data_PRDCC_002519
# 
_chem_comp.id                                    PRD_002519 
_chem_comp.name                                  "MCR-PHE-VAL-PRO-THR-THR-BIF-MAA-BIF-MAA-GLU-ALA-PRO-ALA-NEH inhibitor" 
_chem_comp.formula                               "C85 H110 N14 O18 S" 
_chem_comp.formula_weight                        1647.931 
_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_002519 C1   C1   C 0 1 N N N 40.723 100.762 170.954 5.667   -5.645  -0.778 MCR 1  C    polymer 1 1 1   ? ? ? 
PRD_002519 O1   O1   O 0 1 N N N 41.457 99.837  171.241 5.902   -5.507  0.403  MCR 1  O    polymer 1 1 2   ? ? ? 
PRD_002519 C2   C2   C 0 1 N N N 39.938 100.715 169.666 6.387   -4.791  -1.793 MCR 1  CA   polymer 1 1 3   ? ? ? 
PRD_002519 S1   S1   S 0 1 N N N 40.992 100.503 168.195 8.016   -4.327  -1.148 MCR 1  S2   polymer 1 1 4   ? ? ? 
PRD_002519 N1   N1   N 0 1 N N N 40.555 101.848 171.740 4.760   -6.573  -1.187 PHE 2  N    polymer 1 1 5   ? ? ? 
PRD_002519 C3   C3   C 0 1 N N S 41.249 102.006 173.012 4.108   -7.383  -0.141 PHE 2  CA   polymer 1 1 6   ? ? ? 
PRD_002519 C4   C4   C 0 1 N N N 40.226 101.776 174.094 2.985   -8.189  -0.743 PHE 2  C    polymer 1 1 7   ? ? ? 
PRD_002519 O2   O2   O 0 1 N N N 39.156 102.345 174.041 3.097   -8.668  -1.852 PHE 2  O    polymer 1 1 8   ? ? ? 
PRD_002519 C5   C5   C 0 1 N N N 41.866 103.423 173.108 3.546   -6.458  0.941  PHE 2  CB   polymer 1 1 9   ? ? ? 
PRD_002519 C6   C6   C 0 1 Y N N 42.977 103.597 172.070 2.620   -5.451  0.310  PHE 2  CG   polymer 1 1 10  ? ? ? 
PRD_002519 C7   C7   C 0 1 Y N N 44.286 103.228 172.376 1.257   -5.682  0.288  PHE 2  CD1  polymer 1 1 11  ? ? ? 
PRD_002519 C8   C8   C 0 1 Y N N 42.693 104.137 170.817 3.133   -4.292  -0.243 PHE 2  CD2  polymer 1 1 12  ? ? ? 
PRD_002519 C9   C9   C 0 1 Y N N 45.304 103.388 171.439 0.408   -4.758  -0.291 PHE 2  CE1  polymer 1 1 13  ? ? ? 
PRD_002519 C10  C10  C 0 1 Y N N 43.709 104.297 169.877 2.284   -3.368  -0.822 PHE 2  CE2  polymer 1 1 14  ? ? ? 
PRD_002519 C11  C11  C 0 1 Y N N 45.014 103.922 170.188 0.922   -3.602  -0.848 PHE 2  CZ   polymer 1 1 15  ? ? ? 
PRD_002519 N2   N2   N 0 1 N N N 40.546 100.935 175.094 1.841   -8.372  -0.021 VAL 3  N    polymer 1 1 16  ? ? ? 
PRD_002519 C12  C12  C 0 1 N N S 39.572 100.701 176.152 0.825   -9.256  -0.625 VAL 3  CA   polymer 1 1 17  ? ? ? 
PRD_002519 C13  C13  C 0 1 N N N 40.179 101.161 177.463 -0.533  -8.616  -0.523 VAL 3  C    polymer 1 1 18  ? ? ? 
PRD_002519 O3   O3   O 0 1 N N N 41.387 101.095 177.558 -0.669  -7.436  -0.770 VAL 3  O    polymer 1 1 19  ? ? ? 
PRD_002519 C14  C14  C 0 1 N N N 39.088 99.214  176.173 0.813   -10.596 0.114  VAL 3  CB   polymer 1 1 20  ? ? ? 
PRD_002519 C15  C15  C 0 1 N N N 38.233 98.876  174.925 2.096   -11.366 -0.205 VAL 3  CG1  polymer 1 1 21  ? ? ? 
PRD_002519 C16  C16  C 0 1 N N N 40.251 98.194  176.279 0.729   -10.347 1.621  VAL 3  CG2  polymer 1 1 22  ? ? ? 
PRD_002519 N3   N3   N 0 1 N N N 39.417 101.636 178.479 -1.597  -9.358  -0.156 PRO 4  N    polymer 1 1 23  ? ? ? 
PRD_002519 C17  C17  C 0 1 N N S 40.032 102.081 179.721 -2.998  -8.923  -0.159 PRO 4  CA   polymer 1 1 24  ? ? ? 
PRD_002519 C18  C18  C 0 1 N N N 40.528 100.915 180.544 -3.109  -7.471  0.162  PRO 4  C    polymer 1 1 25  ? ? ? 
PRD_002519 O4   O4   O 0 1 N N N 41.139 101.140 181.569 -2.108  -6.788  0.129  PRO 4  O    polymer 1 1 26  ? ? ? 
PRD_002519 C19  C19  C 0 1 N N N 38.835 102.836 180.348 -3.749  -9.791  0.865  PRO 4  CB   polymer 1 1 27  ? ? ? 
PRD_002519 C20  C20  C 0 1 N N N 37.594 102.080 179.833 -2.900  -11.076 0.959  PRO 4  CG   polymer 1 1 28  ? ? ? 
PRD_002519 C21  C21  C 0 1 N N N 37.967 101.733 178.376 -1.539  -10.741 0.335  PRO 4  CD   polymer 1 1 29  ? ? ? 
PRD_002519 N4   N4   N 0 1 N N N 40.286 99.657  180.112 -4.288  -6.884  0.491  THR 5  N    polymer 1 1 30  ? ? ? 
PRD_002519 C22  C22  C 0 1 N N S 40.772 98.525  180.899 -4.469  -5.507  -0.001 THR 5  CA   polymer 1 1 31  ? ? ? 
PRD_002519 C23  C23  C 0 1 N N N 42.271 98.501  180.747 -4.846  -4.572  1.118  THR 5  C    polymer 1 1 32  ? ? ? 
PRD_002519 O5   O5   O 0 1 N N N 42.918 97.855  181.543 -4.840  -4.930  2.277  THR 5  O    polymer 1 1 33  ? ? ? 
PRD_002519 C24  C24  C 0 1 N N R 40.112 97.192  180.459 -5.575  -5.494  -1.058 THR 5  CB   polymer 1 1 34  ? ? ? 
PRD_002519 O6   O6   O 0 1 N N N 39.771 97.225  179.072 -6.819  -5.851  -0.452 THR 5  OG1  polymer 1 1 35  ? ? ? 
PRD_002519 C25  C25  C 0 1 N N N 38.876 96.885  181.335 -5.238  -6.501  -2.160 THR 5  CG2  polymer 1 1 36  ? ? ? 
PRD_002519 N5   N5   N 0 1 N N N 42.840 99.199  179.746 -5.197  -3.300  0.762  THR 6  N    polymer 1 1 37  ? ? ? 
PRD_002519 C26  C26  C 0 1 N N S 44.293 99.212  179.609 -5.521  -2.342  1.837  THR 6  CA   polymer 1 1 38  ? ? ? 
PRD_002519 C27  C27  C 0 1 N N N 44.730 100.590 180.058 -5.731  -0.993  1.199  THR 6  C    polymer 1 1 39  ? ? ? 
PRD_002519 O7   O7   O 0 1 N N N 44.275 101.587 179.536 -5.819  -0.907  -0.008 THR 6  O    polymer 1 1 40  ? ? ? 
PRD_002519 C28  C28  C 0 1 N N R 44.792 98.749  178.205 -4.362  -2.269  2.834  THR 6  CB   polymer 1 1 41  ? ? ? 
PRD_002519 O8   O8   O 0 1 N N N 45.709 99.666  177.592 -4.680  -1.334  3.867  THR 6  OG1  polymer 1 1 42  ? ? ? 
PRD_002519 C29  C29  C 0 1 N N N 43.618 98.416  177.250 -3.093  -1.816  2.109  THR 6  CG2  polymer 1 1 43  ? ? ? 
PRD_002519 N6   N6   N 0 1 N N N 45.611 100.630 181.076 -5.823  0.129   1.961  BIF 7  N    polymer 1 1 44  ? ? ? 
PRD_002519 C30  C30  C 0 1 N N S 46.108 101.881 181.635 -6.022  1.398   1.226  BIF 7  CA   polymer 1 1 45  ? ? ? 
PRD_002519 C31  C31  C 0 1 N N N 46.977 102.619 180.640 -5.172  2.468   1.862  BIF 7  C    polymer 1 1 46  ? ? ? 
PRD_002519 C32  C32  C 0 1 N N N 46.951 101.549 182.896 -7.496  1.805   1.296  BIF 7  CB   polymer 1 1 47  ? ? ? 
PRD_002519 C33  C33  C 0 1 Y N N 47.355 102.776 183.717 -8.333  0.786   0.566  BIF 7  CG   polymer 1 1 48  ? ? ? 
PRD_002519 C34  C34  C 0 1 Y N N 48.671 103.235 183.706 -8.840  -0.305  1.248  BIF 7  CD2  polymer 1 1 49  ? ? ? 
PRD_002519 C35  C35  C 0 1 Y N N 49.036 104.347 184.457 -9.608  -1.240  0.584  BIF 7  CE2  polymer 1 1 50  ? ? ? 
PRD_002519 C36  C36  C 0 1 Y N N 48.085 105.007 185.226 -9.872  -1.084  -0.775 BIF 7  CZ   polymer 1 1 51  ? ? ? 
PRD_002519 C37  C37  C 0 1 Y N N 46.768 104.556 185.242 -9.358  0.018   -1.457 BIF 7  CE1  polymer 1 1 52  ? ? ? 
PRD_002519 C38  C38  C 0 1 Y N N 46.407 103.442 184.492 -8.596  0.950   -0.782 BIF 7  CD1  polymer 1 1 53  ? ? ? 
PRD_002519 C39  C39  C 0 1 Y N N 48.327 107.496 188.039 -11.977 -4.117  -1.485 BIF 7  C8   polymer 1 1 54  ? ? ? 
PRD_002519 C40  C40  C 0 1 Y N N 49.167 108.454 187.477 -12.236 -3.957  -2.835 BIF 7  C9   polymer 1 1 55  ? ? ? 
PRD_002519 C41  C41  C 0 1 Y N N 49.651 108.282 186.184 -11.729 -2.865  -3.516 BIF 7  C10  polymer 1 1 56  ? ? ? 
PRD_002519 C42  C42  C 0 1 Y N N 49.292 107.151 185.455 -10.961 -1.930  -2.853 BIF 7  C11  polymer 1 1 57  ? ? ? 
PRD_002519 C43  C43  C 0 1 Y N N 48.455 106.193 186.020 -10.697 -2.086  -1.494 BIF 7  C12  polymer 1 1 58  ? ? ? 
PRD_002519 C44  C44  C 0 1 Y N N 47.969 106.364 187.313 -11.211 -3.188  -0.812 BIF 7  C13  polymer 1 1 59  ? ? ? 
PRD_002519 O9   O9   O 0 1 N N N 47.830 101.952 180.099 -4.448  2.204   2.799  BIF 7  O    polymer 1 1 60  ? ? ? 
PRD_002519 N7   N7   N 0 1 N N N 46.835 103.940 180.343 -5.230  3.734   1.369  MAA 8  N    polymer 1 1 61  ? ? ? 
PRD_002519 C45  C45  C 0 1 N N N 47.728 104.559 179.363 -5.913  4.042   0.110  MAA 8  CM   polymer 1 1 62  ? ? ? 
PRD_002519 C46  C46  C 0 1 N N S 45.788 104.723 181.008 -4.566  4.781   2.172  MAA 8  CA   polymer 1 1 63  ? ? ? 
PRD_002519 C47  C47  C 0 1 N N N 46.453 105.698 182.008 -3.825  4.137   3.345  MAA 8  CB   polymer 1 1 64  ? ? ? 
PRD_002519 C48  C48  C 0 1 N N N 44.971 105.423 179.955 -3.584  5.509   1.290  MAA 8  C    polymer 1 1 65  ? ? ? 
PRD_002519 O10  O10  O 0 1 N N N 44.954 106.635 179.898 -3.681  5.454   0.082  MAA 8  O    polymer 1 1 66  ? ? ? 
PRD_002519 N8   N8   N 0 1 N N N 44.275 104.645 179.106 -2.584  6.230   1.873  BIF 9  N    polymer 1 1 67  ? ? ? 
PRD_002519 C49  C49  C 0 1 N N S 43.475 105.236 178.047 -1.670  6.944   0.956  BIF 9  CA   polymer 1 1 68  ? ? ? 
PRD_002519 C50  C50  C 0 1 N N N 42.022 105.370 178.412 -0.280  6.905   1.533  BIF 9  C    polymer 1 1 69  ? ? ? 
PRD_002519 C51  C51  C 0 1 N N N 43.336 104.230 176.873 -2.124  8.398   0.807  BIF 9  CB   polymer 1 1 70  ? ? ? 
PRD_002519 C52  C52  C 0 1 Y N N 44.599 103.788 176.141 -3.475  8.437   0.141  BIF 9  CG   polymer 1 1 71  ? ? ? 
PRD_002519 C53  C53  C 0 1 Y N N 45.550 104.712 175.711 -4.625  8.398   0.910  BIF 9  CD2  polymer 1 1 72  ? ? ? 
PRD_002519 C54  C54  C 0 1 Y N N 46.681 104.266 175.037 -5.864  8.434   0.304  BIF 9  CE2  polymer 1 1 73  ? ? ? 
PRD_002519 C55  C55  C 0 1 Y N N 46.869 102.908 174.785 -5.957  8.509   -1.084 BIF 9  CZ   polymer 1 1 74  ? ? ? 
PRD_002519 C56  C56  C 0 1 Y N N 45.914 101.987 175.207 -4.796  8.548   -1.854 BIF 9  CE1  polymer 1 1 75  ? ? ? 
PRD_002519 C57  C57  C 0 1 Y N N 44.782 102.429 175.881 -3.562  8.517   -1.237 BIF 9  CD1  polymer 1 1 76  ? ? ? 
PRD_002519 C58  C58  C 0 1 Y N N 49.090 101.059 172.377 -9.683  8.545   -1.587 BIF 9  C8   polymer 1 1 77  ? ? ? 
PRD_002519 C59  C59  C 0 1 Y N N 50.336 101.601 172.683 -9.769  8.620   -2.965 BIF 9  C9   polymer 1 1 78  ? ? ? 
PRD_002519 C60  C60  C 0 1 Y N N 50.449 102.571 173.677 -8.620  8.658   -3.734 BIF 9  C10  polymer 1 1 79  ? ? ? 
PRD_002519 C61  C61  C 0 1 Y N N 49.321 103.002 174.368 -7.380  8.623   -3.129 BIF 9  C11  polymer 1 1 80  ? ? ? 
PRD_002519 C62  C62  C 0 1 Y N N 48.076 102.458 174.064 -7.287  8.547   -1.740 BIF 9  C12  polymer 1 1 81  ? ? ? 
PRD_002519 C63  C63  C 0 1 Y N N 47.961 101.491 173.067 -8.448  8.509   -0.971 BIF 9  C13  polymer 1 1 82  ? ? ? 
PRD_002519 O11  O11  O 0 1 N N N 41.614 104.606 179.260 -0.055  6.264   2.537  BIF 9  O    polymer 1 1 83  ? ? ? 
PRD_002519 N9   N9   N 0 1 N N N 41.206 106.252 177.774 0.720   7.592   0.923  MAA 10 N    polymer 1 1 84  ? ? ? 
PRD_002519 C64  C64  C 0 1 N N N 41.768 107.107 176.727 0.485   8.383   -0.287 MAA 10 CM   polymer 1 1 85  ? ? ? 
PRD_002519 C65  C65  C 0 1 N N S 39.775 106.255 178.117 2.058   7.501   1.545  MAA 10 CA   polymer 1 1 86  ? ? ? 
PRD_002519 C66  C66  C 0 1 N N N 39.097 107.636 178.324 2.037   6.455   2.661  MAA 10 CB   polymer 1 1 87  ? ? ? 
PRD_002519 C67  C67  C 0 1 N N N 39.124 105.450 176.989 3.050   7.092   0.487  MAA 10 C    polymer 1 1 88  ? ? ? 
PRD_002519 O12  O12  O 0 1 N N N 39.791 104.655 176.343 2.722   7.072   -0.681 MAA 10 O    polymer 1 1 89  ? ? ? 
PRD_002519 N10  N10  N 0 1 N N N 37.809 105.611 176.706 4.318   6.745   0.848  GLU 11 N    polymer 1 1 90  ? ? ? 
PRD_002519 C68  C68  C 0 1 N N S 37.199 104.846 175.613 5.236   6.398   -0.258 GLU 11 CA   polymer 1 1 91  ? ? ? 
PRD_002519 C69  C69  C 0 1 N N N 37.410 105.676 174.367 6.476   5.758   0.310  GLU 11 C    polymer 1 1 92  ? ? ? 
PRD_002519 O13  O13  O 0 1 N N N 36.865 106.760 174.319 6.738   5.877   1.488  GLU 11 O    polymer 1 1 93  ? ? ? 
PRD_002519 C70  C70  C 0 1 N N N 35.689 104.584 175.874 5.620   7.668   -1.020 GLU 11 CB   polymer 1 1 94  ? ? ? 
PRD_002519 C71  C71  C 0 1 N N N 35.130 103.535 174.874 6.413   8.596   -0.098 GLU 11 CG   polymer 1 1 95  ? ? ? 
PRD_002519 C72  C72  C 0 1 N N N 33.706 103.119 175.151 6.891   9.793   -0.880 GLU 11 CD   polymer 1 1 96  ? ? ? 
PRD_002519 O14  O14  O 0 1 N N N 32.824 103.921 175.410 6.624   9.893   -2.055 GLU 11 OE1  polymer 1 1 97  ? ? ? 
PRD_002519 O15  O15  O 0 1 N N N 33.483 101.804 175.084 7.613   10.747  -0.272 GLU 11 OE2  polymer 1 1 98  ? ? ? 
PRD_002519 N11  N11  N 0 1 N N N 38.193 105.227 173.359 7.298   5.046   -0.506 ALA 12 N    polymer 1 1 99  ? ? ? 
PRD_002519 C73  C73  C 0 1 N N S 38.387 106.060 172.178 8.506   4.456   0.109  ALA 12 CA   polymer 1 1 100 ? ? ? 
PRD_002519 C74  C74  C 0 1 N N N 38.445 105.224 170.919 8.906   3.237   -0.682 ALA 12 C    polymer 1 1 101 ? ? ? 
PRD_002519 O16  O16  O 0 1 N N N 38.919 104.109 171.031 8.078   2.655   -1.348 ALA 12 O    polymer 1 1 102 ? ? ? 
PRD_002519 C75  C75  C 0 1 N N N 39.605 107.016 172.267 8.202   4.053   1.553  ALA 12 CB   polymer 1 1 103 ? ? ? 
PRD_002519 N12  N12  N 0 1 N N N 38.008 105.667 169.713 10.179  2.787   -0.655 PRO 13 N    polymer 1 1 104 ? ? ? 
PRD_002519 C76  C76  C 0 1 N N S 38.104 104.802 168.548 10.668  1.602   -1.360 PRO 13 CA   polymer 1 1 105 ? ? ? 
PRD_002519 C77  C77  C 0 1 N N N 39.533 104.568 168.128 10.132  0.354   -0.707 PRO 13 C    polymer 1 1 106 ? ? ? 
PRD_002519 O17  O17  O 0 1 N N N 40.353 105.460 168.237 10.138  0.247   0.501  PRO 13 O    polymer 1 1 107 ? ? ? 
PRD_002519 C78  C78  C 0 1 N N N 37.379 105.657 167.485 12.198  1.606   -1.291 PRO 13 CB   polymer 1 1 108 ? ? ? 
PRD_002519 C79  C79  C 0 1 N N N 37.590 107.099 167.982 12.594  2.857   -0.494 PRO 13 CG   polymer 1 1 109 ? ? ? 
PRD_002519 C80  C80  C 0 1 N N N 37.430 106.983 169.510 11.281  3.403   0.081  PRO 13 CD   polymer 1 1 110 ? ? ? 
PRD_002519 N13  N13  N 0 1 N N N 39.854 103.361 167.637 9.640   -0.651  -1.480 ALA 14 N    polymer 1 1 111 ? ? ? 
PRD_002519 C81  C81  C 0 1 N N S 41.226 103.110 167.222 9.111   -1.836  -0.773 ALA 14 CA   polymer 1 1 112 ? ? ? 
PRD_002519 C82  C82  C 0 1 N N N 41.185 102.628 165.796 10.254  -2.721  -0.345 ALA 14 C    polymer 1 1 113 ? ? ? 
PRD_002519 O18  O18  O 0 1 N N N 40.101 102.484 165.266 11.334  -2.620  -0.887 ALA 14 O    polymer 1 1 114 ? ? ? 
PRD_002519 C83  C83  C 0 1 N N N 41.918 102.068 168.136 8.207   -2.621  -1.728 ALA 14 CB   polymer 1 1 115 ? ? ? 
PRD_002519 N14  N14  N 0 1 N N N 42.341 102.380 165.151 10.075  -3.624  0.639  NEH 15 N    polymer 1 1 116 ? ? ? 
PRD_002519 C84  C84  C 0 1 N N N 42.311 101.911 163.770 11.185  -4.484  1.054  NEH 15 CA   polymer 1 1 117 ? ? ? 
PRD_002519 C85  C85  C 0 1 N N N 41.348 102.737 162.880 10.719  -5.411  2.179  NEH 15 CB   polymer 1 1 118 ? ? ? 
PRD_002519 H1   H1   H 0 1 N N N 39.233 99.872  169.716 6.509   -5.353  -2.719 MCR 1  HA   polymer 1 1 119 ? ? ? 
PRD_002519 H2   H2   H 0 1 N N N 39.378 101.656 169.563 5.804   -3.891  -1.989 MCR 1  H22  polymer 1 1 120 ? ? ? 
PRD_002519 H3   H3   H 0 1 N N N 39.932 102.570 171.438 4.550   -6.697  -2.126 PHE 2  H    polymer 1 1 121 ? ? ? 
PRD_002519 H4   H4   H 0 1 N N N 42.052 101.260 173.101 4.840   -8.057  0.304  PHE 2  HA   polymer 1 1 122 ? ? ? 
PRD_002519 H5   H5   H 0 1 N N N 41.081 104.172 172.927 2.995   -7.049  1.673  PHE 2  HB2  polymer 1 1 123 ? ? ? 
PRD_002519 H6   H6   H 0 1 N N N 42.286 103.567 174.115 4.366   -5.938  1.436  PHE 2  HB3  polymer 1 1 124 ? ? ? 
PRD_002519 H7   H7   H 0 1 N N N 44.513 102.815 173.348 0.856   -6.586  0.724  PHE 2  HD1  polymer 1 1 125 ? ? ? 
PRD_002519 H8   H8   H 0 1 N N N 41.683 104.432 170.574 4.197   -4.109  -0.222 PHE 2  HD2  polymer 1 1 126 ? ? ? 
PRD_002519 H9   H9   H 0 1 N N N 46.315 103.098 171.683 -0.656  -4.939  -0.308 PHE 2  HE1  polymer 1 1 127 ? ? ? 
PRD_002519 H10  H10  H 0 1 N N N 43.484 104.712 168.906 2.684   -2.462  -1.254 PHE 2  HE2  polymer 1 1 128 ? ? ? 
PRD_002519 H11  H11  H 0 1 N N N 45.800 104.046 169.458 0.258   -2.880  -1.301 PHE 2  HZ   polymer 1 1 129 ? ? ? 
PRD_002519 H12  H12  H 0 1 N N N 41.436 100.479 175.111 1.703   -7.946  0.839  VAL 3  H    polymer 1 1 130 ? ? ? 
PRD_002519 H13  H13  H 0 1 N N N 38.689 101.326 175.955 1.068   -9.424  -1.674 VAL 3  HA   polymer 1 1 131 ? ? ? 
PRD_002519 H14  H14  H 0 1 N N N 38.450 99.086  177.060 -0.050  -11.180 -0.207 VAL 3  HB   polymer 1 1 132 ? ? ? 
PRD_002519 H15  H15  H 0 0 N N N 37.911 97.825  174.974 2.959   -10.782 0.115  VAL 3  HG11 polymer 1 1 133 ? ? ? 
PRD_002519 H16  H16  H 0 0 N N N 37.348 99.529  174.899 2.087   -12.321 0.321  VAL 3  HG12 polymer 1 1 134 ? ? ? 
PRD_002519 H17  H17  H 0 0 N N N 38.832 99.034  174.016 2.156   -11.544 -1.279 VAL 3  HG13 polymer 1 1 135 ? ? ? 
PRD_002519 H18  H18  H 0 0 N N N 39.844 97.172  176.289 -0.090  -9.658  1.830  VAL 3  HG21 polymer 1 1 136 ? ? ? 
PRD_002519 H19  H19  H 0 0 N N N 40.922 98.313  175.416 0.551   -11.291 2.136  VAL 3  HG22 polymer 1 1 137 ? ? ? 
PRD_002519 H20  H20  H 0 0 N N N 40.813 98.374  177.208 1.666   -9.913  1.970  VAL 3  HG23 polymer 1 1 138 ? ? ? 
PRD_002519 H21  H21  H 0 1 N N N 40.854 102.785 179.525 -3.417  -9.118  -1.155 PRO 4  HA   polymer 1 1 139 ? ? ? 
PRD_002519 H22  H22  H 0 1 N N N 38.884 102.801 181.446 -3.792  -9.290  1.832  PRO 4  HB2  polymer 1 1 140 ? ? ? 
PRD_002519 H23  H23  H 0 1 N N N 38.818 103.884 180.015 -4.753  -10.021 0.508  PRO 4  HB3  polymer 1 1 141 ? ? ? 
PRD_002519 H24  H24  H 0 1 N N N 37.416 101.168 180.422 -2.772  -11.365 2.003  PRO 4  HG2  polymer 1 1 142 ? ? ? 
PRD_002519 H25  H25  H 0 1 N N N 36.700 102.720 179.869 -3.378  -11.883 0.404  PRO 4  HG3  polymer 1 1 143 ? ? ? 
PRD_002519 H26  H26  H 0 1 N N N 37.663 102.529 177.680 -1.336  -11.419 -0.495 PRO 4  HD2  polymer 1 1 144 ? ? ? 
PRD_002519 H27  H27  H 0 1 N N N 37.519 100.779 178.060 -0.755  -10.834 1.086  PRO 4  HD3  polymer 1 1 145 ? ? ? 
PRD_002519 H28  H28  H 0 1 N N N 39.780 99.503  179.263 -4.965  -7.340  1.015  THR 5  H    polymer 1 1 146 ? ? ? 
PRD_002519 H29  H29  H 0 1 N N N 40.530 98.691  181.959 -3.539  -5.164  -0.454 THR 5  HA   polymer 1 1 147 ? ? ? 
PRD_002519 H30  H30  H 0 1 N N N 40.845 96.390  180.628 -5.654  -4.497  -1.490 THR 5  HB   polymer 1 1 148 ? ? ? 
PRD_002519 H31  H31  H 0 1 N N N 39.369 96.401  178.825 -6.821  -6.729  -0.047 THR 5  HG1  polymer 1 1 149 ? ? ? 
PRD_002519 H32  H32  H 0 0 N N N 38.421 95.938  181.009 -5.159  -7.499  -1.729 THR 5  HG21 polymer 1 1 150 ? ? ? 
PRD_002519 H33  H33  H 0 0 N N N 39.184 96.801  182.388 -6.025  -6.492  -2.914 THR 5  HG22 polymer 1 1 151 ? ? ? 
PRD_002519 H34  H34  H 0 0 N N N 38.142 97.698  181.232 -4.289  -6.229  -2.623 THR 5  HG23 polymer 1 1 152 ? ? ? 
PRD_002519 H35  H35  H 0 1 N N N 42.270 99.706  179.100 -5.231  -3.035  -0.170 THR 6  H    polymer 1 1 153 ? ? ? 
PRD_002519 H36  H36  H 0 1 N N N 44.701 98.494  180.336 -6.431  -2.654  2.349  THR 6  HA   polymer 1 1 154 ? ? ? 
PRD_002519 H37  H37  H 0 1 N N N 45.330 97.804  178.370 -4.198  -3.253  3.273  THR 6  HB   polymer 1 1 155 ? ? ? 
PRD_002519 H38  H38  H 0 1 N N N 45.975 99.330  176.744 -3.989  -1.237  4.536  THR 6  HG1  polymer 1 1 156 ? ? ? 
PRD_002519 H39  H39  H 0 0 N N N 44.016 98.095  176.276 -2.249  -1.850  2.798  THR 6  HG21 polymer 1 1 157 ? ? ? 
PRD_002519 H40  H40  H 0 0 N N N 43.012 97.606  177.683 -2.901  -2.478  1.265  THR 6  HG22 polymer 1 1 158 ? ? ? 
PRD_002519 H41  H41  H 0 0 N N N 42.992 99.310  177.114 -3.226  -0.796  1.747  THR 6  HG23 polymer 1 1 159 ? ? ? 
PRD_002519 H42  H42  H 0 1 N N N 45.937 99.768  181.463 -5.761  0.100   2.929  BIF 7  H    polymer 1 1 160 ? ? ? 
PRD_002519 H43  H43  H 0 1 N N N 45.266 102.524 181.930 -5.727  1.267   0.185  BIF 7  HA   polymer 1 1 161 ? ? ? 
PRD_002519 H44  H44  H 0 1 N N N 46.361 100.881 183.540 -7.810  1.854   2.338  BIF 7  HB2  polymer 1 1 162 ? ? ? 
PRD_002519 H45  H45  H 0 1 N N N 47.867 101.032 182.573 -7.625  2.782   0.831  BIF 7  HB3  polymer 1 1 163 ? ? ? 
PRD_002519 H46  H46  H 0 1 N N N 49.412 102.723 183.110 -8.635  -0.425  2.301  BIF 7  HD2  polymer 1 1 164 ? ? ? 
PRD_002519 H47  H47  H 0 1 N N N 50.057 104.697 184.443 -10.004 -2.092  1.117  BIF 7  HE2  polymer 1 1 165 ? ? ? 
PRD_002519 H48  H48  H 0 1 N N N 46.028 105.071 185.836 -9.560  0.144   -2.510 BIF 7  HE1  polymer 1 1 166 ? ? ? 
PRD_002519 H49  H49  H 0 1 N N N 45.386 103.091 184.510 -8.201  1.806   -1.309 BIF 7  HD1  polymer 1 1 167 ? ? ? 
PRD_002519 H50  H50  H 0 1 N N N 47.952 107.632 189.043 -12.380 -4.968  -0.957 BIF 7  H8   polymer 1 1 168 ? ? ? 
PRD_002519 H51  H51  H 0 1 N N N 49.443 109.330 188.045 -12.836 -4.686  -3.358 BIF 7  H9   polymer 1 1 169 ? ? ? 
PRD_002519 H52  H52  H 0 1 N N N 50.303 109.023 185.747 -11.933 -2.745  -4.570 BIF 7  H10  polymer 1 1 170 ? ? ? 
PRD_002519 H53  H53  H 0 1 N N N 49.664 107.017 184.450 -10.565 -1.078  -3.386 BIF 7  H11  polymer 1 1 171 ? ? ? 
PRD_002519 H54  H54  H 0 1 N N N 47.317 105.622 187.751 -11.009 -3.313  0.242  BIF 7  H13  polymer 1 1 172 ? ? ? 
PRD_002519 H55  H55  H 0 1 N N N 48.436 103.807 178.985 -6.329  3.127   -0.311 MAA 8  HM1  polymer 1 1 173 ? ? ? 
PRD_002519 H56  H56  H 0 1 N N N 47.135 104.957 178.527 -6.717  4.753   0.298  MAA 8  HM2  polymer 1 1 174 ? ? ? 
PRD_002519 H57  H57  H 0 1 N N N 48.285 105.379 179.841 -5.201  4.475   -0.593 MAA 8  HM3  polymer 1 1 175 ? ? ? 
PRD_002519 H58  H58  H 0 1 N N N 45.131 104.045 181.573 -5.312  5.481   2.549  MAA 8  HA   polymer 1 1 176 ? ? ? 
PRD_002519 H59  H59  H 0 1 N N N 45.677 106.291 182.514 -3.078  3.441   2.965  MAA 8  HB1  polymer 1 1 177 ? ? ? 
PRD_002519 H60  H60  H 0 1 N N N 47.021 105.125 182.756 -3.333  4.912   3.933  MAA 8  HB2  polymer 1 1 178 ? ? ? 
PRD_002519 H61  H61  H 0 1 N N N 47.134 106.371 181.466 -4.536  3.601   3.973  MAA 8  HB3  polymer 1 1 179 ? ? ? 
PRD_002519 H62  H62  H 0 1 N N N 44.309 103.650 179.205 -2.478  6.273   2.837  BIF 9  H    polymer 1 1 180 ? ? ? 
PRD_002519 H63  H63  H 0 1 N N N 43.891 106.191 177.695 -1.676  6.456   -0.019 BIF 9  HA   polymer 1 1 181 ? ? ? 
PRD_002519 H64  H64  H 0 1 N N N 42.860 103.324 177.276 -2.192  8.859   1.793  BIF 9  HB2  polymer 1 1 182 ? ? ? 
PRD_002519 H65  H65  H 0 1 N N N 42.673 104.691 176.127 -1.403  8.943   0.199  BIF 9  HB3  polymer 1 1 183 ? ? ? 
PRD_002519 H66  H66  H 0 1 N N N 45.409 105.766 175.900 -4.551  8.339   1.985  BIF 9  HD2  polymer 1 1 184 ? ? ? 
PRD_002519 H67  H67  H 0 1 N N N 47.421 104.979 174.705 -6.761  8.403   0.905  BIF 9  HE2  polymer 1 1 185 ? ? ? 
PRD_002519 H68  H68  H 0 1 N N N 46.052 100.934 175.011 -4.862  8.606   -2.930 BIF 9  HE1  polymer 1 1 186 ? ? ? 
PRD_002519 H69  H69  H 0 1 N N N 44.039 101.716 176.206 -2.661  8.551   -1.833 BIF 9  HD1  polymer 1 1 187 ? ? ? 
PRD_002519 H70  H70  H 0 1 N N N 49.000 100.307 171.607 -10.583 8.519   -0.991 BIF 9  H8   polymer 1 1 188 ? ? ? 
PRD_002519 H71  H71  H 0 1 N N N 51.215 101.269 172.150 -10.737 8.648   -3.443 BIF 9  H9   polymer 1 1 189 ? ? ? 
PRD_002519 H72  H72  H 0 1 N N N 51.416 102.990 173.912 -8.693  8.717   -4.810 BIF 9  H10  polymer 1 1 190 ? ? ? 
PRD_002519 H73  H73  H 0 1 N N N 49.411 103.755 175.137 -6.484  8.653   -3.730 BIF 9  H11  polymer 1 1 191 ? ? ? 
PRD_002519 H74  H74  H 0 1 N N N 46.993 101.076 172.829 -8.382  8.450   0.105  BIF 9  H13  polymer 1 1 192 ? ? ? 
PRD_002519 H75  H75  H 0 1 N N N 42.851 106.932 176.652 -0.540  8.233   -0.626 MAA 10 HM1  polymer 1 1 193 ? ? ? 
PRD_002519 H76  H76  H 0 1 N N N 41.291 106.870 175.765 0.645   9.439   -0.068 MAA 10 HM2  polymer 1 1 194 ? ? ? 
PRD_002519 H77  H77  H 0 1 N N N 41.584 108.162 176.977 1.176   8.066   -1.069 MAA 10 HM3  polymer 1 1 195 ? ? ? 
PRD_002519 H78  H78  H 0 1 N N N 39.644 105.685 179.048 2.338   8.471   1.957  MAA 10 HA   polymer 1 1 196 ? ? ? 
PRD_002519 H79  H79  H 0 1 N N N 38.036 107.490 178.574 1.639   5.518   2.273  MAA 10 HB1  polymer 1 1 197 ? ? ? 
PRD_002519 H80  H80  H 0 1 N N N 39.597 108.170 179.146 3.050   6.295   3.029  MAA 10 HB2  polymer 1 1 198 ? ? ? 
PRD_002519 H81  H81  H 0 1 N N N 39.178 108.227 177.400 1.405   6.808   3.477  MAA 10 HB3  polymer 1 1 199 ? ? ? 
PRD_002519 H82  H82  H 0 1 N N N 37.256 106.250 177.241 4.600   6.725   1.776  GLU 11 H    polymer 1 1 200 ? ? ? 
PRD_002519 H83  H83  H 0 1 N N N 37.712 103.880 175.499 4.744   5.700   -0.936 GLU 11 HA   polymer 1 1 201 ? ? ? 
PRD_002519 H84  H84  H 0 1 N N N 35.560 104.209 176.900 6.232   7.403   -1.883 GLU 11 HB2  polymer 1 1 202 ? ? ? 
PRD_002519 H85  H85  H 0 1 N N N 35.134 105.526 175.756 4.717   8.176   -1.358 GLU 11 HB3  polymer 1 1 203 ? ? ? 
PRD_002519 H86  H86  H 0 1 N N N 35.174 103.964 173.862 5.774   8.928   0.720  GLU 11 HG2  polymer 1 1 204 ? ? ? 
PRD_002519 H87  H87  H 0 1 N N N 35.767 102.639 174.920 7.272   8.060   0.306  GLU 11 HG3  polymer 1 1 205 ? ? ? 
PRD_002519 H88  H88  H 0 1 N N N 32.567 101.628 175.265 7.896   11.496  -0.815 GLU 11 HE2  polymer 1 1 206 ? ? ? 
PRD_002519 H89  H89  H 0 1 N N N 38.635 104.332 173.423 7.101   4.930   -1.449 ALA 12 H    polymer 1 1 207 ? ? ? 
PRD_002519 H90  H90  H 0 1 N N N 37.500 106.704 172.086 9.317   5.184   0.093  ALA 12 HA   polymer 1 1 208 ? ? ? 
PRD_002519 H91  H91  H 0 1 N N N 39.678 107.604 171.340 7.191   3.652   1.613  ALA 12 HB1  polymer 1 1 209 ? ? ? 
PRD_002519 H92  H92  H 0 1 N N N 39.476 107.695 173.123 8.914   3.294   1.876  ALA 12 HB2  polymer 1 1 210 ? ? ? 
PRD_002519 H93  H93  H 0 1 N N N 40.524 106.427 172.401 8.285   4.927   2.199  ALA 12 HB3  polymer 1 1 211 ? ? ? 
PRD_002519 H94  H94  H 0 1 N N N 37.576 103.849 168.701 10.345  1.648   -2.402 PRO 13 HA   polymer 1 1 212 ? ? ? 
PRD_002519 H95  H95  H 0 1 N N N 37.828 105.514 166.491 12.552  0.710   -0.781 PRO 13 HB2  polymer 1 1 213 ? ? ? 
PRD_002519 H96  H96  H 0 1 N N N 36.308 105.408 167.443 12.617  1.654   -2.296 PRO 13 HB3  polymer 1 1 214 ? ? ? 
PRD_002519 H97  H97  H 0 1 N N N 38.594 107.462 167.719 13.278  2.590   0.312  PRO 13 HG2  polymer 1 1 215 ? ? ? 
PRD_002519 H98  H98  H 0 1 N N N 36.833 107.775 167.558 13.054  3.594   -1.152 PRO 13 HG3  polymer 1 1 216 ? ? ? 
PRD_002519 H99  H99  H 0 1 N N N 36.374 107.019 169.816 11.247  4.486   -0.041 PRO 13 HD2  polymer 1 1 217 ? ? ? 
PRD_002519 H100 H100 H 0 1 N N N 37.992 107.765 170.042 11.207  3.149   1.138  PRO 13 HD3  polymer 1 1 218 ? ? ? 
PRD_002519 H101 H101 H 0 1 N N N 39.161 102.645 167.557 9.637   -0.594  -2.448 ALA 14 H    polymer 1 1 219 ? ? ? 
PRD_002519 H102 H102 H 0 1 N N N 41.802 104.046 167.266 8.548   -1.517  0.104  ALA 14 HA   polymer 1 1 220 ? ? ? 
PRD_002519 H103 H103 H 0 1 N N N 42.928 101.870 167.749 8.639   -2.624  -2.729 ALA 14 HB2  polymer 1 1 221 ? ? ? 
PRD_002519 H104 H104 H 0 1 N N N 41.989 102.479 169.154 7.231   -2.136  -1.757 ALA 14 HB3  polymer 1 1 222 ? ? ? 
PRD_002519 H105 H105 H 0 1 N N N 43.326 101.983 163.352 11.519  -5.082  0.206  NEH 15 HA2  polymer 1 1 223 ? ? ? 
PRD_002519 H106 H106 H 0 1 N N N 41.984 100.861 163.762 12.009  -3.867  1.411  NEH 15 HA3  polymer 1 1 224 ? ? ? 
PRD_002519 H107 H107 H 0 1 N N N 41.366 102.341 161.854 10.385  -4.814  3.027  NEH 15 HB1  polymer 1 1 225 ? ? ? 
PRD_002519 H108 H108 H 0 1 N N N 40.327 102.667 163.282 9.895   -6.029  1.823  NEH 15 HB2  polymer 1 1 226 ? ? ? 
PRD_002519 H109 H109 H 0 1 N N N 41.668 103.789 162.872 11.545  -6.051  2.488  NEH 15 HB3  polymer 1 1 227 ? ? ? 
PRD_002519 H110 H110 H 0 1 N N N 43.215 102.517 165.616 9.210   -3.705  1.072  NEH 15 HN1  polymer 1 1 228 ? ? ? 
# 
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_002519 C1   O1   DOUB N N 1   
PRD_002519 C1   C2   SING N N 2   
PRD_002519 C2   S1   SING N N 3   
PRD_002519 C2   H1   SING N N 4   
PRD_002519 C2   H2   SING N N 5   
PRD_002519 N1   C3   SING N N 6   
PRD_002519 N1   H3   SING N N 7   
PRD_002519 C3   C4   SING N N 8   
PRD_002519 C3   C5   SING N N 9   
PRD_002519 C3   H4   SING N N 10  
PRD_002519 C4   O2   DOUB N N 11  
PRD_002519 C5   C6   SING N N 12  
PRD_002519 C5   H5   SING N N 13  
PRD_002519 C5   H6   SING N N 14  
PRD_002519 C6   C7   DOUB Y N 15  
PRD_002519 C6   C8   SING Y N 16  
PRD_002519 C7   C9   SING Y N 17  
PRD_002519 C7   H7   SING N N 18  
PRD_002519 C8   C10  DOUB Y N 19  
PRD_002519 C8   H8   SING N N 20  
PRD_002519 C9   C11  DOUB Y N 21  
PRD_002519 C9   H9   SING N N 22  
PRD_002519 C10  C11  SING Y N 23  
PRD_002519 C10  H10  SING N N 24  
PRD_002519 C11  H11  SING N N 25  
PRD_002519 N2   C12  SING N N 26  
PRD_002519 N2   H12  SING N N 27  
PRD_002519 C12  C13  SING N N 28  
PRD_002519 C12  C14  SING N N 29  
PRD_002519 C12  H13  SING N N 30  
PRD_002519 C13  O3   DOUB N N 31  
PRD_002519 C14  C15  SING N N 32  
PRD_002519 C14  C16  SING N N 33  
PRD_002519 C14  H14  SING N N 34  
PRD_002519 C15  H15  SING N N 35  
PRD_002519 C15  H16  SING N N 36  
PRD_002519 C15  H17  SING N N 37  
PRD_002519 C16  H18  SING N N 38  
PRD_002519 C16  H19  SING N N 39  
PRD_002519 C16  H20  SING N N 40  
PRD_002519 N3   C17  SING N N 41  
PRD_002519 N3   C21  SING N N 42  
PRD_002519 C17  C18  SING N N 43  
PRD_002519 C17  C19  SING N N 44  
PRD_002519 C17  H21  SING N N 45  
PRD_002519 C18  O4   DOUB N N 46  
PRD_002519 C19  C20  SING N N 47  
PRD_002519 C19  H22  SING N N 48  
PRD_002519 C19  H23  SING N N 49  
PRD_002519 C20  C21  SING N N 50  
PRD_002519 C20  H24  SING N N 51  
PRD_002519 C20  H25  SING N N 52  
PRD_002519 C21  H26  SING N N 53  
PRD_002519 C21  H27  SING N N 54  
PRD_002519 N4   C22  SING N N 55  
PRD_002519 N4   H28  SING N N 56  
PRD_002519 C22  C23  SING N N 57  
PRD_002519 C22  C24  SING N N 58  
PRD_002519 C22  H29  SING N N 59  
PRD_002519 C23  O5   DOUB N N 60  
PRD_002519 C24  O6   SING N N 61  
PRD_002519 C24  C25  SING N N 62  
PRD_002519 C24  H30  SING N N 63  
PRD_002519 O6   H31  SING N N 64  
PRD_002519 C25  H32  SING N N 65  
PRD_002519 C25  H33  SING N N 66  
PRD_002519 C25  H34  SING N N 67  
PRD_002519 N5   C26  SING N N 68  
PRD_002519 N5   H35  SING N N 69  
PRD_002519 C26  C27  SING N N 70  
PRD_002519 C26  C28  SING N N 71  
PRD_002519 C26  H36  SING N N 72  
PRD_002519 C27  O7   DOUB N N 73  
PRD_002519 C28  O8   SING N N 74  
PRD_002519 C28  C29  SING N N 75  
PRD_002519 C28  H37  SING N N 76  
PRD_002519 O8   H38  SING N N 77  
PRD_002519 C29  H39  SING N N 78  
PRD_002519 C29  H40  SING N N 79  
PRD_002519 C29  H41  SING N N 80  
PRD_002519 N6   C30  SING N N 81  
PRD_002519 N6   H42  SING N N 82  
PRD_002519 C30  C31  SING N N 83  
PRD_002519 C30  C32  SING N N 84  
PRD_002519 C30  H43  SING N N 85  
PRD_002519 C31  O9   DOUB N N 86  
PRD_002519 C32  C33  SING N N 87  
PRD_002519 C32  H44  SING N N 88  
PRD_002519 C32  H45  SING N N 89  
PRD_002519 C33  C34  DOUB Y N 90  
PRD_002519 C33  C38  SING Y N 91  
PRD_002519 C34  C35  SING Y N 92  
PRD_002519 C34  H46  SING N N 93  
PRD_002519 C35  C36  DOUB Y N 94  
PRD_002519 C35  H47  SING N N 95  
PRD_002519 C36  C37  SING Y N 96  
PRD_002519 C36  C43  SING Y N 97  
PRD_002519 C37  C38  DOUB Y N 98  
PRD_002519 C37  H48  SING N N 99  
PRD_002519 C38  H49  SING N N 100 
PRD_002519 C39  C40  DOUB Y N 101 
PRD_002519 C39  C44  SING Y N 102 
PRD_002519 C39  H50  SING N N 103 
PRD_002519 C40  C41  SING Y N 104 
PRD_002519 C40  H51  SING N N 105 
PRD_002519 C41  C42  DOUB Y N 106 
PRD_002519 C41  H52  SING N N 107 
PRD_002519 C42  C43  SING Y N 108 
PRD_002519 C42  H53  SING N N 109 
PRD_002519 C43  C44  DOUB Y N 110 
PRD_002519 C44  H54  SING N N 111 
PRD_002519 N7   C45  SING N N 112 
PRD_002519 N7   C46  SING N N 113 
PRD_002519 C45  H55  SING N N 114 
PRD_002519 C45  H56  SING N N 115 
PRD_002519 C45  H57  SING N N 116 
PRD_002519 C46  C47  SING N N 117 
PRD_002519 C46  C48  SING N N 118 
PRD_002519 C46  H58  SING N N 119 
PRD_002519 C47  H59  SING N N 120 
PRD_002519 C47  H60  SING N N 121 
PRD_002519 C47  H61  SING N N 122 
PRD_002519 C48  O10  DOUB N N 123 
PRD_002519 N8   C49  SING N N 124 
PRD_002519 N8   H62  SING N N 125 
PRD_002519 C49  C50  SING N N 126 
PRD_002519 C49  C51  SING N N 127 
PRD_002519 C49  H63  SING N N 128 
PRD_002519 C50  O11  DOUB N N 129 
PRD_002519 C51  C52  SING N N 130 
PRD_002519 C51  H64  SING N N 131 
PRD_002519 C51  H65  SING N N 132 
PRD_002519 C52  C53  DOUB Y N 133 
PRD_002519 C52  C57  SING Y N 134 
PRD_002519 C53  C54  SING Y N 135 
PRD_002519 C53  H66  SING N N 136 
PRD_002519 C54  C55  DOUB Y N 137 
PRD_002519 C54  H67  SING N N 138 
PRD_002519 C55  C56  SING Y N 139 
PRD_002519 C55  C62  SING Y N 140 
PRD_002519 C56  C57  DOUB Y N 141 
PRD_002519 C56  H68  SING N N 142 
PRD_002519 C57  H69  SING N N 143 
PRD_002519 C58  C59  DOUB Y N 144 
PRD_002519 C58  C63  SING Y N 145 
PRD_002519 C58  H70  SING N N 146 
PRD_002519 C59  C60  SING Y N 147 
PRD_002519 C59  H71  SING N N 148 
PRD_002519 C60  C61  DOUB Y N 149 
PRD_002519 C60  H72  SING N N 150 
PRD_002519 C61  C62  SING Y N 151 
PRD_002519 C61  H73  SING N N 152 
PRD_002519 C62  C63  DOUB Y N 153 
PRD_002519 C63  H74  SING N N 154 
PRD_002519 N9   C64  SING N N 155 
PRD_002519 N9   C65  SING N N 156 
PRD_002519 C64  H75  SING N N 157 
PRD_002519 C64  H76  SING N N 158 
PRD_002519 C64  H77  SING N N 159 
PRD_002519 C65  C66  SING N N 160 
PRD_002519 C65  C67  SING N N 161 
PRD_002519 C65  H78  SING N N 162 
PRD_002519 C66  H79  SING N N 163 
PRD_002519 C66  H80  SING N N 164 
PRD_002519 C66  H81  SING N N 165 
PRD_002519 C67  O12  DOUB N N 166 
PRD_002519 N10  C68  SING N N 167 
PRD_002519 N10  H82  SING N N 168 
PRD_002519 C68  C69  SING N N 169 
PRD_002519 C68  C70  SING N N 170 
PRD_002519 C68  H83  SING N N 171 
PRD_002519 C69  O13  DOUB N N 172 
PRD_002519 C70  C71  SING N N 173 
PRD_002519 C70  H84  SING N N 174 
PRD_002519 C70  H85  SING N N 175 
PRD_002519 C71  C72  SING N N 176 
PRD_002519 C71  H86  SING N N 177 
PRD_002519 C71  H87  SING N N 178 
PRD_002519 C72  O14  DOUB N N 179 
PRD_002519 C72  O15  SING N N 180 
PRD_002519 O15  H88  SING N N 181 
PRD_002519 N11  C73  SING N N 182 
PRD_002519 N11  H89  SING N N 183 
PRD_002519 C73  C74  SING N N 184 
PRD_002519 C73  C75  SING N N 185 
PRD_002519 C73  H90  SING N N 186 
PRD_002519 C74  O16  DOUB N N 187 
PRD_002519 C75  H91  SING N N 188 
PRD_002519 C75  H92  SING N N 189 
PRD_002519 C75  H93  SING N N 190 
PRD_002519 N12  C76  SING N N 191 
PRD_002519 N12  C80  SING N N 192 
PRD_002519 C76  C77  SING N N 193 
PRD_002519 C76  C78  SING N N 194 
PRD_002519 C76  H94  SING N N 195 
PRD_002519 C77  O17  DOUB N N 196 
PRD_002519 C78  C79  SING N N 197 
PRD_002519 C78  H95  SING N N 198 
PRD_002519 C78  H96  SING N N 199 
PRD_002519 C79  C80  SING N N 200 
PRD_002519 C79  H97  SING N N 201 
PRD_002519 C79  H98  SING N N 202 
PRD_002519 C80  H99  SING N N 203 
PRD_002519 C80  H100 SING N N 204 
PRD_002519 N13  C81  SING N N 205 
PRD_002519 N13  H101 SING N N 206 
PRD_002519 C81  C82  SING N N 207 
PRD_002519 C81  C83  SING N N 208 
PRD_002519 C81  H102 SING N N 209 
PRD_002519 C82  O18  DOUB N N 210 
PRD_002519 C83  H103 SING N N 211 
PRD_002519 C83  H104 SING N N 212 
PRD_002519 N14  C84  SING N N 213 
PRD_002519 C84  C85  SING N N 214 
PRD_002519 C84  H105 SING N N 215 
PRD_002519 C84  H106 SING N N 216 
PRD_002519 C85  H107 SING N N 217 
PRD_002519 C85  H108 SING N N 218 
PRD_002519 C85  H109 SING N N 219 
PRD_002519 H110 N14  SING N N 220 
PRD_002519 C1   N1   SING N N 221 
PRD_002519 S1   C83  SING N N 222 
PRD_002519 C4   N2   SING N N 223 
PRD_002519 C13  N3   SING N N 224 
PRD_002519 C18  N4   SING N N 225 
PRD_002519 C23  N5   SING N N 226 
PRD_002519 C27  N6   SING N N 227 
PRD_002519 C31  N7   SING N N 228 
PRD_002519 C48  N8   SING N N 229 
PRD_002519 C50  N9   SING N N 230 
PRD_002519 C67  N10  SING N N 231 
PRD_002519 C69  N11  SING N N 232 
PRD_002519 C74  N12  SING N N 233 
PRD_002519 C77  N13  SING N N 234 
PRD_002519 C82  N14  SING N N 235 
# 
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_002519 SMILES           ACDLabs              12.01 "O=C1N2CCCC2C(=O)NC(CSCC(=O)NC(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(O)C)C(=O)NC(C(O)C)C(=O)NC(Cc2ccc(cc2)c2ccccc2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(cc2)c2ccccc2)C(=O)N(C)C(C)C(=O)NC(CCC(O)=O)C(=O)NC1C)C(=O)NCC"                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_002519 InChI            InChI                1.06  "InChI=1S/C85H110N14O18S/c1-11-86-75(107)65-46-118-47-68(102)88-62(43-54-23-15-12-16-24-54)77(109)93-70(48(2)3)85(117)99-42-22-30-67(99)79(111)94-72(53(8)101)81(113)95-71(52(7)100)80(112)91-64(45-56-33-37-60(38-34-56)58-27-19-14-20-28-58)84(116)97(10)51(6)74(106)90-63(44-55-31-35-59(36-32-55)57-25-17-13-18-26-57)83(115)96(9)50(5)73(105)89-61(39-40-69(103)104)76(108)87-49(4)82(114)98-41-21-29-66(98)78(110)92-65/h12-20,23-28,31-38,48-53,61-67,70-72,100-101H,11,21-22,29-30,39-47H2,1-10H3,(H,86,107)(H,87,108)(H,88,102)(H,89,105)(H,90,106)(H,91,112)(H,92,110)(H,93,109)(H,94,111)(H,95,113)(H,103,104)/t49-,50-,51-,52+,53+,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1" 
PRD_002519 InChIKey         InChI                1.06  KKTRCZWTWYYSCY-YMQACAQUSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_002519 SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc4ccc(cc4)c5ccccc5)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc6ccc(cc6)c7ccccc7)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N8CCC[C@H]8C(=O)N1"                                                                                                                                                                                                                                                                                                                                                                                              
PRD_002519 SMILES           CACTVS               3.385 "CCNC(=O)[CH]1CSCC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](C(C)C)C(=O)N3CCC[CH]3C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc4ccc(cc4)c5ccccc5)C(=O)N(C)[CH](C)C(=O)N[CH](Cc6ccc(cc6)c7ccccc7)C(=O)N(C)[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C)C(=O)N8CCC[CH]8C(=O)N1"                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_002519 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)[C@@H]1CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C)CCC(=O)O)C)C)Cc4ccc(cc4)c5ccccc5)C)C)Cc6ccc(cc6)c7ccccc7)[C@@H](C)O)[C@@H](C)O)C(C)C)Cc8ccccc8"                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_002519 SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)C1CSCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C)CCC(=O)O)C)C)Cc4ccc(cc4)c5ccccc5)C)C)Cc6ccc(cc6)c7ccccc7)C(C)O)C(C)O)C(C)C)Cc8ccccc8"                                                                                                                                                                                                                                                                                                                                                                                                                                                                       
# 
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_002519 "SYSTEMATIC NAME" ACDLabs              12.01 
;3-[(4R,6R,9S,12R,15R,18R,21R,24R,27R,29aR,33R,35S,38S,44S,46aS)-38-benzyl-15,21-bis[([1,1'-biphenyl]-4-yl)methyl]-44-(ethylcarbamoyl)-24,27-bis[(1R)-1-hydroxyethyl]-6,12,13,18,19-pentamethyl-5,8,11,14,17,20,23,26,29,34,37,40,46-tridecaoxo-35-(propan-2-yl)tetratetracontahydro-5H-dipyrrolo[2,1-f:2',1'-g_1_][1,4,7,10,13,16,19,22,25,28,31,34,37,40]thiatridecaazacyclodotetracontin-9-yl]propanoic acid
;
PRD_002519 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(3~{S},6~{S},12~{R},15~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S},42~{S},45~{S})-12-(ethylcarbamoyl)-21,27,28,33,34-pentamethyl-39,42-bis[(1~{R})-1-oxidanylethyl]-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecakis(oxidanylidene)-6-(phenylmethyl)-30,36-bis[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,4,7,13,19,22,25,28,31,34,37,40,43-tridecazatricyclo[43.3.0.0^{15,19}]octatetracontan-24-yl]propanoic acid" 
# 
