data_PRDCC_002426
# 
_chem_comp.id                                    PRD_002426 
_chem_comp.name                                  Corramycin 
_chem_comp.formula                               "C51 H81 N11 O21" 
_chem_comp.formula_weight                        1184.250 
_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_002426 C1  C1  C 0 1 N N R -8.128  2.462   -13.577 8.340   7.536  -1.229 OGU 1  C1   polymer 1 1 1   ? ? ? 
PRD_002426 C2  C2  C 0 1 N N N -7.944  1.191   -14.396 7.776   6.267  -0.643 OGU 1  C    polymer 1 1 2   ? ? ? 
PRD_002426 C3  C3  C 0 1 N N S -6.749  2.982   -13.195 8.757   7.286  -2.680 OGU 1  C2   polymer 1 1 3   ? ? ? 
PRD_002426 C4  C4  C 0 1 N N N -6.053  1.976   -12.276 9.213   8.602  -3.313 OGU 1  C4   polymer 1 1 4   ? ? ? 
PRD_002426 O1  O1  O 0 1 N N N -8.719  3.398   -14.425 7.346   8.562  -1.189 OGU 1  O1   polymer 1 1 5   ? ? ? 
PRD_002426 O2  O2  O 0 1 N N N -8.022  0.091   -13.942 6.609   6.217  -0.315 OGU 1  O    polymer 1 1 6   ? ? ? 
PRD_002426 O3  O3  O 0 1 N N N -6.864  4.216   -12.540 7.646   6.765  -3.412 OGU 1  O2   polymer 1 1 7   ? ? ? 
PRD_002426 C5  C5  C 0 1 N N R -7.448  0.244   -16.637 8.019   3.955  0.086  OGC 2  CA   polymer 1 1 8   ? ? ? 
PRD_002426 C6  C6  C 0 1 N N N -8.310  0.336   -17.885 8.837   2.779  -0.382 OGC 2  C    polymer 1 1 9   ? ? ? 
PRD_002426 C7  C7  C 0 1 N N S -6.000  0.224   -17.138 8.067   4.034  1.614  OGC 2  CB   polymer 1 1 10  ? ? ? 
PRD_002426 C8  C8  C 0 1 Y N N -4.951  0.334   -16.026 7.250   5.210  2.082  OGC 2  CG   polymer 1 1 11  ? ? ? 
PRD_002426 C9  C9  C 0 1 Y N N -4.061  1.379   -15.830 5.921   5.228  2.302  OGC 2  CD2  polymer 1 1 12  ? ? ? 
PRD_002426 C10 C10 C 0 1 Y N N -3.686  -0.099  -14.328 6.654   7.208  2.750  OGC 2  CE1  polymer 1 1 13  ? ? ? 
PRD_002426 C11 C11 C 0 1 N N N -5.337  -1.844  -14.872 9.107   6.917  2.283  OGC 2  C78  polymer 1 1 14  ? ? ? 
PRD_002426 N1  N1  N 0 1 N N N -7.656  1.400   -15.789 8.568   5.188  -0.483 OGC 2  N    polymer 1 1 15  ? ? ? 
PRD_002426 N2  N2  N 0 1 Y N N -3.305  1.089   -14.779 5.585   6.461  2.709  OGC 2  NE2  polymer 1 1 16  ? ? ? 
PRD_002426 N3  N3  N 0 1 Y N N -4.677  -0.565  -15.076 7.716   6.464  2.371  OGC 2  ND1  polymer 1 1 17  ? ? ? 
PRD_002426 O4  O4  O 0 1 N N N -8.619  1.380   -18.380 9.784   2.953  -1.119 OGC 2  O    polymer 1 1 18  ? ? ? 
PRD_002426 O5  O5  O 0 1 N N N -5.783  -0.965  -17.862 7.532   2.831  2.170  OGC 2  O79  polymer 1 1 19  ? ? ? 
PRD_002426 C12 C12 C 0 1 N N N -9.471  -1.110  -19.667 9.309   0.389  -0.437 OIB 3  CA   polymer 1 1 20  ? ? ? 
PRD_002426 C13 C13 C 0 1 N N S -8.681  -2.107  -20.526 8.737   -0.899 0.159  OIB 3  CG   polymer 1 1 21  ? ? ? 
PRD_002426 C14 C14 C 0 1 N N N -9.866  -4.100  -20.186 7.540   -1.136 2.222  OIB 3  CH3  polymer 1 1 22  ? ? ? 
PRD_002426 C15 C15 C 0 1 N N R -7.207  -1.682  -20.653 9.566   -2.093 -0.317 OIB 3  CB   polymer 1 1 23  ? ? ? 
PRD_002426 C16 C16 C 0 1 N N S -6.446  -2.509  -21.706 8.915   -3.391 0.165  OIB 3  CE   polymer 1 1 24  ? ? ? 
PRD_002426 C17 C17 C 0 1 N N N -6.526  -4.014  -21.436 7.515   -3.485 -0.385 OIB 3  C    polymer 1 1 25  ? ? ? 
PRD_002426 N4  N4  N 0 1 N N N -8.702  -0.920  -18.440 8.515   1.533  0.019  OIB 3  N    polymer 1 1 26  ? ? ? 
PRD_002426 O6  O6  O 0 1 N N N -8.724  -3.362  -19.874 8.781   -0.825 1.585  OIB 3  OG   polymer 1 1 27  ? ? ? 
PRD_002426 O7  O7  O 0 1 N N N -7.100  -0.312  -21.010 9.627   -2.093 -1.745 OIB 3  OB   polymer 1 1 28  ? ? ? 
PRD_002426 O8  O8  O 0 1 N N N -7.022  -2.307  -22.969 9.682   -4.507 -0.291 OIB 3  OA   polymer 1 1 29  ? ? ? 
PRD_002426 O9  O9  O 0 1 N N N -7.199  -4.729  -22.112 7.219   -2.885 -1.396 OIB 3  O    polymer 1 1 30  ? ? ? 
PRD_002426 C18 C18 C 0 1 N N N -4.903  -3.755  -19.498 6.916   -4.874 1.526  MEA 4  C1   polymer 1 1 31  ? ? ? 
PRD_002426 N5  N5  N 0 1 N N N -5.768  -4.571  -20.338 6.592   -4.236 0.248  MEA 4  N    polymer 1 1 32  ? ? ? 
PRD_002426 C19 C19 C 0 1 N N S -5.885  -6.012  -20.095 5.264   -4.416 -0.344 MEA 4  CA   polymer 1 1 33  ? ? ? 
PRD_002426 C20 C20 C 0 1 N N N -6.228  -6.227  -18.624 4.217   -3.887 0.602  MEA 4  C    polymer 1 1 34  ? ? ? 
PRD_002426 O10 O10 O 0 1 N N N -5.692  -7.041  -17.916 4.548   -3.408 1.666  MEA 4  O    polymer 1 1 35  ? ? ? 
PRD_002426 C21 C21 C 0 1 N N N -4.640  -6.781  -20.500 5.016   -5.904 -0.599 MEA 4  CB   polymer 1 1 36  ? ? ? 
PRD_002426 C22 C22 C 0 1 Y N N -4.981  -8.230  -20.789 5.986   -6.404 -1.639 MEA 4  CG   polymer 1 1 37  ? ? ? 
PRD_002426 C23 C23 C 0 1 Y N N -5.589  -8.558  -21.989 7.212   -6.911 -1.252 MEA 4  CD1  polymer 1 1 38  ? ? ? 
PRD_002426 C24 C24 C 0 1 Y N N -5.898  -9.880  -22.290 8.102   -7.370 -2.205 MEA 4  CE1  polymer 1 1 39  ? ? ? 
PRD_002426 C25 C25 C 0 1 Y N N -5.608  -10.876 -21.364 7.766   -7.321 -3.545 MEA 4  CZ   polymer 1 1 40  ? ? ? 
PRD_002426 C26 C26 C 0 1 Y N N -5.002  -10.541 -20.166 6.539   -6.814 -3.932 MEA 4  CE2  polymer 1 1 41  ? ? ? 
PRD_002426 C27 C27 C 0 1 Y N N -4.686  -9.228  -19.866 5.647   -6.360 -2.978 MEA 4  CD2  polymer 1 1 42  ? ? ? 
PRD_002426 N6  N6  N 0 1 N N N -7.279  -5.392  -18.119 2.913   -3.947 0.266  GLY 5  N    polymer 1 1 43  ? ? ? 
PRD_002426 C28 C28 C 0 1 N N N -7.662  -5.529  -16.736 1.895   -3.433 1.186  GLY 5  CA   polymer 1 1 44  ? ? ? 
PRD_002426 C29 C29 C 0 1 N N N -8.304  -4.264  -16.214 0.529   -3.618 0.578  GLY 5  C    polymer 1 1 45  ? ? ? 
PRD_002426 O11 O11 O 0 1 N N N -7.982  -3.203  -16.659 0.416   -4.128 -0.516 GLY 5  O    polymer 1 1 46  ? ? ? 
PRD_002426 N7  N7  N 0 1 N N N -9.321  -4.414  -15.206 -0.568  -3.216 1.250  HVA 6  N    polymer 1 1 47  ? ? ? 
PRD_002426 C30 C30 C 0 1 N N S -9.983  -3.236  -14.670 -1.896  -3.395 0.658  HVA 6  CA   polymer 1 1 48  ? ? ? 
PRD_002426 C31 C31 C 0 1 N N N -11.399 -3.151  -15.212 -2.405  -4.805 0.965  HVA 6  CB   polymer 1 1 49  ? ? ? 
PRD_002426 C32 C32 C 0 1 N N N -11.369 -2.830  -16.685 -1.435  -5.835 0.382  HVA 6  CG1  polymer 1 1 50  ? ? ? 
PRD_002426 C33 C33 C 0 1 N N N -12.129 -2.034  -14.489 -2.500  -4.995 2.480  HVA 6  CG2  polymer 1 1 51  ? ? ? 
PRD_002426 O12 O12 O 0 1 N N N -12.116 -4.355  -15.047 -3.697  -4.983 0.381  HVA 6  OG3  polymer 1 1 52  ? ? ? 
PRD_002426 C34 C34 C 0 1 N N N -9.924  -3.337  -13.156 -2.847  -2.381 1.240  HVA 6  C    polymer 1 1 53  ? ? ? 
PRD_002426 O13 O13 O 0 1 N N N -10.104 -4.376  -12.584 -2.594  -1.853 2.303  HVA 6  O    polymer 1 1 54  ? ? ? 
PRD_002426 N8  N8  N 0 1 N N N -9.595  -2.116  -12.453 -3.977  -2.060 0.580  SER 7  N    polymer 1 1 55  ? ? ? 
PRD_002426 C35 C35 C 0 1 N N S -9.523  -2.120  -11.012 -4.952  -1.154 1.194  SER 7  CA   polymer 1 1 56  ? ? ? 
PRD_002426 C36 C36 C 0 1 N N N -10.934 -1.775  -10.530 -6.317  -1.419 0.614  SER 7  C    polymer 1 1 57  ? ? ? 
PRD_002426 O14 O14 O 0 1 N N N -11.503 -0.864  -11.026 -6.462  -2.279 -0.228 SER 7  O    polymer 1 1 58  ? ? ? 
PRD_002426 C37 C37 C 0 1 N N N -8.501  -1.101  -10.547 -4.550  0.295  0.911  SER 7  CB   polymer 1 1 59  ? ? ? 
PRD_002426 O15 O15 O 0 1 N N N -8.714  0.145   -11.153 -4.631  0.547  -0.493 SER 7  OG   polymer 1 1 60  ? ? ? 
PRD_002426 N9  N9  N 0 1 N N N -11.604 -2.555  -9.487  -7.378  -0.699 1.032  HVA 8  N    polymer 1 1 61  ? ? ? 
PRD_002426 C38 C38 C 0 1 N N S -12.941 -2.124  -9.095  -8.705  -0.956 0.469  HVA 8  CA   polymer 1 1 62  ? ? ? 
PRD_002426 C39 C39 C 0 1 N N N -13.673 -3.257  -8.382  -9.369  -2.104 1.231  HVA 8  CB   polymer 1 1 63  ? ? ? 
PRD_002426 C40 C40 C 0 1 N N N -15.039 -2.801  -7.890  -8.504  -3.361 1.116  HVA 8  CG1  polymer 1 1 64  ? ? ? 
PRD_002426 C41 C41 C 0 1 N N N -13.888 -4.396  -9.373  -9.517  -1.720 2.705  HVA 8  CG2  polymer 1 1 65  ? ? ? 
PRD_002426 O16 O16 O 0 1 N N N -12.902 -3.710  -7.308  -10.660 -2.362 0.675  HVA 8  OG3  polymer 1 1 66  ? ? ? 
PRD_002426 C42 C42 C 0 1 N N N -12.659 -0.897  -8.226  -9.552  0.284  0.591  HVA 8  C    polymer 1 1 67  ? ? ? 
PRD_002426 O17 O17 O 0 1 N N N -12.739 -0.958  -7.047  -9.260  1.140  1.400  HVA 8  O    polymer 1 1 68  ? ? ? 
PRD_002426 N10 N10 N 0 1 N N N -12.242 0.320   -8.929  -10.633 0.443  -0.197 LEU 9  N    polymer 1 1 69  ? ? ? 
PRD_002426 C43 C43 C 0 1 N N S -11.886 1.610   -8.337  -11.512 1.600  -0.012 LEU 9  CA   polymer 1 1 70  ? ? ? 
PRD_002426 C44 C44 C 0 1 N N N -12.623 1.857   -7.022  -12.891 1.271  -0.521 LEU 9  C    polymer 1 1 71  ? ? ? 
PRD_002426 O18 O18 O 0 1 N N N -12.020 1.819   -6.005  -13.118 0.177  -0.994 LEU 9  O    polymer 1 1 72  ? ? ? 
PRD_002426 C45 C45 C 0 1 N N N -12.167 2.699   -9.363  -10.953 2.795  -0.788 LEU 9  CB   polymer 1 1 73  ? ? ? 
PRD_002426 C46 C46 C 0 1 N N N -11.293 2.533   -10.594 -9.607  3.208  -0.188 LEU 9  CG   polymer 1 1 74  ? ? ? 
PRD_002426 C47 C47 C 0 1 N N N -12.100 2.548   -11.880 -8.990  4.320  -1.039 LEU 9  CD1  polymer 1 1 75  ? ? ? 
PRD_002426 C48 C48 C 0 1 N N N -10.178 3.565   -10.632 -9.819  3.716  1.240  LEU 9  CD2  polymer 1 1 76  ? ? ? 
PRD_002426 N11 N11 N 0 1 N N N -14.053 2.115   -6.998  -13.873 2.192  -0.453 SER 10 N    polymer 1 1 77  ? ? ? 
PRD_002426 C49 C49 C 0 1 N N S -14.698 2.323   -5.714  -15.214 1.872  -0.949 SER 10 CA   polymer 1 1 78  ? ? ? 
PRD_002426 C50 C50 C 0 1 N N N -15.690 1.186   -5.492  -15.275 2.128  -2.433 SER 10 C    polymer 1 1 79  ? ? ? 
PRD_002426 O19 O19 O 0 1 N N N -16.730 1.379   -4.811  -14.299 2.536  -3.016 SER 10 O    polymer 1 1 80  ? ? ? 
PRD_002426 C51 C51 C 0 1 N N N -15.427 3.670   -5.678  -16.244 2.750  -0.237 SER 10 CB   polymer 1 1 81  ? ? ? 
PRD_002426 O20 O20 O 0 1 N N N -15.401 4.236   -6.964  -16.028 4.119  -0.589 SER 10 OG   polymer 1 1 82  ? ? ? 
PRD_002426 O21 O21 O 0 1 N Y N -15.466 0.052   -5.994  -16.414 1.902  -3.106 SER 10 OXT  polymer 1 1 83  ? ? ? 
PRD_002426 H1  H1  H 0 1 N N N -8.731  2.262   -12.679 9.209   7.849  -0.650 OGU 1  H1   polymer 1 1 84  ? ? ? 
PRD_002426 H2  H2  H 0 1 N N N -6.149  3.091   -14.111 9.576   6.568  -2.704 OGU 1  H2   polymer 1 1 85  ? ? ? 
PRD_002426 H3  H3  H 0 1 N N N -5.057  2.355   -12.004 10.061  8.999  -2.755 OGU 1  H3   polymer 1 1 86  ? ? ? 
PRD_002426 H4  H4  H 0 1 N N N -6.654  1.835   -11.366 9.510   8.424  -4.347 OGU 1  H4   polymer 1 1 87  ? ? ? 
PRD_002426 H5  H5  H 0 1 N N N -5.948  1.013   -12.799 8.393   9.320  -3.289 OGU 1  H5   polymer 1 1 88  ? ? ? 
PRD_002426 H6  H6  H 0 1 N N N -8.854  4.212   -13.954 6.543   8.351  -1.685 OGU 1  H6   polymer 1 1 89  ? ? ? 
PRD_002426 H7  H7  H 0 1 N N N -5.999  4.533   -12.306 6.878   7.353  -3.433 OGU 1  H7   polymer 1 1 90  ? ? ? 
PRD_002426 H8  H8  H 0 1 N N N -7.668  -0.688  -16.096 6.986   3.833  -0.239 OGC 2  HA   polymer 1 1 91  ? ? ? 
PRD_002426 H9  H9  H 0 1 N N N -5.868  1.087   -17.808 9.100   4.156  1.939  OGC 2  HB2  polymer 1 1 92  ? ? ? 
PRD_002426 H10 H10 H 0 1 N N N -3.994  2.274   -16.430 5.245   4.396  2.173  OGC 2  HD2  polymer 1 1 93  ? ? ? 
PRD_002426 H11 H11 H 0 1 N N N -3.254  -0.610  -13.480 6.686   8.247  3.043  OGC 2  HE1  polymer 1 1 94  ? ? ? 
PRD_002426 H12 H12 H 0 1 N N N -4.887  -2.357  -14.009 9.298   7.311  1.284  OGC 2  H6   polymer 1 1 95  ? ? ? 
PRD_002426 H13 H13 H 0 1 N N N -6.408  -1.678  -14.681 9.282   7.698  3.022  OGC 2  H7   polymer 1 1 96  ? ? ? 
PRD_002426 H14 H14 H 0 1 N N N -5.218  -2.467  -15.771 9.775   6.077  2.475  OGC 2  H8   polymer 1 1 97  ? ? ? 
PRD_002426 H15 H15 H 0 1 N N N -7.600  2.325   -16.165 9.501   5.229  -0.746 OGC 2  H    polymer 1 1 98  ? ? ? 
PRD_002426 H16 H16 H 0 1 N N N -4.886  -0.985  -18.177 6.614   2.657  1.921  OGC 2  H12  polymer 1 1 99  ? ? ? 
PRD_002426 H17 H17 H 0 1 N N N -9.581  -0.154  -20.199 10.342  0.512  -0.111 OIB 3  HA1  polymer 1 1 100 ? ? ? 
PRD_002426 H18 H18 H 0 1 N N N -10.467 -1.516  -19.432 9.275   0.333  -1.525 OIB 3  HA2  polymer 1 1 101 ? ? ? 
PRD_002426 H19 H19 H 0 1 N N N -9.132  -2.164  -21.527 7.704   -1.021 -0.167 OIB 3  HG   polymer 1 1 102 ? ? ? 
PRD_002426 H20 H20 H 0 1 N N N -6.722  -1.846  -19.680 10.575  -2.020 0.090  OIB 3  HB   polymer 1 1 103 ? ? ? 
PRD_002426 H21 H21 H 0 1 N N N -7.564  0.219   -20.372 8.766   -2.000 -2.175 OIB 3  HOB  polymer 1 1 104 ? ? ? 
PRD_002426 H22 H22 H 0 1 N N N -7.384  -3.126  -23.288 9.757   -4.566 -1.253 OIB 3  HOE  polymer 1 1 105 ? ? ? 
PRD_002426 H23 H23 H 0 1 N N N -5.390  -2.201  -21.705 8.878   -3.396 1.255  OIB 3  HE1  polymer 1 1 106 ? ? ? 
PRD_002426 H24 H24 H 0 1 N N N -8.425  -1.743  -17.945 7.757   1.393  0.608  OIB 3  H    polymer 1 1 107 ? ? ? 
PRD_002426 H25 H25 H 0 1 N N N -9.840  -5.061  -19.650 6.753   -0.504 1.812  OIB 3  H5   polymer 1 1 108 ? ? ? 
PRD_002426 H26 H26 H 0 1 N N N -10.761 -3.536  -19.883 7.294   -2.183 2.046  OIB 3  H3   polymer 1 1 109 ? ? ? 
PRD_002426 H27 H27 H 0 1 N N N -9.899  -4.285  -21.269 7.628   -0.959 3.294  OIB 3  H4   polymer 1 1 110 ? ? ? 
PRD_002426 H28 H28 H 0 1 N N N -4.947  -2.708  -19.832 6.657   -4.201 2.343  MEA 4  HC1  polymer 1 1 111 ? ? ? 
PRD_002426 H29 H29 H 0 1 N N N -5.239  -3.820  -18.452 6.351   -5.800 1.624  MEA 4  HC2  polymer 1 1 112 ? ? ? 
PRD_002426 H30 H30 H 0 1 N N N -3.868  -4.120  -19.573 7.983   -5.094 1.562  MEA 4  HC3  polymer 1 1 113 ? ? ? 
PRD_002426 H31 H31 H 0 1 N N N -6.724  -6.397  -20.692 5.209   -3.871 -1.287 MEA 4  HA   polymer 1 1 114 ? ? ? 
PRD_002426 H32 H32 H 0 1 N N N -4.210  -6.323  -21.402 5.158   -6.460 0.327  MEA 4  HB1  polymer 1 1 115 ? ? ? 
PRD_002426 H33 H33 H 0 1 N N N -3.906  -6.738  -19.681 3.996   -6.046 -0.956 MEA 4  HB2  polymer 1 1 116 ? ? ? 
PRD_002426 H34 H34 H 0 1 N N N -5.825  -7.779  -22.699 7.475   -6.949 -0.205 MEA 4  HD1  polymer 1 1 117 ? ? ? 
PRD_002426 H35 H35 H 0 1 N N N -6.358  -10.131 -23.234 9.061   -7.765 -1.903 MEA 4  HE1  polymer 1 1 118 ? ? ? 
PRD_002426 H36 H36 H 0 1 N N N -5.854  -11.906 -21.578 8.461   -7.678 -4.290 MEA 4  HZ   polymer 1 1 119 ? ? ? 
PRD_002426 H37 H37 H 0 1 N N N -4.771  -11.318 -19.453 6.276   -6.776 -4.978 MEA 4  HE2  polymer 1 1 120 ? ? ? 
PRD_002426 H38 H38 H 0 1 N N N -4.216  -8.980  -18.926 4.687   -5.968 -3.280 MEA 4  HD2  polymer 1 1 121 ? ? ? 
PRD_002426 H39 H39 H 0 1 N N N -7.735  -4.730  -18.714 2.648   -4.331 -0.584 GLY 5  H    polymer 1 1 122 ? ? ? 
PRD_002426 H40 H40 H 0 1 N N N -8.378  -6.358  -16.643 1.949   -3.978 2.129  GLY 5  HA2  polymer 1 1 123 ? ? ? 
PRD_002426 H41 H41 H 0 1 N N N -6.766  -5.749  -16.136 2.072   -2.373 1.368  GLY 5  HA3  polymer 1 1 124 ? ? ? 
PRD_002426 H42 H42 H 0 1 N N N -9.571  -5.325  -14.876 -0.478  -2.807 2.125  HVA 6  H    polymer 1 1 125 ? ? ? 
PRD_002426 H43 H43 H 0 1 N N N -9.434  -2.336  -14.982 -1.835  -3.258 -0.421 HVA 6  HA   polymer 1 1 126 ? ? ? 
PRD_002426 H44 H44 H 0 0 N N N -12.398 -2.771  -17.069 -0.486  -5.784 0.916  HVA 6  HG11 polymer 1 1 127 ? ? ? 
PRD_002426 H45 H45 H 0 0 N N N -10.863 -1.866  -16.840 -1.859  -6.834 0.489  HVA 6  HG12 polymer 1 1 128 ? ? ? 
PRD_002426 H46 H46 H 0 0 N N N -10.823 -3.621  -17.221 -1.270  -5.621 -0.674 HVA 6  HG13 polymer 1 1 129 ? ? ? 
PRD_002426 H47 H47 H 0 0 N N N -13.157 -1.959  -14.872 -3.191  -4.261 2.895  HVA 6  HG21 polymer 1 1 130 ? ? ? 
PRD_002426 H48 H48 H 0 0 N N N -12.153 -2.249  -13.411 -2.863  -5.999 2.699  HVA 6  HG22 polymer 1 1 131 ? ? ? 
PRD_002426 H49 H49 H 0 0 N N N -11.604 -1.082  -14.661 -1.515  -4.859 2.926  HVA 6  HG23 polymer 1 1 132 ? ? ? 
PRD_002426 H50 H50 H 0 0 N N N -12.992 -4.254  -15.400 -3.712  -4.877 -0.581 HVA 6  HOG3 polymer 1 1 133 ? ? ? 
PRD_002426 H51 H51 H 0 1 N N N -9.419  -1.275  -12.963 -4.145  -2.428 -0.301 SER 7  H    polymer 1 1 134 ? ? ? 
PRD_002426 H52 H52 H 0 1 N N N -9.244  -3.118  -10.641 -4.975  -1.321 2.270  SER 7  HA   polymer 1 1 135 ? ? ? 
PRD_002426 H53 H53 H 0 1 N N N -8.579  -0.987  -9.456  -5.223  0.969  1.441  SER 7  HB2  polymer 1 1 136 ? ? ? 
PRD_002426 H54 H54 H 0 1 N N N -7.494  -1.458  -10.807 -3.527  0.461  1.252  SER 7  HB3  polymer 1 1 137 ? ? ? 
PRD_002426 H55 H55 H 0 1 N N N -8.477  0.095   -12.071 -4.390  1.449  -0.746 SER 7  HG   polymer 1 1 138 ? ? ? 
PRD_002426 H56 H56 H 0 1 N N N -11.164 -3.348  -9.064  -7.262  -0.011 1.706  HVA 8  H    polymer 1 1 139 ? ? ? 
PRD_002426 H57 H57 H 0 1 N N N -13.517 -1.818  -9.980  -8.608  -1.227 -0.583 HVA 8  HA   polymer 1 1 140 ? ? ? 
PRD_002426 H58 H58 H 0 0 N N N -15.543 -3.636  -7.381  -7.553  -3.194 1.622  HVA 8  HG11 polymer 1 1 141 ? ? ? 
PRD_002426 H59 H59 H 0 0 N N N -14.915 -1.964  -7.187  -9.020  -4.201 1.581  HVA 8  HG12 polymer 1 1 142 ? ? ? 
PRD_002426 H60 H60 H 0 0 N N N -15.647 -2.473  -8.746  -8.323  -3.582 0.064  HVA 8  HG13 polymer 1 1 143 ? ? ? 
PRD_002426 H61 H61 H 0 0 N N N -14.416 -5.222  -8.874  -10.133 -0.825 2.787  HVA 8  HG21 polymer 1 1 144 ? ? ? 
PRD_002426 H62 H62 H 0 0 N N N -14.489 -4.036  -10.221 -9.990  -2.538 3.248  HVA 8  HG22 polymer 1 1 145 ? ? ? 
PRD_002426 H63 H63 H 0 0 N N N -12.913 -4.752  -9.739  -8.532  -1.523 3.129  HVA 8  HG23 polymer 1 1 146 ? ? ? 
PRD_002426 H64 H64 H 0 0 N N N -12.563 -2.967  -6.825  -10.643 -2.612 -0.259 HVA 8  HOG3 polymer 1 1 147 ? ? ? 
PRD_002426 H65 H65 H 0 1 N N N -12.196 0.262   -9.927  -10.830 -0.209 -0.888 LEU 9  H    polymer 1 1 148 ? ? ? 
PRD_002426 H66 H66 H 0 1 N N N -10.807 1.614   -8.125  -11.566 1.849  1.048  LEU 9  HA   polymer 1 1 149 ? ? ? 
PRD_002426 H67 H67 H 0 1 N N N -13.224 2.646   -9.663  -10.815 2.517  -1.832 LEU 9  HB2  polymer 1 1 150 ? ? ? 
PRD_002426 H68 H68 H 0 1 N N N -11.965 3.681   -8.909  -11.651 3.629  -0.722 LEU 9  HB3  polymer 1 1 151 ? ? ? 
PRD_002426 H69 H69 H 0 1 N N N -10.816 1.544   -10.522 -8.938  2.348  -0.172 LEU 9  HG   polymer 1 1 152 ? ? ? 
PRD_002426 H70 H70 H 0 0 N N N -11.425 2.425   -12.739 -9.660  5.179  -1.055 LEU 9  HD11 polymer 1 1 153 ? ? ? 
PRD_002426 H71 H71 H 0 0 N N N -12.829 1.724   -11.865 -8.031  4.614  -0.612 LEU 9  HD12 polymer 1 1 154 ? ? ? 
PRD_002426 H72 H72 H 0 0 N N N -12.632 3.507   -11.967 -8.839  3.958  -2.056 LEU 9  HD13 polymer 1 1 155 ? ? ? 
PRD_002426 H73 H73 H 0 0 N N N -9.568  3.414   -11.534 -10.259 2.924  1.845  LEU 9  HD21 polymer 1 1 156 ? ? ? 
PRD_002426 H74 H74 H 0 0 N N N -10.614 4.575   -10.649 -8.861  4.010  1.667  LEU 9  HD22 polymer 1 1 157 ? ? ? 
PRD_002426 H75 H75 H 0 0 N N N -9.546  3.455   -9.738  -10.489 4.576  1.223  LEU 9  HD23 polymer 1 1 158 ? ? ? 
PRD_002426 H76 H76 H 0 1 N N N -14.580 2.149   -7.847  -13.691 3.067  -0.075 SER 10 H    polymer 1 1 159 ? ? ? 
PRD_002426 H77 H77 H 0 1 N N N -13.948 2.303   -4.910  -15.433 0.822  -0.752 SER 10 HA   polymer 1 1 160 ? ? ? 
PRD_002426 H78 H78 H 0 1 N N N -16.469 3.518   -5.362  -17.248 2.452  -0.540 SER 10 HB2  polymer 1 1 161 ? ? ? 
PRD_002426 H79 H79 H 0 1 N N N -14.923 4.343   -4.969  -16.140 2.632  0.842  SER 10 HB3  polymer 1 1 162 ? ? ? 
PRD_002426 H80 H80 H 0 1 N N N -15.851 5.072   -6.951  -16.646 4.734  -0.172 SER 10 HG   polymer 1 1 163 ? ? ? 
PRD_002426 H81 H81 H 0 1 N Y N -16.172 -0.541  -5.767  -16.405 2.081  -4.056 SER 10 HXT  polymer 1 1 164 ? ? ? 
# 
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_002426 O1  C1  SING N N 1   
PRD_002426 C2  O2  DOUB N N 2   
PRD_002426 C2  C1  SING N N 3   
PRD_002426 C1  C3  SING N N 4   
PRD_002426 C3  O3  SING N N 5   
PRD_002426 C3  C4  SING N N 6   
PRD_002426 C1  H1  SING N N 7   
PRD_002426 C3  H2  SING N N 8   
PRD_002426 C4  H3  SING N N 9   
PRD_002426 C4  H4  SING N N 10  
PRD_002426 C4  H5  SING N N 11  
PRD_002426 O1  H6  SING N N 12  
PRD_002426 O3  H7  SING N N 13  
PRD_002426 O4  C6  DOUB N N 14  
PRD_002426 C6  C5  SING N N 15  
PRD_002426 O5  C7  SING N N 16  
PRD_002426 C7  C5  SING N N 17  
PRD_002426 C7  C8  SING N N 18  
PRD_002426 C5  N1  SING N N 19  
PRD_002426 C8  C9  DOUB Y N 20  
PRD_002426 C8  N3  SING Y N 21  
PRD_002426 C9  N2  SING Y N 22  
PRD_002426 N3  C11 SING N N 23  
PRD_002426 N3  C10 SING Y N 24  
PRD_002426 N2  C10 DOUB Y N 25  
PRD_002426 C5  H8  SING N N 26  
PRD_002426 C7  H9  SING N N 27  
PRD_002426 C9  H10 SING N N 28  
PRD_002426 C10 H11 SING N N 29  
PRD_002426 C11 H12 SING N N 30  
PRD_002426 C11 H13 SING N N 31  
PRD_002426 C11 H14 SING N N 32  
PRD_002426 N1  H15 SING N N 33  
PRD_002426 O5  H16 SING N N 34  
PRD_002426 O8  C16 SING N N 35  
PRD_002426 O9  C17 DOUB N N 36  
PRD_002426 C16 C17 SING N N 37  
PRD_002426 C16 C15 SING N N 38  
PRD_002426 O7  C15 SING N N 39  
PRD_002426 C15 C13 SING N N 40  
PRD_002426 C13 O6  SING N N 41  
PRD_002426 C13 C12 SING N N 42  
PRD_002426 C14 O6  SING N N 43  
PRD_002426 C12 N4  SING N N 44  
PRD_002426 C12 H17 SING N N 45  
PRD_002426 C12 H18 SING N N 46  
PRD_002426 C13 H19 SING N N 47  
PRD_002426 C15 H20 SING N N 48  
PRD_002426 O7  H21 SING N N 49  
PRD_002426 O8  H22 SING N N 50  
PRD_002426 C16 H23 SING N N 51  
PRD_002426 N4  H24 SING N N 52  
PRD_002426 C14 H25 SING N N 53  
PRD_002426 C14 H26 SING N N 54  
PRD_002426 C14 H27 SING N N 55  
PRD_002426 C18 N5  SING N N 56  
PRD_002426 C18 H28 SING N N 57  
PRD_002426 C18 H29 SING N N 58  
PRD_002426 C18 H30 SING N N 59  
PRD_002426 N5  C19 SING N N 60  
PRD_002426 C19 C20 SING N N 61  
PRD_002426 C19 C21 SING N N 62  
PRD_002426 C19 H31 SING N N 63  
PRD_002426 C20 O10 DOUB N N 64  
PRD_002426 C21 C22 SING N N 65  
PRD_002426 C21 H32 SING N N 66  
PRD_002426 C21 H33 SING N N 67  
PRD_002426 C22 C23 DOUB Y N 68  
PRD_002426 C22 C27 SING Y N 69  
PRD_002426 C23 C24 SING Y N 70  
PRD_002426 C23 H34 SING N N 71  
PRD_002426 C24 C25 DOUB Y N 72  
PRD_002426 C24 H35 SING N N 73  
PRD_002426 C25 C26 SING Y N 74  
PRD_002426 C25 H36 SING N N 75  
PRD_002426 C26 C27 DOUB Y N 76  
PRD_002426 C26 H37 SING N N 77  
PRD_002426 C27 H38 SING N N 78  
PRD_002426 N6  C28 SING N N 79  
PRD_002426 N6  H39 SING N N 80  
PRD_002426 C28 C29 SING N N 81  
PRD_002426 C28 H40 SING N N 82  
PRD_002426 C28 H41 SING N N 83  
PRD_002426 C29 O11 DOUB N N 84  
PRD_002426 N7  C30 SING N N 85  
PRD_002426 C30 C31 SING N N 86  
PRD_002426 C30 C34 SING N N 87  
PRD_002426 C31 C32 SING N N 88  
PRD_002426 C31 C33 SING N N 89  
PRD_002426 C31 O12 SING N N 90  
PRD_002426 C34 O13 DOUB N N 91  
PRD_002426 N7  H42 SING N N 92  
PRD_002426 C30 H43 SING N N 93  
PRD_002426 C32 H44 SING N N 94  
PRD_002426 C32 H45 SING N N 95  
PRD_002426 C32 H46 SING N N 96  
PRD_002426 C33 H47 SING N N 97  
PRD_002426 C33 H48 SING N N 98  
PRD_002426 C33 H49 SING N N 99  
PRD_002426 O12 H50 SING N N 100 
PRD_002426 N8  C35 SING N N 101 
PRD_002426 N8  H51 SING N N 102 
PRD_002426 C35 C36 SING N N 103 
PRD_002426 C35 C37 SING N N 104 
PRD_002426 C35 H52 SING N N 105 
PRD_002426 C36 O14 DOUB N N 106 
PRD_002426 C37 O15 SING N N 107 
PRD_002426 C37 H53 SING N N 108 
PRD_002426 C37 H54 SING N N 109 
PRD_002426 O15 H55 SING N N 110 
PRD_002426 N9  C38 SING N N 111 
PRD_002426 C38 C39 SING N N 112 
PRD_002426 C38 C42 SING N N 113 
PRD_002426 C39 C40 SING N N 114 
PRD_002426 C39 C41 SING N N 115 
PRD_002426 C39 O16 SING N N 116 
PRD_002426 C42 O17 DOUB N N 117 
PRD_002426 N9  H56 SING N N 118 
PRD_002426 C38 H57 SING N N 119 
PRD_002426 C40 H58 SING N N 120 
PRD_002426 C40 H59 SING N N 121 
PRD_002426 C40 H60 SING N N 122 
PRD_002426 C41 H61 SING N N 123 
PRD_002426 C41 H62 SING N N 124 
PRD_002426 C41 H63 SING N N 125 
PRD_002426 O16 H64 SING N N 126 
PRD_002426 N10 C43 SING N N 127 
PRD_002426 N10 H65 SING N N 128 
PRD_002426 C43 C44 SING N N 129 
PRD_002426 C43 C45 SING N N 130 
PRD_002426 C43 H66 SING N N 131 
PRD_002426 C44 O18 DOUB N N 132 
PRD_002426 C45 C46 SING N N 133 
PRD_002426 C45 H67 SING N N 134 
PRD_002426 C45 H68 SING N N 135 
PRD_002426 C46 C47 SING N N 136 
PRD_002426 C46 C48 SING N N 137 
PRD_002426 C46 H69 SING N N 138 
PRD_002426 C47 H70 SING N N 139 
PRD_002426 C47 H71 SING N N 140 
PRD_002426 C47 H72 SING N N 141 
PRD_002426 C48 H73 SING N N 142 
PRD_002426 C48 H74 SING N N 143 
PRD_002426 C48 H75 SING N N 144 
PRD_002426 N11 C49 SING N N 145 
PRD_002426 N11 H76 SING N N 146 
PRD_002426 C49 C50 SING N N 147 
PRD_002426 C49 C51 SING N N 148 
PRD_002426 C49 H77 SING N N 149 
PRD_002426 C50 O19 DOUB N N 150 
PRD_002426 C50 O21 SING N N 151 
PRD_002426 C51 O20 SING N N 152 
PRD_002426 C51 H78 SING N N 153 
PRD_002426 C51 H79 SING N N 154 
PRD_002426 O20 H80 SING N N 155 
PRD_002426 O21 H81 SING N N 156 
PRD_002426 C2  N1  SING N N 157 
PRD_002426 C6  N4  SING N N 158 
PRD_002426 C17 N5  SING N N 159 
PRD_002426 C20 N6  SING N N 160 
PRD_002426 C29 N7  SING N N 161 
PRD_002426 C34 N8  SING N N 162 
PRD_002426 C36 N9  SING N N 163 
PRD_002426 C42 N10 SING N N 164 
PRD_002426 C44 N11 SING N N 165 
# 
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_002426 InChI            InChI                1.06  "InChI=1S/C51H81N11O21/c1-24(2)16-27(41(71)57-29(22-64)49(79)80)55-47(77)40(51(6,7)82)60-42(72)28(21-63)56-46(76)39(50(4,5)81)58-33(66)20-54-43(73)30(17-26-14-12-11-13-15-26)62(9)48(78)38(70)37(69)32(83-10)19-53-44(74)34(59-45(75)35(67)25(3)65)36(68)31-18-52-23-61(31)8/h11-15,18,23-25,27-30,32,34-40,63-65,67-70,81-82H,16-17,19-22H2,1-10H3,(H,53,74)(H,54,73)(H,55,77)(H,56,76)(H,57,71)(H,58,66)(H,59,75)(H,60,72)(H,79,80)/t25-,27-,28-,29-,30-,32-,34+,35+,36+,37-,38-,39+,40+/m0/s1" 
PRD_002426 InChIKey         InChI                1.06  WVMKFROBDLCDEJ-LINZXDLISA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_002426 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H](CNC(=O)[C@H](NC(=O)[C@H](O)[C@H](C)O)[C@H](O)c1cncn1C)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O)C(C)(C)O)C(C)(C)O"                                                                                                                                                                                                                                                                             
PRD_002426 SMILES           CACTVS               3.385 "CO[CH](CNC(=O)[CH](NC(=O)[CH](O)[CH](C)O)[CH](O)c1cncn1C)[CH](O)[CH](O)C(=O)N(C)[CH](Cc2ccccc2)C(=O)NCC(=O)N[CH](C(=O)N[CH](CO)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C(O)=O)C(C)(C)O)C(C)(C)O"                                                                                                                                                                                                                                                                                               
PRD_002426 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@H](C(=O)N[C@H]([C@@H](c1cncn1C)O)C(=O)NC[C@@H]([C@@H]([C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)(C)O)C(C)(C)O)O)O)OC)O)O"                                                                                                                                                                                                                                                                         
PRD_002426 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)(C)O)NC(=O)C(CO)NC(=O)C(C(C)(C)O)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(C(C(CNC(=O)C(C(c2cncn2C)O)NC(=O)C(C(C)O)O)OC)O)O"                                                                                                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002426 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[2-[[(2~{S})-2-[[(2~{S},3~{R},4~{S})-5-[[(2~{R},3~{S})-2-[[(2~{R},3~{S})-2,3-bis(oxidanyl)butanoyl]amino]-3-(3-methylimidazol-4-yl)-3-oxidanyl-propanoyl]amino]-4-methoxy-2,3-bis(oxidanyl)pentanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-methyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoic acid" 
# 
