 0 1 Y N N 6.608  -49.719 -0.130 14.942  -3.869 -1.058 DTR 3  CZ3  polymer 1 1 25  ? ? ? 
PRD_000808 C17  C17  C 0 1 Y N N 5.328  -50.074 0.332  13.982  -2.906 -1.194 DTR 3  CE3  polymer 1 1 26  ? ? ? 
PRD_000808 C18  C18  C 0 1 Y N N 5.168  -51.141 1.246  14.283  -1.716 -1.859 DTR 3  CD2  polymer 1 1 27  ? ? ? 
PRD_000808 C19  C19  C 0 1 N N N 3.114  -49.040 2.829  10.565  0.497  -0.005 DTR 3  C    polymer 1 1 28  ? ? ? 
PRD_000808 O5   O5   O 0 1 N N N 3.192  -48.448 1.701  10.133  1.593  0.282  DTR 3  O    polymer 1 1 29  ? ? ? 
PRD_000808 N6   N6   N 0 1 N N N 4.087  -48.966 3.687  9.755   -0.579 0.038  DTY 4  N    polymer 1 1 30  ? ? ? 
PRD_000808 C20  C20  C 0 1 N N R 5.206  -48.099 3.188  8.352   -0.424 0.431  DTY 4  CA   polymer 1 1 31  ? ? ? 
PRD_000808 C21  C21  C 0 1 N N N 5.059  -46.673 3.732  7.538   -1.546 -0.161 DTY 4  C    polymer 1 1 32  ? ? ? 
PRD_000808 O6   O6   O 0 1 N N N 6.115  -46.064 4.059  8.077   -2.392 -0.844 DTY 4  O    polymer 1 1 33  ? ? ? 
PRD_000808 C22  C22  C 0 1 N N N 6.619  -48.685 3.494  8.243   -0.465 1.956  DTY 4  CB   polymer 1 1 34  ? ? ? 
PRD_000808 C23  C23  C 0 1 Y N N 6.694  -49.239 4.929  8.954   0.727  2.543  DTY 4  CG   polymer 1 1 35  ? ? ? 
PRD_000808 C24  C24  C 0 1 Y N N 6.504  -50.608 5.152  8.265   1.907  2.755  DTY 4  CD1  polymer 1 1 36  ? ? ? 
PRD_000808 C25  C25  C 0 1 Y N N 6.991  -48.400 5.988  10.294  0.637  2.873  DTY 4  CD2  polymer 1 1 37  ? ? ? 
PRD_000808 C26  C26  C 0 1 Y N N 6.533  -51.131 6.427  8.916   3.001  3.292  DTY 4  CE1  polymer 1 1 38  ? ? ? 
PRD_000808 C27  C27  C 0 1 Y N N 7.043  -48.946 7.273  10.949  1.728  3.411  DTY 4  CE2  polymer 1 1 39  ? ? ? 
PRD_000808 C28  C28  C 0 1 Y N N 6.820  -50.289 7.475  10.261  2.915  3.619  DTY 4  CZ   polymer 1 1 40  ? ? ? 
PRD_000808 O7   O7   O 0 1 N N N 6.894  -50.802 8.716  10.903  3.990  4.147  DTY 4  OH   polymer 1 1 41  ? ? ? 
PRD_000808 N7   N7   N 0 1 N N N 4.177  -46.599 4.632  6.212   -1.610 0.068  DAL 5  N    polymer 1 1 42  ? ? ? 
PRD_000808 C29  C29  C 0 1 N N R 3.887  -45.419 5.504  5.420   -2.701 -0.507 DAL 5  CA   polymer 1 1 43  ? ? ? 
PRD_000808 C30  C30  C 0 1 N N N 2.554  -45.553 6.251  5.008   -2.333 -1.934 DAL 5  CB   polymer 1 1 44  ? ? ? 
PRD_000808 C31  C31  C 0 1 N N N 3.761  -44.183 4.660  4.188   -2.923 0.331  DAL 5  C    polymer 1 1 45  ? ? ? 
PRD_000808 O8   O8   O 0 1 N N N 4.334  -43.231 5.180  3.990   -2.239 1.312  DAL 5  O    polymer 1 1 46  ? ? ? 
PRD_000808 N8   N8   N 0 1 N N N 3.283  -43.900 3.518  3.306   -3.883 -0.010 DSG 6  N    polymer 1 1 47  ? ? ? 
PRD_000808 C32  C32  C 0 1 N N R 3.489  -42.831 2.530  2.055   -4.028 0.739  DSG 6  CA   polymer 1 1 48  ? ? ? 
PRD_000808 C33  C33  C 0 1 N N N 4.977  -42.728 2.144  1.001   -3.138 0.132  DSG 6  C    polymer 1 1 49  ? ? ? 
PRD_000808 O9   O9   O 0 1 N N N 5.451  -41.569 2.320  1.268   -2.450 -0.830 DSG 6  O    polymer 1 1 50  ? ? ? 
PRD_000808 C34  C34  C 0 1 N N N 2.615  -42.898 1.228  1.589   -5.484 0.678  DSG 6  CB   polymer 1 1 51  ? ? ? 
PRD_000808 C35  C35  C 0 1 N N N 2.389  -41.433 0.800  2.587   -6.361 1.390  DSG 6  CG   polymer 1 1 52  ? ? ? 
PRD_000808 O10  O10  O 0 1 N N N 2.569  -41.045 -0.376 3.520   -5.860 1.982  DSG 6  OD1  polymer 1 1 53  ? ? ? 
PRD_000808 N9   N9   N 0 1 N N N 2.076  -40.631 1.844  2.444   -7.701 1.367  DSG 6  ND2  polymer 1 1 54  ? ? ? 
PRD_000808 N10  N10  N 0 1 N N N 5.514  -43.808 1.703  -0.239  -3.105 0.660  DLE 7  N    polymer 1 1 55  ? ? ? 
PRD_000808 C36  C36  C 0 1 N N R 6.977  -43.870 1.370  -1.264  -2.240 0.070  DLE 7  CA   polymer 1 1 56  ? ? ? 
PRD_000808 C37  C37  C 0 1 N N N 7.467  -45.292 1.226  -1.138  -0.831 0.653  DLE 7  CB   polymer 1 1 57  ? ? ? 
PRD_000808 C38  C38  C 0 1 N N N 8.349  -45.514 -0.024 0.200   -0.221 0.229  DLE 7  CG   polymer 1 1 58  ? ? ? 
PRD_000808 C39  C39  C 0 1 N N N 9.224  -44.392 -0.501 0.217   -0.034 -1.290 DLE 7  CD1  polymer 1 1 59  ? ? ? 
PRD_000808 C40  C40  C 0 1 N N N 9.198  -46.774 0.112  0.381   1.136  0.911  DLE 7  CD2  polymer 1 1 60  ? ? ? 
PRD_000808 C41  C41  C 0 1 N N N 7.834  -43.240 2.527  -2.630  -2.793 0.384  DLE 7  C    polymer 1 1 61  ? ? ? 
PRD_000808 O11  O11  O 0 1 N N N 8.574  -42.288 2.184  -2.737  -3.810 1.036  DLE 7  O    polymer 1 1 62  ? ? ? 
PRD_000808 N11  N11  N 0 1 N N N 7.778  -43.682 3.720  -3.733  -2.158 -0.060 DGL 8  N    polymer 1 1 63  ? ? ? 
PRD_000808 C42  C42  C 0 1 N N R 8.539  -43.073 4.874  -5.061  -2.696 0.245  DGL 8  CA   polymer 1 1 64  ? ? ? 
PRD_000808 C43  C43  C 0 1 N N N 8.151  -41.600 5.097  -6.074  -1.581 0.210  DGL 8  C    polymer 1 1 65  ? ? ? 
PRD_000808 O12  O12  O 0 1 N N N 9.144  -40.860 5.100  -5.722  -0.449 -0.045 DGL 8  O    polymer 1 1 66  ? ? ? 
PRD_000808 C44  C44  C 0 1 N N N 8.262  -43.763 6.209  -5.432  -3.756 -0.793 DGL 8  CB   polymer 1 1 67  ? ? ? 
PRD_000808 C45  C45  C 0 1 N N N 8.855  -45.120 6.074  -4.477  -4.945 -0.673 DGL 8  CG   polymer 1 1 68  ? ? ? 
PRD_000808 C46  C46  C 0 1 N N N 10.043 -45.297 7.029  -4.843  -5.990 -1.696 DGL 8  CD   polymer 1 1 69  ? ? ? 
PRD_000808 O13  O13  O 0 1 N N N 9.832  -46.124 7.971  -5.772  -5.802 -2.444 DGL 8  OE1  polymer 1 1 70  ? ? ? 
PRD_000808 O14  O14  O 0 1 N N N 11.130 -44.711 6.748  -4.136  -7.128 -1.775 DGL 8  OE2  polymer 1 1 71  ? ? ? 
PRD_000808 N12  N12  N 0 1 N N N 7.005  -41.145 4.823  -7.372  -1.843 0.461  DLY 9  N    polymer 1 1 72  ? ? ? 
PRD_000808 C47  C47  C 0 1 N N R 6.556  -39.785 5.103  -8.358  -0.759 0.427  DLY 9  CA   polymer 1 1 73  ? ? ? 
PRD_000808 C48  C48  C 0 1 N N N 7.110  -38.957 3.961  -9.720  -1.329 0.126  DLY 9  C    polymer 1 1 74  ? ? ? 
PRD_000808 O15  O15  O 0 1 N N N 8.083  -38.302 4.335  -9.855  -2.522 -0.043 DLY 9  O    polymer 1 1 75  ? ? ? 
PRD_000808 C49  C49  C 0 1 N N N 4.992  -39.623 5.314  -8.388  -0.054 1.785  DLY 9  CB   polymer 1 1 76  ? ? ? 
PRD_000808 C50  C50  C 0 1 N N N 4.582  -38.149 5.481  -7.043  0.630  2.034  DLY 9  CG   polymer 1 1 77  ? ? ? 
PRD_000808 C51  C51  C 0 1 N N N 3.074  -37.874 5.838  -7.073  1.335  3.392  DLY 9  CD   polymer 1 1 78  ? ? ? 
PRD_000808 C52  C52  C 0 1 N N N 2.315  -39.012 6.646  -5.728  2.019  3.641  DLY 9  CE   polymer 1 1 79  ? ? ? 
PRD_000808 N13  N13  N 0 1 N N N 1.924  -38.582 8.033  -5.757  2.696  4.945  DLY 9  NZ   polymer 1 1 80  ? ? ? 
PRD_000808 N14  N14  N 0 1 N N N 7.265  -39.449 2.778  -10.789 -0.512 0.045  DLE 10 N    polymer 1 1 81  ? ? ? 
PRD_000808 C53  C53  C 0 1 N N R 8.001  -38.772 1.668  -12.129 -1.075 -0.138 DLE 10 CA   polymer 1 1 82  ? ? ? 
PRD_000808 C54  C54  C 0 1 N N N 7.740  -39.308 0.229  -12.358 -1.373 -1.621 DLE 10 CB   polymer 1 1 83  ? ? ? 
PRD_000808 C55  C55  C 0 1 N N N 6.232  -39.492 -0.069 -12.103 -0.108 -2.442 DLE 10 CG   polymer 1 1 84  ? ? ? 
PRD_000808 C56  C56  C 0 1 N N N 5.405  -38.205 0.146  -12.140 -0.450 -3.933 DLE 10 CD1  polymer 1 1 85  ? ? ? 
PRD_000808 C57  C57  C 0 1 N N N 5.978  -40.089 -1.470 -13.185 0.929  -2.131 DLE 10 CD2  polymer 1 1 86  ? ? ? 
PRD_000808 C58  C58  C 0 1 N N N 9.514  -38.881 1.941  -13.160 -0.084 0.340  DLE 10 C    polymer 1 1 87  ? ? ? 
PRD_000808 O16  O16  O 0 1 N N N 10.214 -37.928 1.571  -12.809 0.982  0.799  DLE 10 O    polymer 1 1 88  ? ? ? 
PRD_000808 N15  N15  N 0 1 N N N 9.976  -39.964 2.404  -14.471 -0.384 0.257  DLE 11 N    polymer 1 1 89  ? ? ? 
PRD_000808 C59  C59  C 0 1 N N R 11.431 -40.064 2.443  -15.468 0.530  0.821  DLE 11 CA   polymer 1 1 90  ? ? ? 
PRD_000808 C60  C60  C 0 1 N N N 11.818 -41.492 2.864  -15.702 0.184  2.293  DLE 11 CB   polymer 1 1 91  ? ? ? 
PRD_000808 C61  C61  C 0 1 N N N 11.920 -42.502 1.698  -16.617 1.235  2.924  DLE 11 CG   polymer 1 1 92  ? ? ? 
PRD_000808 C62  C62  C 0 1 N N N 13.214 -42.364 0.855  -16.978 0.807  4.348  DLE 11 CD1  polymer 1 1 93  ? ? ? 
PRD_000808 C63  C63  C 0 1 N N N 11.819 -43.864 2.303  -15.895 2.583  2.964  DLE 11 CD2  polymer 1 1 94  ? ? ? 
PRD_000808 C64  C64  C 0 1 N N N 11.969 -38.982 3.484  -16.762 0.392  0.061  DLE 11 C    polymer 1 1 95  ? ? ? 
PRD_000808 O17  O17  O 0 1 N N N 12.973 -38.313 3.111  -16.987 -0.615 -0.576 DLE 11 O    polymer 1 1 96  ? ? ? 
PRD_000808 N16  N16  N 0 1 N N N 11.266 -38.742 4.547  -17.669 1.388  0.089  DAR 12 N    polymer 1 1 97  ? ? ? 
PRD_000808 C65  C65  C 0 1 N N R 11.485 -37.819 5.699  -18.875 1.304  -0.738 DAR 12 CA   polymer 1 1 98  ? ? ? 
PRD_000808 C66  C66  C 0 1 N N N 10.409 -37.948 6.768  -19.397 2.714  -1.023 DAR 12 CB   polymer 1 1 99  ? ? ? 
PRD_000808 C67  C67  C 0 1 N N N 10.659 -39.131 7.686  -18.376 3.474  -1.872 DAR 12 CG   polymer 1 1 100 ? ? ? 
PRD_000808 C68  C68  C 0 1 N N N 9.415  -39.314 8.551  -18.897 4.883  -2.158 DAR 12 CD   polymer 1 1 101 ? ? ? 
PRD_000808 N17  N17  N 0 1 N N N 9.707  -39.877 9.891  -17.920 5.611  -2.971 DAR 12 NE   polymer 1 1 102 ? ? ? 
PRD_000808 C69  C69  C 0 1 N N N 10.310 -39.227 10.926 -18.171 6.900  -3.352 DAR 12 CZ   polymer 1 1 103 ? ? ? 
PRD_000808 N18  N18  N 0 1 N N N 10.822 -37.987 10.815 -19.305 7.494  -2.985 DAR 12 NH1  polymer 1 1 104 ? ? ? 
PRD_000808 N19  N19  N 1 1 N N N 10.406 -39.871 12.102 -17.282 7.561  -4.091 DAR 12 NH2  polymer 1 1 105 ? ? ? 
PRD_000808 C70  C70  C 0 1 N N N 11.469 -36.365 5.223  -19.932 0.516  -0.008 DAR 12 C    polymer 1 1 106 ? ? ? 
PRD_000808 O18  O18  O 0 1 N N N 12.184 -35.544 5.752  -19.701 0.070  1.091  DAR 12 O    polymer 1 1 107 ? ? ? 
PRD_000808 O19  O19  O 0 1 N Y N 10.800 -35.908 4.304  -21.129 0.309  -0.578 DAR 12 OXT  polymer 1 1 108 ? ? ? 
PRD_000808 H1   H1   H 0 1 N N N ?      ?       ?      18.867  2.541  -2.834 DTH 1  H    polymer 1 1 109 ? ? ? 
PRD_000808 H2   H2   H 0 1 N Y N ?      ?       ?      20.044  1.883  -1.860 DTH 1  H2   polymer 1 1 110 ? ? ? 
PRD_000808 H3   H3   H 0 1 N N N ?      ?       ?      18.648  2.043  0.064  DTH 1  HA   polymer 1 1 111 ? ? ? 
PRD_000808 H4   H4   H 0 1 N N N ?      ?       ?      18.609  4.481  0.277  DTH 1  HB   polymer 1 1 112 ? ? ? 
PRD_000808 H5   H5   H 0 0 N N N ?      ?       ?      20.919  3.542  -1.483 DTH 1  HG21 polymer 1 1 113 ? ? ? 
PRD_000808 H6   H6   H 0 0 N N N ?      ?       ?      20.931  4.980  -0.434 DTH 1  HG22 polymer 1 1 114 ? ? ? 
PRD_000808 H7   H7   H 0 0 N N N ?      ?       ?      20.818  3.355  0.285  DTH 1  HG23 polymer 1 1 115 ? ? ? 
PRD_000808 H8   H8   H 0 1 N N N ?      ?       ?      18.934  4.533  -2.607 DTH 1  HG1  polymer 1 1 116 ? ? ? 
PRD_000808 H9   H9   H 0 1 N N N 2.148  -53.143 6.407  16.492  2.862  0.936  DSG 2  H    polymer 1 1 117 ? ? ? 
PRD_000808 H10  H10  H 0 1 N N N 3.636  -50.608 5.837  14.518  3.579  -1.110 DSG 2  HA   polymer 1 1 118 ? ? ? 
PRD_000808 H11  H11  H 0 1 N N N 2.941  -49.138 7.704  13.031  3.955  0.883  DSG 2  HB2  polymer 1 1 119 ? ? ? 
PRD_000808 H12  H12  H 0 1 N N N 1.620  -50.277 8.131  14.368  3.427  1.933  DSG 2  HB3  polymer 1 1 120 ? ? ? 
PRD_000808 H13  H13  H 0 0 N N N 3.921  -52.793 9.561  13.583  6.011  2.447  DSG 2  HD21 polymer 1 1 121 ? ? ? 
PRD_000808 H14  H14  H 0 0 N N N 2.644  -52.740 8.391  14.646  7.120  1.766  DSG 2  HD22 polymer 1 1 122 ? ? ? 
PRD_000808 H15  H15  H 0 1 N N N 1.962  -51.728 4.324  12.150  2.455  -0.483 DTR 3  H    polymer 1 1 123 ? ? ? 
PRD_000808 H16  H16  H 0 1 N N N 1.156  -49.859 2.456  12.507  -0.340 0.283  DTR 3  HA   polymer 1 1 124 ? ? ? 
PRD_000808 H17  H17  H 0 1 N N N 1.995  -52.276 2.039  11.512  -1.164 -1.871 DTR 3  HB2  polymer 1 1 125 ? ? ? 
PRD_000808 H18  H18  H 0 1 N N N 2.358  -51.021 0.806  11.662  0.482  -2.530 DTR 3  HB3  polymer 1 1 126 ? ? ? 
PRD_000808 H19  H19  H 0 1 N N N 3.968  -53.380 3.274  14.078  1.285  -3.232 DTR 3  HD1  polymer 1 1 127 ? ? ? 
PRD_000808 H20  H20  H 0 1 N N N 6.481  -53.462 2.989  16.334  0.122  -3.442 DTR 3  HE1  polymer 1 1 128 ? ? ? 
PRD_000808 H21  H21  H 0 1 N N N 8.462  -52.009 1.588  17.521  -2.373 -2.651 DTR 3  HZ2  polymer 1 1 129 ? ? ? 
PRD_000808 H22  H22  H 0 1 N N N 8.726  -50.152 -0.042 16.960  -4.448 -1.466 DTR 3  HH2  polymer 1 1 130 ? ? ? 
PRD_000808 H23  H23  H 0 1 N N N 6.720  -48.904 -0.830 14.709  -4.787 -0.539 DTR 3  HZ3  polymer 1 1 131 ? ? ? 
PRD_000808 H24  H24  H 0 1 N N N 4.462  -49.528 -0.013 12.995  -3.063 -0.784 DTR 3  HE3  polymer 1 1 132 ? ? ? 
PRD_000808 H25  H25  H 0 1 N N N 4.090  -49.430 4.573  10.101  -1.456 -0.192 DTY 4  H    polymer 1 1 133 ? ? ? 
PRD_000808 H26  H26  H 0 1 N N N 5.116  -48.039 2.093  7.975   0.530  0.064  DTY 4  HA   polymer 1 1 134 ? ? ? 
PRD_000808 H27  H27  H 0 1 N N N 6.832  -49.498 2.784  7.192   -0.439 2.246  DTY 4  HB2  polymer 1 1 135 ? ? ? 
PRD_000808 H28  H28  H 0 1 N N N 7.370  -47.890 3.377  8.700   -1.381 2.329  DTY 4  HB3  polymer 1 1 136 ? ? ? 
PRD_000808 H29  H29  H 0 1 N N N 6.332  -51.265 4.312  7.218   1.974  2.500  DTY 4  HD1  polymer 1 1 137 ? ? ? 
PRD_000808 H30  H30  H 0 1 N N N 7.178  -47.349 5.825  10.829  -0.287 2.710  DTY 4  HD2  polymer 1 1 138 ? ? ? 
PRD_000808 H31  H31  H 0 1 N N N 6.335  -52.179 6.599  8.377   3.923  3.457  DTY 4  HE1  polymer 1 1 139 ? ? ? 
PRD_000808 H32  H32  H 0 1 N N N 7.260  -48.308 8.117  11.995  1.658  3.669  DTY 4  HE2  polymer 1 1 140 ? ? ? 
PRD_000808 H33  H33  H 0 1 N N N 6.050  -50.719 9.144  10.874  4.030  5.113  DTY 4  HH   polymer 1 1 141 ? ? ? 
PRD_000808 H34  H34  H 0 1 N N N 3.614  -47.413 4.777  5.781   -0.934 0.614  DAL 5  H    polymer 1 1 142 ? ? ? 
PRD_000808 H35  H35  H 0 1 N N N 4.700  -45.288 6.234  6.017   -3.612 -0.525 DAL 5  HA   polymer 1 1 143 ? ? ? 
PRD_000808 H36  H36  H 0 1 N N N 2.391  -44.662 6.875  5.899   -2.172 -2.540 DAL 5  HB1  polymer 1 1 144 ? ? ? 
PRD_000808 H37  H37  H 0 1 N N N 1.734  -45.646 5.524  4.419   -3.145 -2.362 DAL 5  HB2  polymer 1 1 145 ? ? ? 
PRD_000808 H38  H38  H 0 1 N N N 2.580  -46.448 6.890  4.411   -1.422 -1.916 DAL 5  HB3  polymer 1 1 146 ? ? ? 
PRD_000808 H39  H39  H 0 1 N N N 2.600  -44.566 3.218  3.499   -4.479 -0.751 DSG 6  H    polymer 1 1 147 ? ? ? 
PRD_000808 H40  H40  H 0 1 N N N 3.230  -41.881 3.021  2.218   -3.742 1.778  DSG 6  HA   polymer 1 1 148 ? ? ? 
PRD_000808 H41  H41  H 0 1 N N N 3.145  -43.451 0.438  0.616   -5.575 1.161  DSG 6  HB2  polymer 1 1 149 ? ? ? 
PRD_000808 H42  H42  H 0 1 N N N 1.653  -43.389 1.437  1.508   -5.796 -0.363 DSG 6  HB3  polymer 1 1 150 ? ? ? 
PRD_000808 H43  H43  H 0 0 N N N 1.972  -39.646 1.704  1.698   -8.101 0.894  DSG 6  HD21 polymer 1 1 151 ? ? ? 
PRD_000808 H44  H44  H 0 0 N N N 1.949  -41.023 2.755  3.086   -8.265 1.826  DSG 6  HD22 polymer 1 1 152 ? ? ? 
PRD_000808 H45  H45  H 0 1 N N N 4.947  -44.623 1.579  -0.453  -3.655 1.430  DLE 7  H    polymer 1 1 153 ? ? ? 
PRD_000808 H46  H46  H 0 1 N N N 7.171  -43.315 0.440  -1.127  -2.200 -1.011 DLE 7  HA   polymer 1 1 154 ? ? ? 
PRD_000808 H47  H47  H 0 1 N N N 8.056  -45.550 2.119  -1.954  -0.210 0.282  DLE 7  HB2  polymer 1 1 155 ? ? ? 
PRD_000808 H48  H48  H 0 1 N N N 6.593  -45.957 1.159  -1.186  -0.882 1.740  DLE 7  HB3  polymer 1 1 156 ? ? ? 
PRD_000808 H49  H49  H 0 1 N N N 7.646  -45.718 -0.845 1.012   -0.887 0.522  DLE 7  HG   polymer 1 1 157 ? ? ? 
PRD_000808 H50  H50  H 0 0 N N N 9.781  -44.714 -1.393 -0.595  0.631  -1.583 DLE 7  HD11 polymer 1 1 158 ? ? ? 
PRD_000808 H51  H51  H 0 0 N N N 8.600  -43.522 -0.753 1.170   0.400  -1.592 DLE 7  HD12 polymer 1 1 159 ? ? ? 
PRD_000808 H52  H52  H 0 0 N N N 9.933  -44.117 0.294  0.088   -1.001 -1.776 DLE 7  HD13 polymer 1 1 160 ? ? ? 
PRD_000808 H53  H53  H 0 0 N N N 9.812  -46.902 -0.792 0.369   1.003  1.993  DLE 7  HD21 polymer 1 1 161 ? ? ? 
PRD_000808 H54  H54  H 0 0 N N N 9.854  -46.681 0.990  1.334   1.570  0.609  DLE 7  HD22 polymer 1 1 162 ? ? ? 
PRD_000808 H55  H55  H 0 0 N N N 8.541  -47.647 0.236  -0.431  1.801  0.618  DLE 7  HD23 polymer 1 1 163 ? ? ? 
PRD_000808 H56  H56  H 0 1 N N N 7.198  -44.476 3.903  -3.647  -1.345 -0.581 DGL 8  H    polymer 1 1 164 ? ? ? 
PRD_000808 H57  H57  H 0 1 N N N 9.617  -43.126 4.663  -5.051  -3.147 1.237  DGL 8  HA   polymer 1 1 165 ? ? ? 
PRD_000808 H58  H58  H 0 1 N N N 8.739  -43.213 7.034  -6.454  -4.093 -0.619 DGL 8  HB2  polymer 1 1 166 ? ? ? 
PRD_000808 H59  H59  H 0 1 N N N 7.179  -43.831 6.391  -5.356  -3.329 -1.793 DGL 8  HB3  polymer 1 1 167 ? ? ? 
PRD_000808 H60  H60  H 0 1 N N N 8.088  -45.873 6.310  -3.454  -4.609 -0.847 DGL 8  HG2  polymer 1 1 168 ? ? ? 
PRD_000808 H61  H61  H 0 1 N N N 9.201  -45.260 5.039  -4.553  -5.373 0.327  DGL 8  HG3  polymer 1 1 169 ? ? ? 
PRD_000808 H62  H62  H 0 1 N N N 11.803 -44.981 7.361  -4.408  -7.768 -2.447 DGL 8  HE2  polymer 1 1 170 ? ? ? 
PRD_000808 H63  H63  H 0 1 N N N 6.356  -41.764 4.381  -7.654  -2.748 0.665  DLY 9  H    polymer 1 1 171 ? ? ? 
PRD_000808 H64  H64  H 0 1 N N N 7.040  -39.443 6.030  -8.084  -0.043 -0.348 DLY 9  HA   polymer 1 1 172 ? ? ? 
PRD_000808 H65  H65  H 0 1 N N N 4.471  -40.040 4.440  -9.182  0.693  1.788  DLY 9  HB2  polymer 1 1 173 ? ? ? 
PRD_000808 H66  H66  H 0 1 N N N 4.696  -40.178 6.216  -8.575  -0.786 2.570  DLY 9  HB3  polymer 1 1 174 ? ? ? 
PRD_000808 H67  H67  H 0 1 N N N 5.199  -37.720 6.284  -6.249  -0.117 2.030  DLY 9  HG2  polymer 1 1 175 ? ? ? 
PRD_000808 H68  H68  H 0 1 N N N 4.801  -37.632 4.535  -6.856  1.362  1.249  DLY 9  HG3  polymer 1 1 176 ? ? ? 
PRD_000808 H69  H69  H 0 1 N N N 3.036  -36.955 6.441  -7.867  2.082  3.396  DLY 9  HD2  polymer 1 1 177 ? ? ? 
PRD_000808 H70  H70  H 0 1 N N N 2.531  -37.716 4.894  -7.260  0.603  4.177  DLY 9  HD3  polymer 1 1 178 ? ? ? 
PRD_000808 H71  H71  H 0 1 N N N 1.404  -39.287 6.094  -4.934  1.272  3.638  DLY 9  HE2  polymer 1 1 179 ? ? ? 
PRD_000808 H72  H72  H 0 1 N N N 2.976  -39.888 6.723  -5.541  2.752  2.856  DLY 9  HE3  polymer 1 1 180 ? ? ? 
PRD_000808 H73  H73  H 0 1 N N N 1.452  -39.333 8.495  -4.879  3.156  5.133  DLY 9  HZ1  polymer 1 1 181 ? ? ? 
PRD_000808 H74  H74  H 0 1 N N N 2.744  -38.337 8.549  -6.525  3.348  4.997  DLY 9  HZ2  polymer 1 1 182 ? ? ? 
PRD_000808 H75  H75  H 0 1 N N N 6.864  -40.346 2.591  -10.671 0.449  0.108  DLE 10 H    polymer 1 1 183 ? ? ? 
PRD_000808 H76  H76  H 0 1 N N N 7.735  -37.705 1.677  -12.217 -1.997 0.436  DLE 10 HA   polymer 1 1 184 ? ? ? 
PRD_000808 H77  H77  H 0 1 N N N 8.158  -38.593 -0.495 -11.675 -2.159 -1.944 DLE 10 HB2  polymer 1 1 185 ? ? ? 
PRD_000808 H78  H78  H 0 1 N N N 8.243  -40.280 0.118  -13.387 -1.702 -1.771 DLE 10 HB3  polymer 1 1 186 ? ? ? 
PRD_000808 H79  H79  H 0 1 N N N 5.858  -40.229 0.657  -11.125 0.300  -2.187 DLE 10 HG   polymer 1 1 187 ? ? ? 
PRD_000808 H80  H80  H 0 0 N N N 4.348  -38.405 -0.082 -13.118 -0.858 -4.188 DLE 10 HD11 polymer 1 1 188 ? ? ? 
PRD_000808 H81  H81  H 0 0 N N N 5.499  -37.880 1.193  -11.958 0.451  -4.517 DLE 10 HD12 polymer 1 1 189 ? ? ? 
PRD_000808 H82  H82  H 0 0 N N N 5.780  -37.413 -0.519 -11.369 -1.189 -4.155 DLE 10 HD13 polymer 1 1 190 ? ? ? 
PRD_000808 H83  H83  H 0 0 N N N 4.896  -40.199 -1.631 -13.026 1.329  -1.129 DLE 10 HD21 polymer 1 1 191 ? ? ? 
PRD_000808 H84  H84  H 0 0 N N N 6.396  -39.419 -2.235 -13.132 1.739  -2.858 DLE 10 HD22 polymer 1 1 192 ? ? ? 
PRD_000808 H85  H85  H 0 0 N N N 6.461  -41.074 -1.542 -14.166 0.457  -2.182 DLE 10 HD23 polymer 1 1 193 ? ? ? 
PRD_000808 H86  H86  H 0 1 N N N 9.383  -40.703 2.722  -14.755 -1.204 -0.176 DLE 11 H    polymer 1 1 194 ? ? ? 
PRD_000808 H87  H87  H 0 1 N N N 11.859 -39.845 1.454  -15.107 1.555  0.741  DLE 11 HA   polymer 1 1 195 ? ? ? 
PRD_000808 H88  H88  H 0 1 N N N 12.796 -41.448 3.367  -16.170 -0.797 2.366  DLE 11 HB2  polymer 1 1 196 ? ? ? 
PRD_000808 H89  H89  H 0 1 N N N 11.059 -41.859 3.570  -14.747 0.170  2.819  DLE 11 HB3  polymer 1 1 197 ? ? ? 
PRD_000808 H90  H90  H 0 1 N N N 11.059 -42.345 1.032  -17.527 1.327  2.331  DLE 11 HG   polymer 1 1 198 ? ? ? 
PRD_000808 H91  H91  H 0 0 N N N 13.210 -43.114 0.050  -16.068 0.714  4.942  DLE 11 HD11 polymer 1 1 199 ? ? ? 
PRD_000808 H92  H92  H 0 0 N N N 13.260 -41.356 0.416  -17.630 1.556  4.798  DLE 11 HD12 polymer 1 1 200 ? ? ? 
PRD_000808 H93  H93  H 0 0 N N N 14.091 -42.523 1.500  -17.493 -0.153 4.320  DLE 11 HD13 polymer 1 1 201 ? ? ? 
PRD_000808 H94  H94  H 0 0 N N N 11.886 -44.624 1.510  -15.723 2.933  1.946  DLE 11 HD21 polymer 1 1 202 ? ? ? 
PRD_000808 H95  H95  H 0 0 N N N 12.641 -44.008 3.020  -16.508 3.308  3.499  DLE 11 HD22 polymer 1 1 203 ? ? ? 
PRD_000808 H96  H96  H 0 0 N N N 10.856 -43.963 2.824  -14.939 2.468  3.476  DLE 11 HD23 polymer 1 1 204 ? ? ? 
PRD_000808 H97  H97  H 0 1 N N N 10.421 -39.274 4.606  -17.524 2.161  0.658  DAR 12 H    polymer 1 1 205 ? ? ? 
PRD_000808 H98  H98  H 0 1 N N N 12.464 -38.032 6.153  -18.637 0.808  -1.679 DAR 12 HA   polymer 1 1 206 ? ? ? 
PRD_000808 H99  H99  H 0 1 N N N 10.395 -37.028 7.370  -20.342 2.649  -1.563 DAR 12 HB2  polymer 1 1 207 ? ? ? 
PRD_000808 H100 H100 H 0 1 N N N 9.434  -38.080 6.276  -19.552 3.242  -0.082 DAR 12 HB3  polymer 1 1 208 ? ? ? 
PRD_000808 H101 H101 H 0 1 N N N 10.838 -40.038 7.089  -17.431 3.538  -1.333 DAR 12 HG2  polymer 1 1 209 ? ? ? 
PRD_000808 H102 H102 H 0 1 N N N 11.533 -38.933 8.323  -18.221 2.946  -2.814 DAR 12 HG3  polymer 1 1 210 ? ? ? 
PRD_000808 H103 H103 H 0 1 N N N 8.934  -38.333 8.682  -19.842 4.819  -2.697 DAR 12 HD2  polymer 1 1 211 ? ? ? 
PRD_000808 H104 H104 H 0 1 N N N 8.725  -39.994 8.030  -19.052 5.411  -1.217 DAR 12 HD3  polymer 1 1 212 ? ? ? 
PRD_000808 H105 H105 H 0 1 N N N 9.435  -40.826 10.051 -17.094 5.178  -3.239 DAR 12 HE   polymer 1 1 213 ? ? ? 
PRD_000808 H106 H106 H 0 0 N N N 11.266 -37.557 11.601 -19.952 7.013  -2.446 DAR 12 HH11 polymer 1 1 214 ? ? ? 
PRD_000808 H107 H107 H 0 0 N N N 10.758 -37.496 9.946  -19.483 8.408  -3.255 DAR 12 HH12 polymer 1 1 215 ? ? ? 
PRD_000808 H108 H108 H 0 0 N N N 10.853 -39.428 12.879 -16.456 7.129  -4.359 DAR 12 HH21 polymer 1 1 216 ? ? ? 
PRD_000808 H109 H109 H 0 0 N N N 10.030 -40.793 12.200 -17.460 8.476  -4.362 DAR 12 HH22 polymer 1 1 217 ? ? ? 
PRD_000808 H110 H110 H 0 1 N Y N 10.992 -34.983 4.202  -21.775 -0.202 -0.071 DAR 12 HXT  polymer 1 1 218 ? ? ? 
# 
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_000808 N1  C1   SING N N 1   
PRD_000808 N1  H1   SING N N 2   
PRD_000808 N1  H2   SING N N 3   
PRD_000808 C1  C2   SING N N 4   
PRD_000808 C1  C4   SING N N 5   
PRD_000808 C1  H3   SING N N 6   
PRD_000808 C2  C3   SING N N 7   
PRD_000808 C2  O1   SING N N 8   
PRD_000808 C2  H4   SING N N 9   
PRD_000808 C3  H5   SING N N 10  
PRD_000808 C3  H6   SING N N 11  
PRD_000808 C3  H7   SING N N 12  
PRD_000808 O1  H8   SING N N 13  
PRD_000808 C4  O2   DOUB N N 14  
PRD_000808 N2  C5   SING N N 15  
PRD_000808 N2  H9   SING N N 16  
PRD_000808 C5  C6   SING N N 17  
PRD_000808 C5  C7   SING N N 18  
PRD_000808 C5  H10  SING N N 19  
PRD_000808 C6  O3   DOUB N N 20  
PRD_000808 C7  C8   SING N N 21  
PRD_000808 C7  H11  SING N N 22  
PRD_000808 C7  H12  SING N N 23  
PRD_000808 C8  O4   DOUB N N 24  
PRD_000808 C8  N3   SING N N 25  
PRD_000808 N3  H13  SING N N 26  
PRD_000808 N3  H14  SING N N 27  
PRD_000808 N4  C9   SING N N 28  
PRD_000808 N4  H15  SING N N 29  
PRD_000808 C9  C10  SING N N 30  
PRD_000808 C9  C19  SING N N 31  
PRD_000808 C9  H16  SING N N 32  
PRD_000808 C10 C11  SING N N 33  
PRD_000808 C10 H17  SING N N 34  
PRD_000808 C10 H18  SING N N 35  
PRD_000808 C11 C12  DOUB Y N 36  
PRD_000808 C11 C18  SING Y N 37  
PRD_000808 C12 N5   SING Y N 38  
PRD_000808 C12 H19  SING N N 39  
PRD_000808 N5  C13  SING Y N 40  
PRD_000808 N5  H20  SING N N 41  
PRD_000808 C13 C14  DOUB Y N 42  
PRD_000808 C13 C18  SING Y N 43  
PRD_000808 C14 C15  SING Y N 44  
PRD_000808 C14 H21  SING N N 45  
PRD_000808 C15 C16  DOUB Y N 46  
PRD_000808 C15 H22  SING N N 47  
PRD_000808 C16 C17  SING Y N 48  
PRD_000808 C16 H23  SING N N 49  
PRD_000808 C17 C18  DOUB Y N 50  
PRD_000808 C17 H24  SING N N 51  
PRD_000808 C19 O5   DOUB N N 52  
PRD_000808 N6  C20  SING N N 53  
PRD_000808 N6  H25  SING N N 54  
PRD_000808 C20 C21  SING N N 55  
PRD_000808 C20 C22  SING N N 56  
PRD_000808 C20 H26  SING N N 57  
PRD_000808 C21 O6   DOUB N N 58  
PRD_000808 C22 C23  SING N N 59  
PRD_000808 C22 H27  SING N N 60  
PRD_000808 C22 H28  SING N N 61  
PRD_000808 C23 C24  DOUB Y N 62  
PRD_000808 C23 C25  SING Y N 63  
PRD_000808 C24 C26  SING Y N 64  
PRD_000808 C24 H29  SING N N 65  
PRD_000808 C25 C27  DOUB Y N 66  
PRD_000808 C25 H30  SING N N 67  
PRD_000808 C26 C28  DOUB Y N 68  
PRD_000808 C26 H31  SING N N 69  
PRD_000808 C27 C28  SING Y N 70  
PRD_000808 C27 H32  SING N N 71  
PRD_000808 C28 O7   SING N N 72  
PRD_000808 O7  H33  SING N N 73  
PRD_000808 N7  C29  SING N N 74  
PRD_000808 N7  H34  SING N N 75  
PRD_000808 C29 C30  SING N N 76  
PRD_000808 C29 C31  SING N N 77  
PRD_000808 C29 H35  SING N N 78  
PRD_000808 C30 H36  SING N N 79  
PRD_000808 C30 H37  SING N N 80  
PRD_000808 C30 H38  SING N N 81  
PRD_000808 C31 O8   DOUB N N 82  
PRD_000808 N8  C32  SING N N 83  
PRD_000808 N8  H39  SING N N 84  
PRD_000808 C32 C33  SING N N 85  
PRD_000808 C32 C34  SING N N 86  
PRD_000808 C32 H40  SING N N 87  
PRD_000808 C33 O9   DOUB N N 88  
PRD_000808 C34 C35  SING N N 89  
PRD_000808 C34 H41  SING N N 90  
PRD_000808 C34 H42  SING N N 91  
PRD_000808 C35 O10  DOUB N N 92  
PRD_000808 C35 N9   SING N N 93  
PRD_000808 N9  H43  SING N N 94  
PRD_000808 N9  H44  SING N N 95  
PRD_000808 N10 C36  SING N N 96  
PRD_000808 N10 H45  SING N N 97  
PRD_000808 C36 C37  SING N N 98  
PRD_000808 C36 C41  SING N N 99  
PRD_000808 C36 H46  SING N N 100 
PRD_000808 C37 C38  SING N N 101 
PRD_000808 C37 H47  SING N N 102 
PRD_000808 C37 H48  SING N N 103 
PRD_000808 C38 C39  SING N N 104 
PRD_000808 C38 C40  SING N N 105 
PRD_000808 C38 H49  SING N N 106 
PRD_000808 C39 H50  SING N N 107 
PRD_000808 C39 H51  SING N N 108 
PRD_000808 C39 H52  SING N N 109 
PRD_000808 C40 H53  SING N N 110 
PRD_000808 C40 H54  SING N N 111 
PRD_000808 C40 H55  SING N N 112 
PRD_000808 C41 O11  DOUB N N 113 
PRD_000808 N11 C42  SING N N 114 
PRD_000808 N11 H56  SING N N 115 
PRD_000808 C42 C43  SING N N 116 
PRD_000808 C42 C44  SING N N 117 
PRD_000808 C42 H57  SING N N 118 
PRD_000808 C43 O12  DOUB N N 119 
PRD_000808 C44 C45  SING N N 120 
PRD_000808 C44 H58  SING N N 121 
PRD_000808 C44 H59  SING N N 122 
PRD_000808 C45 C46  SING N N 123 
PRD_000808 C45 H60  SING N N 124 
PRD_000808 C45 H61  SING N N 125 
PRD_000808 C46 O13  DOUB N N 126 
PRD_000808 C46 O14  SING N N 127 
PRD_000808 O14 H62  SING N N 128 
PRD_000808 N12 C47  SING N N 129 
PRD_000808 N12 H63  SING N N 130 
PRD_000808 C47 C48  SING N N 131 
PRD_000808 C47 C49  SING N N 132 
PRD_000808 C47 H64  SING N N 133 
PRD_000808 C48 O15  DOUB N N 134 
PRD_000808 C49 C50  SING N N 135 
PRD_000808 C49 H65  SING N N 136 
PRD_000808 C49 H66  SING N N 137 
PRD_000808 C50 C51  SING N N 138 
PRD_000808 C50 H67  SING N N 139 
PRD_000808 C50 H68  SING N N 140 
PRD_000808 C51 C52  SING N N 141 
PRD_000808 C51 H69  SING N N 142 
PRD_000808 C51 H70  SING N N 143 
PRD_000808 C52 N13  SING N N 144 
PRD_000808 C52 H71  SING N N 145 
PRD_000808 C52 H72  SING N N 146 
PRD_000808 N13 H73  SING N N 147 
PRD_000808 N13 H74  SING N N 148 
PRD_000808 N14 C53  SING N N 149 
PRD_000808 N14 H75  SING N N 150 
PRD_000808 C53 C54  SING N N 151 
PRD_000808 C53 C58  SING N N 152 
PRD_000808 C53 H76  SING N N 153 
PRD_000808 C54 C55  SING N N 154 
PRD_000808 C54 H77  SING N N 155 
PRD_000808 C54 H78  SING N N 156 
PRD_000808 C55 C56  SING N N 157 
PRD_000808 C55 C57  SING N N 158 
PRD_000808 C55 H79  SING N N 159 
PRD_000808 C56 H80  SING N N 160 
PRD_000808 C56 H81  SING N N 161 
PRD_000808 C56 H82  SING N N 162 
PRD_000808 C57 H83  SING N N 163 
PRD_000808 C57 H84  SING N N 164 
PRD_000808 C57 H85  SING N N 165 
PRD_000808 C58 O16  DOUB N N 166 
PRD_000808 N15 C59  SING N N 167 
PRD_000808 N15 H86  SING N N 168 
PRD_000808 C59 C60  SING N N 169 
PRD_000808 C59 C64  SING N N 170 
PRD_000808 C59 H87  SING N N 171 
PRD_000808 C60 C61  SING N N 172 
PRD_000808 C60 H88  SING N N 173 
PRD_000808 C60 H89  SING N N 174 
PRD_000808 C61 C62  SING N N 175 
PRD_000808 C61 C63  SING N N 176 
PRD_000808 C61 H90  SING N N 177 
PRD_000808 C62 H91  SING N N 178 
PRD_000808 C62 H92  SING N N 179 
PRD_000808 C62 H93  SING N N 180 
PRD_000808 C63 H94  SING N N 181 
PRD_000808 C63 H95  SING N N 182 
PRD_000808 C63 H96  SING N N 183 
PRD_000808 C64 O17  DOUB N N 184 
PRD_000808 N16 C65  SING N N 185 
PRD_000808 N16 H97  SING N N 186 
PRD_000808 C65 C66  SING N N 187 
PRD_000808 C65 C70  SING N N 188 
PRD_000808 C65 H98  SING N N 189 
PRD_000808 C66 C67  SING N N 190 
PRD_000808 C66 H99  SING N N 191 
PRD_000808 C66 H100 SING N N 192 
PRD_000808 C67 C68  SING N N 193 
PRD_000808 C67 H101 SING N N 194 
PRD_000808 C67 H102 SING N N 195 
PRD_000808 C68 N17  SING N N 196 
PRD_000808 C68 H103 SING N N 197 
PRD_000808 C68 H104 SING N N 198 
PRD_000808 N17 C69  SING N N 199 
PRD_000808 N17 H105 SING N N 200 
PRD_000808 C69 N18  SING N N 201 
PRD_000808 C69 N19  DOUB N N 202 
PRD_000808 N18 H106 SING N N 203 
PRD_000808 N18 H107 SING N N 204 
PRD_000808 N19 H108 SING N N 205 
PRD_000808 N19 H109 SING N N 206 
PRD_000808 C70 O18  DOUB N N 207 
PRD_000808 C70 O19  SING N N 208 
PRD_000808 O19 H110 SING N N 209 
PRD_000808 C4  N2   SING N N 210 
PRD_000808 C6  N4   SING N N 211 
PRD_000808 C19 N6   SING N N 212 
PRD_000808 C21 N7   SING N N 213 
PRD_000808 C31 N8   SING N N 214 
PRD_000808 C33 N10  SING N N 215 
PRD_000808 C41 N11  SING N N 216 
PRD_000808 C43 N12  SING N N 217 
PRD_000808 C48 N14  SING N N 218 
PRD_000808 C58 N15  SING N N 219 
PRD_000808 C64 N16  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_000808 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)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(O)C)CC(=O)N)Cc2c1ccccc1nc2)Cc3ccc(O)cc3)C)CC(=O)N)CC(C)C)CCC(=O)O)CCCCN)CC(C)C)CC(C)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_000808 InChI            InChI                1.03  "InChI=1S/C70H109N19O19/c1-34(2)26-47(62(100)81-45(22-23-56(94)95)60(98)80-44(16-11-12-24-71)59(97)84-49(28-36(5)6)64(102)85-48(27-35(3)4)63(101)82-46(69(107)108)17-13-25-77-70(75)76)86-66(104)52(31-54(72)92)83-58(96)37(7)79-61(99)50(29-39-18-20-41(91)21-19-39)87-65(103)51(30-40-33-78-43-15-10-9-14-42(40)43)88-67(105)53(32-55(73)93)89-68(106)57(74)38(8)90/h9-10,14-15,18-21,33-38,44-53,57,78,90-91H,11-13,16-17,22-32,71,74H2,1-8H3,(H2,72,92)(H2,73,93)(H,79,99)(H,80,98)(H,81,100)(H,82,101)(H,83,96)(H,84,97)(H,85,102)(H,86,104)(H,87,103)(H,88,105)(H,89,106)(H,94,95)(H,107,108)(H4,75,76,77)/p+1/t37-,38?,44-,45-,46+,47-,48-,49-,50-,51?,52-,53?,57?/m1/s1" 
PRD_000808 InChIKey         InChI                1.03  NICQZKVYLYSFIC-SRHABVJLSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_000808 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)C(N)C(C)O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_000808 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCCN)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](C)NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CC(N)=O)NC(=O)C(N)C(C)O)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_000808 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]([C@H](C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](Cc3ccc(cc3)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)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)N)O"                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_000808 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CC(=O)N)NC(=O)C(C(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_000808 "SYSTEMATIC NAME" ACDLabs              12.01 "threonyl-D-asparaginyl-D-tryptophyl-D-tyrosyl-D-alanyl-D-asparaginyl-D-leucyl-D-alpha-glutamyl-D-lysyl-D-leucyl-D-leucyl-N~5~-[amino(iminio)methyl]-D-ornithine"                                                                                                                                                                                                                                                                                                                                                                                
PRD_000808 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-6-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-azanyl-2-[[(2R,3S)-2-azanyl-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
