data_PRDCC_001159
# 
_chem_comp.id                                    PRD_001159 
_chem_comp.name                                  PL-74 
_chem_comp.formula                               "C46 H74 N10 O13 P S" 
_chem_comp.formula_weight                        1038.178 
_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_001159 C1  C1  C 0 1 N N N 41.138 9.093  23.908 6.393   3.471  0.421  ACE 1  C    polymer     1 1 1   ? ? ? 
PRD_001159 O1  O1  O 0 1 N N N 40.735 8.364  23.000 6.156   2.696  1.324  ACE 1  O    polymer     1 1 2   ? ? ? 
PRD_001159 C2  C2  C 0 1 N N N 41.241 10.592 23.711 7.699   3.382  -0.325 ACE 1  CH3  polymer     1 1 3   ? ? ? 
PRD_001159 N1  N1  N 0 1 N N N 41.495 8.605  25.110 5.485   4.408  0.083  PRO 2  N    polymer     1 1 4   ? ? ? 
PRD_001159 C3  C3  C 0 1 N N S 41.465 7.185  25.491 4.138   4.542  0.655  PRO 2  CA   polymer     1 1 5   ? ? ? 
PRD_001159 C4  C4  C 0 1 N N N 40.073 6.547  25.599 3.349   3.281  0.411  PRO 2  C    polymer     1 1 6   ? ? ? 
PRD_001159 O2  O2  O 0 1 N N N 39.890 5.381  25.241 3.791   2.422  -0.322 PRO 2  O    polymer     1 1 7   ? ? ? 
PRD_001159 C5  C5  C 0 1 N N N 42.202 7.175  26.826 3.456   5.732  -0.053 PRO 2  CB   polymer     1 1 8   ? ? ? 
PRD_001159 C6  C6  C 0 1 N N N 41.856 8.512  27.403 4.250   5.848  -1.381 PRO 2  CG   polymer     1 1 9   ? ? ? 
PRD_001159 C7  C7  C 0 1 N N N 42.028 9.427  26.210 5.682   5.472  -0.919 PRO 2  CD   polymer     1 1 10  ? ? ? 
PRD_001159 N2  N2  N 0 1 N N N 39.109 7.299  26.125 2.153   3.108  1.008  LEU 3  N    polymer     1 1 11  ? ? ? 
PRD_001159 C8  C8  C 0 1 N N S 37.733 6.819  26.271 1.437   1.839  0.858  LEU 3  CA   polymer     1 1 12  ? ? ? 
PRD_001159 C9  C9  C 0 1 N N N 36.867 7.671  25.357 -0.033  2.060  1.107  LEU 3  C    polymer     1 1 13  ? ? ? 
PRD_001159 O3  O3  O 0 1 N N N 37.062 8.881  25.265 -0.400  3.003  1.775  LEU 3  O    polymer     1 1 14  ? ? ? 
PRD_001159 C10 C10 C 0 1 N N N 37.255 6.971  27.714 1.978   0.826  1.869  LEU 3  CB   polymer     1 1 15  ? ? ? 
PRD_001159 C11 C11 C 0 1 N N N 38.003 6.164  28.776 1.246   -0.506 1.697  LEU 3  CG   polymer     1 1 16  ? ? ? 
PRD_001159 C12 C12 C 0 1 N N N 37.493 6.548  30.158 1.628   -1.130 0.353  LEU 3  CD1  polymer     1 1 17  ? ? ? 
PRD_001159 C13 C13 C 0 1 N N N 37.802 4.674  28.522 1.641   -1.455 2.830  LEU 3  CD2  polymer     1 1 18  ? ? ? 
PRD_001159 N3  N3  N 0 1 N N N 35.906 7.047  24.691 -0.940  1.209  0.586  HIS 4  N    polymer     1 1 19  ? ? ? 
PRD_001159 C14 C14 C 0 1 N N S 35.056 7.778  23.764 -2.371  1.487  0.730  HIS 4  CA   polymer     1 1 20  ? ? ? 
PRD_001159 C15 C15 C 0 1 N N N 33.742 7.058  23.498 -3.144  0.196  0.647  HIS 4  C    polymer     1 1 21  ? ? ? 
PRD_001159 O4  O4  O 0 1 N N N 33.564 5.898  23.873 -2.557  -0.853 0.485  HIS 4  O    polymer     1 1 22  ? ? ? 
PRD_001159 C16 C16 C 0 1 N N N 35.808 7.946  22.448 -2.824  2.424  -0.392 HIS 4  CB   polymer     1 1 23  ? ? ? 
PRD_001159 C17 C17 C 0 1 Y N N 36.351 6.658  21.917 -2.142  3.759  -0.237 HIS 4  CG   polymer     1 1 24  ? ? ? 
PRD_001159 N4  N4  N 1 1 Y N N 35.540 5.605  21.554 -1.013  4.143  -0.851 HIS 4  ND1  polymer     1 1 25  ? ? ? 
PRD_001159 C18 C18 C 0 1 Y N N 37.624 6.220  21.766 -2.562  4.777  0.538  HIS 4  CD2  polymer     1 1 26  ? ? ? 
PRD_001159 C19 C19 C 0 1 Y N N 36.287 4.574  21.204 -0.715  5.359  -0.482 HIS 4  CE1  polymer     1 1 27  ? ? ? 
PRD_001159 N5  N5  N 0 1 Y N N 37.556 4.920  21.324 -1.656  5.792  0.385  HIS 4  NE2  polymer     1 1 28  ? ? ? 
PRD_001159 N6  N6  N 0 1 N N N 32.828 7.756  22.835 -4.487  0.206  0.754  SER 5  N    polymer     1 1 29  ? ? ? 
PRD_001159 C20 C20 C 0 1 N N S 31.538 7.183  22.493 -5.238  -1.049 0.675  SER 5  CA   polymer     1 1 30  ? ? ? 
PRD_001159 C21 C21 C 0 1 N N N 31.729 6.188  21.346 -6.644  -0.765 0.211  SER 5  C    polymer     1 1 31  ? ? ? 
PRD_001159 O5  O5  O 0 1 N N N 32.855 5.905  20.936 -6.984  0.374  -0.030 SER 5  O    polymer     1 1 32  ? ? ? 
PRD_001159 C22 C22 C 0 1 N N N 30.563 8.292  22.080 -5.280  -1.707 2.055  SER 5  CB   polymer     1 1 33  ? ? ? 
PRD_001159 O6  O6  O 0 1 N N N 31.078 9.067  21.007 -6.021  -0.880 2.955  SER 5  OG   polymer     1 1 34  ? ? ? 
PRD_001159 N7  N7  N 0 1 N N N 30.624 5.646  20.814 -7.522  -1.777 0.063  TPO 6  N    polymer     1 1 35  ? ? ? 
PRD_001159 C23 C23 C 0 1 N N S 30.716 4.491  19.925 -8.888  -1.501 -0.388 TPO 6  CA   polymer     1 1 36  ? ? ? 
PRD_001159 C24 C24 C 0 1 N N R 29.312 3.907  19.593 -8.919  -1.445 -1.917 TPO 6  CB   polymer     1 1 37  ? ? ? 
PRD_001159 C25 C25 C 0 1 N N N 29.415 2.706  18.676 -8.401  -2.767 -2.486 TPO 6  CG2  polymer     1 1 38  ? ? ? 
PRD_001159 O7  O7  O 0 1 N N N 28.805 3.538  20.899 -10.261 -1.230 -2.359 TPO 6  OG1  polymer     1 1 39  ? ? ? 
PRD_001159 P1  P1  P 0 1 N N N 27.532 4.271  21.560 -10.702 0.049  -3.233 TPO 6  P    polymer     1 1 40  ? ? ? 
PRD_001159 O8  O8  O 0 1 N N N 26.353 4.298  20.681 -9.860  0.129  -4.448 TPO 6  O1P  polymer     1 1 41  ? ? ? 
PRD_001159 O9  O9  O 0 1 N N N 28.034 5.657  21.910 -12.247 -0.100 -3.659 TPO 6  O2P  polymer     1 1 42  ? ? ? 
PRD_001159 O10 O10 O 0 1 N N N 27.328 3.499  22.838 -10.513 1.387  -2.359 TPO 6  O3P  polymer     1 1 43  ? ? ? 
PRD_001159 C26 C26 C 0 1 N N N 31.394 4.936  18.595 -9.807  -2.594 0.093  TPO 6  C    polymer     1 1 44  ? ? ? 
PRD_001159 O11 O11 O 0 1 N N N 31.056 5.947  18.034 -9.344  -3.622 0.539  TPO 6  O    polymer     1 1 45  ? ? ? 
PRD_001159 N8  N8  N 0 1 N N N 32.355 4.148  18.123 -11.143 -2.429 0.029  MET 7  N    polymer     1 1 46  ? ? ? 
PRD_001159 C27 C27 C 0 1 N N S 33.092 4.518  16.912 -12.035 -3.445 0.592  MET 7  CA   polymer     1 1 47  ? ? ? 
PRD_001159 C28 C28 C 0 1 N N N 32.316 4.159  15.655 -12.265 -4.532 -0.426 MET 7  C    polymer     1 1 48  ? ? ? 
PRD_001159 O12 O12 O 0 1 N N N 31.496 3.243  15.665 -11.736 -4.464 -1.515 MET 7  O    polymer     1 1 49  ? ? ? 
PRD_001159 C29 C29 C 0 1 N N N 34.450 3.814  16.876 -13.373 -2.801 0.962  MET 7  CB   polymer     1 1 50  ? ? ? 
PRD_001159 C30 C30 C 0 1 N N N 35.345 4.152  18.043 -13.156 -1.785 2.085  MET 7  CG   polymer     1 1 51  ? ? ? 
PRD_001159 S1  S1  S 0 1 N N N 37.027 3.556  17.825 -14.742 -1.021 2.524  MET 7  SD   polymer     1 1 52  ? ? ? 
PRD_001159 C31 C31 C 0 1 N N N 37.794 5.033  17.202 -14.287 0.133  3.847  MET 7  CE   polymer     1 1 53  ? ? ? 
PRD_001159 N9  N9  N 0 1 N N N 32.573 4.870  14.557 -13.059 -5.579 -0.126 NH2 8  N    polymer     1 1 54  ? ? ? 
PRD_001159 C32 C32 C 0 1 Y N N 47.636 17.890 21.408 19.190  -4.027 -0.469 5PV 9  C1   non-polymer 2 2 55  ? ? ? 
PRD_001159 C33 C33 C 0 1 Y N N 47.282 18.524 20.069 19.071  -5.301 -0.991 5PV 9  C2   non-polymer 2 2 56  ? ? ? 
PRD_001159 C34 C34 C 0 1 Y N N 48.336 19.517 19.600 19.833  -6.333 -0.476 5PV 9  C3   non-polymer 2 2 57  ? ? ? 
PRD_001159 C35 C35 C 0 1 Y N N 48.558 20.599 20.632 20.715  -6.091 0.561  5PV 9  C4   non-polymer 2 2 58  ? ? ? 
PRD_001159 C36 C36 C 0 1 Y N N 48.942 19.987 21.962 20.835  -4.816 1.082  5PV 9  C5   non-polymer 2 2 59  ? ? ? 
PRD_001159 C37 C37 C 0 1 Y N N 47.889 18.991 22.430 20.072  -3.784 0.568  5PV 9  C6   non-polymer 2 2 60  ? ? ? 
PRD_001159 C38 C38 C 0 1 N N N 46.561 16.910 21.882 18.364  -2.901 -1.034 5PV 9  C7   non-polymer 2 2 61  ? ? ? 
PRD_001159 C39 C39 C 0 1 N N N 45.598 16.412 20.811 17.038  -2.810 -0.276 5PV 9  C8   non-polymer 2 2 62  ? ? ? 
PRD_001159 C40 C40 C 0 1 N N N 46.267 15.748 19.629 16.199  -1.666 -0.851 5PV 9  C9   non-polymer 2 2 63  ? ? ? 
PRD_001159 C41 C41 C 0 1 N N N 45.267 15.109 18.674 14.873  -1.576 -0.093 5PV 9  C10  non-polymer 2 2 64  ? ? ? 
PRD_001159 C42 C42 C 0 1 N N N 44.529 13.944 19.291 14.047  -0.450 -0.658 5PV 9  C11  non-polymer 2 2 65  ? ? ? 
PRD_001159 O13 O13 O 0 1 N N N 45.138 13.016 19.810 14.477  0.215  -1.577 5PV 9  O2   non-polymer 2 2 66  ? ? ? 
PRD_001159 C43 C43 C 0 1 N N N 42.352 12.825 19.491 12.028  0.914  -0.693 LYT 10 C1   non-polymer 3 3 67  ? ? ? 
PRD_001159 N10 N10 N 0 1 N N N 43.204 13.986 19.231 12.831  -0.181 -0.143 LYT 10 N    non-polymer 3 3 68  ? ? ? 
PRD_001159 C44 C44 C 0 1 N N N 41.324 13.086 20.583 10.702  1.004  0.065  LYT 10 C2   non-polymer 3 3 69  ? ? ? 
PRD_001159 C45 C45 C 0 1 N N N 41.684 12.651 21.999 9.863   2.148  -0.509 LYT 10 C3   non-polymer 3 3 70  ? ? ? 
PRD_001159 C46 C46 C 0 1 N N N 41.620 11.140 22.195 8.537   2.238  0.249  LYT 10 C4   non-polymer 3 3 71  ? ? ? 
PRD_001159 H1  H1  H 0 1 N N N 40.269 11.028 23.985 7.502   3.193  -1.381 ACE 1  H2   polymer     1 1 72  ? ? ? 
PRD_001159 H2  H2  H 0 1 N N N 42.016 10.962 24.398 8.243   4.320  -0.219 ACE 1  H3   polymer     1 1 73  ? ? ? 
PRD_001159 H3  H3  H 0 1 N N N 42.054 6.605  24.765 4.207   4.735  1.725  PRO 2  HA   polymer     1 1 74  ? ? ? 
PRD_001159 H4  H4  H 0 1 N N N 41.843 6.360  27.471 2.406   5.515  -0.249 PRO 2  HB2  polymer     1 1 75  ? ? ? 
PRD_001159 H5  H5  H 0 1 N N N 43.288 7.075  26.679 3.559   6.642  0.538  PRO 2  HB3  polymer     1 1 76  ? ? ? 
PRD_001159 H6  H6  H 0 1 N N N 40.821 8.531  27.774 3.876   5.141  -2.122 PRO 2  HG2  polymer     1 1 77  ? ? ? 
PRD_001159 H7  H7  H 0 1 N N N 42.543 8.785  28.218 4.220   6.867  -1.766 PRO 2  HG3  polymer     1 1 78  ? ? ? 
PRD_001159 H8  H8  H 0 1 N N N 43.087 9.674  26.046 6.175   6.332  -0.466 PRO 2  HD2  polymer     1 1 79  ? ? ? 
PRD_001159 H9  H9  H 0 1 N N N 41.449 10.355 26.332 6.266   5.098  -1.760 PRO 2  HD3  polymer     1 1 80  ? ? ? 
PRD_001159 H10 H10 H 0 1 N N N 39.332 8.224  26.431 1.767   3.824  1.536  LEU 3  H    polymer     1 1 81  ? ? ? 
PRD_001159 H11 H11 H 0 1 N N N 37.661 5.764  25.969 1.581   1.457  -0.152 LEU 3  HA   polymer     1 1 82  ? ? ? 
PRD_001159 H12 H12 H 0 1 N N N 37.340 8.034  27.983 3.045   0.679  1.699  LEU 3  HB2  polymer     1 1 83  ? ? ? 
PRD_001159 H13 H13 H 0 1 N N N 36.198 6.668  27.748 1.819   1.201  2.880  LEU 3  HB3  polymer     1 1 84  ? ? ? 
PRD_001159 H14 H14 H 0 1 N N N 39.076 6.397  28.712 0.170   -0.336 1.725  LEU 3  HG   polymer     1 1 85  ? ? ? 
PRD_001159 H15 H15 H 0 0 N N N 38.031 5.968  30.922 2.694   -1.358 0.349  LEU 3  HD11 polymer     1 1 86  ? ? ? 
PRD_001159 H16 H16 H 0 0 N N N 37.663 7.622  30.326 1.059   -2.047 0.203  LEU 3  HD12 polymer     1 1 87  ? ? ? 
PRD_001159 H17 H17 H 0 0 N N N 36.416 6.332  30.224 1.404   -0.427 -0.450 LEU 3  HD13 polymer     1 1 88  ? ? ? 
PRD_001159 H18 H18 H 0 0 N N N 38.341 4.095  29.287 1.369   -1.011 3.788  LEU 3  HD21 polymer     1 1 89  ? ? ? 
PRD_001159 H19 H19 H 0 0 N N N 36.729 4.435  28.570 1.120   -2.405 2.708  LEU 3  HD22 polymer     1 1 90  ? ? ? 
PRD_001159 H20 H20 H 0 0 N N N 38.191 4.416  27.526 2.717   -1.626 2.802  LEU 3  HD23 polymer     1 1 91  ? ? ? 
PRD_001159 H21 H21 H 0 1 N N N 35.764 6.066  24.827 -0.645  0.414  0.117  HIS 4  H    polymer     1 1 92  ? ? ? 
PRD_001159 H22 H22 H 0 1 N N N 34.835 8.775  24.173 -2.555  1.959  1.694  HIS 4  HA   polymer     1 1 93  ? ? ? 
PRD_001159 H23 H23 H 0 1 N N N 35.119 8.370  21.702 -2.560  1.991  -1.356 HIS 4  HB2  polymer     1 1 94  ? ? ? 
PRD_001159 H24 H24 H 0 1 N N N 36.646 8.640  22.609 -3.904  2.560  -0.338 HIS 4  HB3  polymer     1 1 95  ? ? ? 
PRD_001159 H25 H25 H 0 1 N N N 34.540 5.619  21.555 -0.499  3.603  -1.472 HIS 4  HD1  polymer     1 1 96  ? ? ? 
PRD_001159 H26 H26 H 0 1 N N N 38.524 6.786  21.957 -3.444  4.791  1.161  HIS 4  HD2  polymer     1 1 97  ? ? ? 
PRD_001159 H27 H27 H 0 1 N N N 35.922 3.612  20.876 0.141   5.926  -0.817 HIS 4  HE1  polymer     1 1 98  ? ? ? 
PRD_001159 H28 H28 H 0 1 N N N 38.340 4.332  21.126 -1.685  6.660  0.816  HIS 4  HE2  polymer     1 1 99  ? ? ? 
PRD_001159 H29 H29 H 0 1 N N N 33.032 8.697  22.565 -4.957  1.045  0.884  SER 5  H    polymer     1 1 100 ? ? ? 
PRD_001159 H30 H30 H 0 1 N N N 31.123 6.650  23.361 -4.751  -1.720 -0.033 SER 5  HA   polymer     1 1 101 ? ? ? 
PRD_001159 H31 H31 H 0 1 N N N 29.613 7.834  21.766 -5.761  -2.682 1.979  SER 5  HB2  polymer     1 1 102 ? ? ? 
PRD_001159 H32 H32 H 0 1 N N N 30.385 8.951  22.943 -4.264  -1.832 2.429  SER 5  HB3  polymer     1 1 103 ? ? ? 
PRD_001159 H33 H33 H 0 1 N N N 30.452 9.743  20.775 -6.089  -1.236 3.851  SER 5  HG   polymer     1 1 104 ? ? ? 
PRD_001159 H34 H34 H 0 1 N N N 29.729 6.036  21.028 -7.249  -2.688 0.255  TPO 6  H    polymer     1 1 105 ? ? ? 
PRD_001159 H35 H35 H 0 1 N N N 31.328 3.703  20.389 -9.218  -0.544 0.017  TPO 6  HA   polymer     1 1 106 ? ? ? 
PRD_001159 H36 H36 H 0 1 N N N 28.688 4.686  19.130 -8.287  -0.627 -2.264 TPO 6  HB   polymer     1 1 107 ? ? ? 
PRD_001159 H37 H37 H 0 0 N N N 28.407 2.320  18.462 -8.982  -3.592 -2.075 TPO 6  HG21 polymer     1 1 108 ? ? ? 
PRD_001159 H38 H38 H 0 0 N N N 29.900 3.004  17.735 -8.500  -2.759 -3.572 TPO 6  HG22 polymer     1 1 109 ? ? ? 
PRD_001159 H39 H39 H 0 0 N N N 30.012 1.922  19.164 -7.352  -2.892 -2.217 TPO 6  HG23 polymer     1 1 110 ? ? ? 
PRD_001159 H40 H40 H 0 0 N N N 27.485 6.309  21.490 -12.582 0.636  -4.190 TPO 6  HOP2 polymer     1 1 111 ? ? ? 
PRD_001159 H41 H41 H 0 0 N N N 26.445 3.150  22.860 -11.036 1.403  -1.546 TPO 6  HOP3 polymer     1 1 112 ? ? ? 
PRD_001159 H42 H42 H 0 1 N N N 32.577 3.296  18.598 -11.514 -1.637 -0.391 MET 7  H    polymer     1 1 113 ? ? ? 
PRD_001159 H43 H43 H 0 1 N N N 33.266 5.604  16.914 -11.579 -3.874 1.485  MET 7  HA   polymer     1 1 114 ? ? ? 
PRD_001159 H44 H44 H 0 1 N N N 34.277 2.728  16.875 -13.786 -2.296 0.089  MET 7  HB2  polymer     1 1 115 ? ? ? 
PRD_001159 H45 H45 H 0 1 N N N 34.966 4.104  15.949 -14.066 -3.572 1.298  MET 7  HB3  polymer     1 1 116 ? ? ? 
PRD_001159 H46 H46 H 0 1 N N N 35.372 5.245  18.160 -12.742 -2.290 2.958  MET 7  HG2  polymer     1 1 117 ? ? ? 
PRD_001159 H47 H47 H 0 1 N N N 34.925 3.696  18.952 -12.462 -1.014 1.749  MET 7  HG3  polymer     1 1 118 ? ? ? 
PRD_001159 H48 H48 H 0 1 N N N 38.860 4.840  17.009 -13.565 0.855  3.467  MET 7  HE1  polymer     1 1 119 ? ? ? 
PRD_001159 H49 H49 H 0 1 N N N 37.301 5.336  16.267 -15.178 0.657  4.194  MET 7  HE2  polymer     1 1 120 ? ? ? 
PRD_001159 H50 H50 H 0 1 N N N 37.696 5.838  17.945 -13.845 -0.421 4.676  MET 7  HE3  polymer     1 1 121 ? ? ? 
PRD_001159 H51 H51 H 0 1 N N N 32.092 4.665  13.705 -13.482 -5.633 0.745  NH2 8  HN1  polymer     1 1 122 ? ? ? 
PRD_001159 H52 H52 H 0 1 N N N 33.247 5.608  14.586 -13.207 -6.279 -0.782 NH2 8  HN2  polymer     1 1 123 ? ? ? 
PRD_001159 H53 H53 H 0 1 N N N 46.384 18.295 19.515 18.382  -5.491 -1.801 5PV 9  H2   non-polymer 2 2 124 ? ? ? 
PRD_001159 H54 H54 H 0 1 N N N 48.856 19.457 18.655 19.739  -7.329 -0.883 5PV 9  H3   non-polymer 2 2 125 ? ? ? 
PRD_001159 H55 H55 H 0 1 N N N 48.457 21.658 20.447 21.309  -6.897 0.964  5PV 9  H4   non-polymer 2 2 126 ? ? ? 
PRD_001159 H56 H56 H 0 1 N N N 49.843 20.225 22.507 21.523  -4.627 1.893  5PV 9  H5   non-polymer 2 2 127 ? ? ? 
PRD_001159 H57 H57 H 0 1 N N N 47.379 19.058 23.380 20.165  -2.789 0.976  5PV 9  H6   non-polymer 2 2 128 ? ? ? 
PRD_001159 H58 H58 H 0 1 N N N 47.069 16.034 22.313 18.908  -1.962 -0.928 5PV 9  H71  non-polymer 2 2 129 ? ? ? 
PRD_001159 H59 H59 H 0 1 N N N 45.969 17.410 22.662 18.167  -3.089 -2.090 5PV 9  H72  non-polymer 2 2 130 ? ? ? 
PRD_001159 H60 H60 H 0 1 N N N 44.916 15.684 21.274 16.494  -3.749 -0.383 5PV 9  H81  non-polymer 2 2 131 ? ? ? 
PRD_001159 H61 H61 H 0 1 N N N 45.020 17.272 20.441 17.235  -2.622 0.779  5PV 9  H82  non-polymer 2 2 132 ? ? ? 
PRD_001159 H62 H62 H 0 1 N N N 46.845 16.506 19.079 16.743  -0.728 -0.744 5PV 9  H91  non-polymer 2 2 133 ? ? ? 
PRD_001159 H63 H63 H 0 1 N N N 46.947 14.968 20.001 16.002  -1.855 -1.906 5PV 9  H92  non-polymer 2 2 134 ? ? ? 
PRD_001159 H64 H64 H 0 0 N N N 44.532 15.871 18.373 14.329  -2.515 -0.199 5PV 9  H101 non-polymer 2 2 135 ? ? ? 
PRD_001159 H65 H65 H 0 0 N N N 45.809 14.751 17.786 15.070  -1.388 0.963  5PV 9  H102 non-polymer 2 2 136 ? ? ? 
PRD_001159 H66 H66 H 0 1 N N N 41.822 12.562 18.564 12.572  1.852  -0.586 LYT 10 H11  non-polymer 3 3 137 ? ? ? 
PRD_001159 H67 H67 H 0 1 N N N 42.989 11.983 19.800 11.831  0.725  -1.748 LYT 10 H12  non-polymer 3 3 138 ? ? ? 
PRD_001159 H68 H68 H 0 1 N N N 42.766 14.854 18.997 12.488  -0.713 0.592  LYT 10 HN2  non-polymer 3 3 139 ? ? ? 
PRD_001159 H69 H69 H 0 1 N N N 41.136 14.169 20.608 10.158  0.065  -0.041 LYT 10 H21  non-polymer 3 3 140 ? ? ? 
PRD_001159 H70 H70 H 0 1 N N N 40.400 12.560 20.300 10.899  1.192  1.121  LYT 10 H22  non-polymer 3 3 141 ? ? ? 
PRD_001159 H71 H71 H 0 1 N N N 42.707 12.990 22.220 10.407  3.086  -0.403 LYT 10 H31  non-polymer 3 3 142 ? ? ? 
PRD_001159 H72 H72 H 0 1 N N N 40.981 13.125 22.700 9.666   1.959  -1.564 LYT 10 H32  non-polymer 3 3 143 ? ? ? 
PRD_001159 H73 H73 H 0 1 N N N 40.862 10.748 21.501 8.734   2.426  1.304  LYT 10 H42  non-polymer 3 3 144 ? ? ? 
PRD_001159 H74 H74 H 0 1 N N N 42.606 10.729 21.931 7.993   1.299  0.143  LYT 10 H43  non-polymer 3 3 145 ? ? ? 
# 
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_001159 C1  O1  DOUB N N 1   
PRD_001159 C1  C2  SING N N 2   
PRD_001159 C2  H1  SING N N 3   
PRD_001159 C2  H2  SING N N 4   
PRD_001159 N1  C3  SING N N 5   
PRD_001159 N1  C7  SING N N 6   
PRD_001159 C3  C4  SING N N 7   
PRD_001159 C3  C5  SING N N 8   
PRD_001159 C3  H3  SING N N 9   
PRD_001159 C4  O2  DOUB N N 10  
PRD_001159 C5  C6  SING N N 11  
PRD_001159 C5  H4  SING N N 12  
PRD_001159 C5  H5  SING N N 13  
PRD_001159 C6  C7  SING N N 14  
PRD_001159 C6  H6  SING N N 15  
PRD_001159 C6  H7  SING N N 16  
PRD_001159 C7  H8  SING N N 17  
PRD_001159 C7  H9  SING N N 18  
PRD_001159 N2  C8  SING N N 19  
PRD_001159 N2  H10 SING N N 20  
PRD_001159 C8  C9  SING N N 21  
PRD_001159 C8  C10 SING N N 22  
PRD_001159 C8  H11 SING N N 23  
PRD_001159 C9  O3  DOUB N N 24  
PRD_001159 C10 C11 SING N N 25  
PRD_001159 C10 H12 SING N N 26  
PRD_001159 C10 H13 SING N N 27  
PRD_001159 C11 C12 SING N N 28  
PRD_001159 C11 C13 SING N N 29  
PRD_001159 C11 H14 SING N N 30  
PRD_001159 C12 H15 SING N N 31  
PRD_001159 C12 H16 SING N N 32  
PRD_001159 C12 H17 SING N N 33  
PRD_001159 C13 H18 SING N N 34  
PRD_001159 C13 H19 SING N N 35  
PRD_001159 C13 H20 SING N N 36  
PRD_001159 N3  C14 SING N N 37  
PRD_001159 N3  H21 SING N N 38  
PRD_001159 C14 C15 SING N N 39  
PRD_001159 C14 C16 SING N N 40  
PRD_001159 C14 H22 SING N N 41  
PRD_001159 C15 O4  DOUB N N 42  
PRD_001159 C16 C17 SING N N 43  
PRD_001159 C16 H23 SING N N 44  
PRD_001159 C16 H24 SING N N 45  
PRD_001159 C17 N4  SING Y N 46  
PRD_001159 C17 C18 DOUB Y N 47  
PRD_001159 N4  C19 DOUB Y N 48  
PRD_001159 N4  H25 SING N N 49  
PRD_001159 C18 N5  SING Y N 50  
PRD_001159 C18 H26 SING N N 51  
PRD_001159 C19 N5  SING Y N 52  
PRD_001159 C19 H27 SING N N 53  
PRD_001159 N5  H28 SING N N 54  
PRD_001159 N6  C20 SING N N 55  
PRD_001159 N6  H29 SING N N 56  
PRD_001159 C20 C21 SING N N 57  
PRD_001159 C20 C22 SING N N 58  
PRD_001159 C20 H30 SING N N 59  
PRD_001159 C21 O5  DOUB N N 60  
PRD_001159 C22 O6  SING N N 61  
PRD_001159 C22 H31 SING N N 62  
PRD_001159 C22 H32 SING N N 63  
PRD_001159 O6  H33 SING N N 64  
PRD_001159 N7  C23 SING N N 65  
PRD_001159 N7  H34 SING N N 66  
PRD_001159 C23 C24 SING N N 67  
PRD_001159 C23 C26 SING N N 68  
PRD_001159 C23 H35 SING N N 69  
PRD_001159 C24 C25 SING N N 70  
PRD_001159 C24 O7  SING N N 71  
PRD_001159 C24 H36 SING N N 72  
PRD_001159 C25 H37 SING N N 73  
PRD_001159 C25 H38 SING N N 74  
PRD_001159 C25 H39 SING N N 75  
PRD_001159 O7  P1  SING N N 76  
PRD_001159 P1  O8  DOUB N N 77  
PRD_001159 P1  O9  SING N N 78  
PRD_001159 P1  O10 SING N N 79  
PRD_001159 O9  H40 SING N N 80  
PRD_001159 O10 H41 SING N N 81  
PRD_001159 C26 O11 DOUB N N 82  
PRD_001159 N8  C27 SING N N 83  
PRD_001159 N8  H42 SING N N 84  
PRD_001159 C27 C28 SING N N 85  
PRD_001159 C27 C29 SING N N 86  
PRD_001159 C27 H43 SING N N 87  
PRD_001159 C28 O12 DOUB N N 88  
PRD_001159 C29 C30 SING N N 89  
PRD_001159 C29 H44 SING N N 90  
PRD_001159 C29 H45 SING N N 91  
PRD_001159 C30 S1  SING N N 92  
PRD_001159 C30 H46 SING N N 93  
PRD_001159 C30 H47 SING N N 94  
PRD_001159 S1  C31 SING N N 95  
PRD_001159 C31 H48 SING N N 96  
PRD_001159 C31 H49 SING N N 97  
PRD_001159 C31 H50 SING N N 98  
PRD_001159 N9  H51 SING N N 99  
PRD_001159 N9  H52 SING N N 100 
PRD_001159 C32 C33 DOUB Y N 101 
PRD_001159 C32 C37 SING Y N 102 
PRD_001159 C32 C38 SING N N 103 
PRD_001159 C33 C34 SING Y N 104 
PRD_001159 C33 H53 SING N N 105 
PRD_001159 C34 C35 DOUB Y N 106 
PRD_001159 C34 H54 SING N N 107 
PRD_001159 C35 C36 SING Y N 108 
PRD_001159 C35 H55 SING N N 109 
PRD_001159 C36 C37 DOUB Y N 110 
PRD_001159 C36 H56 SING N N 111 
PRD_001159 C37 H57 SING N N 112 
PRD_001159 C38 C39 SING N N 113 
PRD_001159 C38 H58 SING N N 114 
PRD_001159 C38 H59 SING N N 115 
PRD_001159 C39 C40 SING N N 116 
PRD_001159 C39 H60 SING N N 117 
PRD_001159 C39 H61 SING N N 118 
PRD_001159 C40 C41 SING N N 119 
PRD_001159 C40 H62 SING N N 120 
PRD_001159 C40 H63 SING N N 121 
PRD_001159 C41 C42 SING N N 122 
PRD_001159 C41 H64 SING N N 123 
PRD_001159 C41 H65 SING N N 124 
PRD_001159 C42 O13 DOUB N N 125 
PRD_001159 C43 N10 SING N N 126 
PRD_001159 C43 C44 SING N N 127 
PRD_001159 C43 H66 SING N N 128 
PRD_001159 C43 H67 SING N N 129 
PRD_001159 N10 H68 SING N N 130 
PRD_001159 C44 C45 SING N N 131 
PRD_001159 C44 H69 SING N N 132 
PRD_001159 C44 H70 SING N N 133 
PRD_001159 C45 C46 SING N N 134 
PRD_001159 C45 H71 SING N N 135 
PRD_001159 C45 H72 SING N N 136 
PRD_001159 C46 H73 SING N N 137 
PRD_001159 C46 H74 SING N N 138 
PRD_001159 C1  N1  SING N N 139 
PRD_001159 C4  N2  SING N N 140 
PRD_001159 C9  N3  SING N N 141 
PRD_001159 C15 N6  SING N N 142 
PRD_001159 C21 N7  SING N N 143 
PRD_001159 C26 N8  SING N N 144 
PRD_001159 C28 N9  SING N N 145 
PRD_001159 C2  C46 SING N N 146 
PRD_001159 C42 N10 SING N N 147 
# 
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_001159 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)C(OP(=O)(O)O)C)CO)Cc1[nH+]cnc1)CC(C)C)C3N(C(=O)CCCCCNC(=O)CCCCc2ccccc2)CCC3"                                                                                                                                                                                                                                                                                                         
PRD_001159 InChI            InChI                1.03  "InChI=1S/C46H73N10O13PS/c1-29(2)24-34(53-45(64)37-17-13-22-56(37)39(59)19-9-6-12-21-49-38(58)18-11-10-16-31-14-7-5-8-15-31)42(61)52-35(25-32-26-48-28-50-32)43(62)54-36(27-57)44(63)55-40(30(3)69-70(66,67)68)46(65)51-33(41(47)60)20-23-71-4/h5,7-8,14-15,26,28-30,33-37,40,57H,6,9-13,16-25,27H2,1-4H3,(H2,47,60)(H,48,50)(H,49,58)(H,51,65)(H,52,61)(H,53,64)(H,54,62)(H,55,63)(H2,66,67,68)/p+1/t30-,33+,34+,35+,36+,37?,40-/m1/s1" 
PRD_001159 InChIKey         InChI                1.03  KSZPMZKJSPZPQM-RCYAYBIGSA-O                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_001159 SMILES_CANONICAL CACTVS               3.385 "CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3)[C@@H](C)O[P](O)(O)=O)C(N)=O"                                                                                                                                                                                                                                                                       
PRD_001159 SMILES           CACTVS               3.385 "CSCC[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3)[CH](C)O[P](O)(O)=O)C(N)=O"                                                                                                                                                                                                                                                                                 
PRD_001159 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3)OP(=O)(O)O"                                                                                                                                                                                                                                                                         
PRD_001159 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(CCSC)C(=O)N)NC(=O)C2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3"                                                                                                                                                                                                                                                                                                        
# 
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_001159 "SYSTEMATIC NAME" ACDLabs              12.01 "1-{6-[(5-phenylpentanoyl)amino]hexanoyl}-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-methioninamide"                                                                                                                                                                                          
PRD_001159 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S)-4-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-[6-(5-phenylpentanoylamino)hexanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate" 
# 
