data_PRDCC_000778
# 
_chem_comp.id                                    PRD_000778 
_chem_comp.name                                  "N-[(2S)-2-({N~5~-[(1E)-ethanimidoyl]-L-ornithyl-L-valyl}amino)-3-phenylpropyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucine" 
_chem_comp.formula                               "C44 H67 N9 O9" 
_chem_comp.formula_weight                        866.058 
_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_000778 N1  N1  N 0 1 N N N -13.377 12.309 6.239   -8.984  0.318  3.840  ILO 1 N    polymer 1 1 1   ? ? ? 
PRD_000778 C1  C1  C 0 1 N N S -12.796 13.587 6.651   -8.250  -0.290 2.723  ILO 1 CA   polymer 1 1 2   ? ? ? 
PRD_000778 C2  C2  C 0 1 N N N -12.793 13.624 8.178   -9.151  -0.340 1.487  ILO 1 CB   polymer 1 1 3   ? ? ? 
PRD_000778 C3  C3  C 0 1 N N N -13.858 12.757 8.839   -10.331 -1.277 1.754  ILO 1 CG   polymer 1 1 4   ? ? ? 
PRD_000778 C4  C4  C 0 1 N N N -13.485 12.382 10.271  -11.232 -1.327 0.519  ILO 1 CD   polymer 1 1 5   ? ? ? 
PRD_000778 N2  N2  N 0 1 N N N -13.015 11.004 10.303  -12.362 -2.224 0.774  ILO 1 NE   polymer 1 1 6   ? ? ? 
PRD_000778 C5  C5  C 0 1 N N N -11.839 10.669 10.778  -13.308 -2.428 -0.196 ILO 1 CZ   polymer 1 1 7   ? ? ? 
PRD_000778 C6  C6  C 0 1 N N N -10.929 11.731 11.334  -14.470 -3.351 0.067  ILO 1 CH1  polymer 1 1 8   ? ? ? 
PRD_000778 N3  N3  N 0 1 N N N -11.493 9.463  10.779  -13.204 -1.828 -1.337 ILO 1 NH2  polymer 1 1 9   ? ? ? 
PRD_000778 C7  C7  C 0 1 N N N -11.349 13.509 6.380   -7.026  0.534  2.418  ILO 1 C    polymer 1 1 10  ? ? ? 
PRD_000778 O1  O1  O 0 1 N N N -10.887 12.588 7.010   -6.964  1.687  2.790  ILO 1 OA1  polymer 1 1 11  ? ? ? 
PRD_000778 N4  N4  N 0 1 N N N -10.480 14.200 5.620   -6.000  -0.010 1.734  VAL 2 N    polymer 1 1 12  ? ? ? 
PRD_000778 C8  C8  C 0 1 N N S -10.284 15.314 4.727   -4.810  0.792  1.438  VAL 2 CA   polymer 1 1 13  ? ? ? 
PRD_000778 C9  C9  C 0 1 N N N -10.036 14.996 3.253   -4.124  0.240  0.215  VAL 2 C    polymer 1 1 14  ? ? ? 
PRD_000778 O2  O2  O 0 1 N N N -9.126  14.320 2.757   -4.406  -0.868 -0.190 VAL 2 O    polymer 1 1 15  ? ? ? 
PRD_000778 C10 C10 C 0 1 N N N -9.153  16.126 5.382   -3.851  0.739  2.629  VAL 2 CB   polymer 1 1 16  ? ? ? 
PRD_000778 C11 C11 C 0 1 N N N -8.137  16.791 4.461   -4.514  1.386  3.846  VAL 2 CG1  polymer 1 1 17  ? ? ? 
PRD_000778 C12 C12 C 0 1 N N N -8.382  15.430 6.492   -3.513  -0.719 2.947  VAL 2 CG2  polymer 1 1 18  ? ? ? 
PRD_000778 N5  N5  N 0 1 N N N -10.916 15.530 2.435   -3.197  0.977  -0.428 FRF 3 N    polymer 1 1 19  ? ? ? 
PRD_000778 C13 C13 C 0 1 N N S -10.888 15.330 0.990   -2.602  0.483  -1.672 FRF 3 C1A  polymer 1 1 20  ? ? ? 
PRD_000778 C14 C14 C 0 1 N N N -10.469 16.611 0.290   -1.223  1.116  -1.865 FRF 3 CT   polymer 1 1 21  ? ? ? 
PRD_000778 C15 C15 C 0 1 N N N -12.272 14.884 0.540   -3.503  0.854  -2.852 FRF 3 CB   polymer 1 1 22  ? ? ? 
PRD_000778 C16 C16 C 0 1 Y N N -12.839 13.800 1.468   -4.820  0.132  -2.725 FRF 3 CG   polymer 1 1 23  ? ? ? 
PRD_000778 C17 C17 C 0 1 Y N N -12.377 12.475 1.430   -5.867  0.718  -2.039 FRF 3 CD1  polymer 1 1 24  ? ? ? 
PRD_000778 C18 C18 C 0 1 Y N N -13.859 14.099 2.392   -4.982  -1.115 -3.299 FRF 3 CD2  polymer 1 1 25  ? ? ? 
PRD_000778 C19 C19 C 0 1 Y N N -12.909 11.496 2.286   -7.074  0.056  -1.922 FRF 3 CE1  polymer 1 1 26  ? ? ? 
PRD_000778 C20 C20 C 0 1 Y N N -14.382 13.111 3.267   -6.190  -1.778 -3.183 FRF 3 CE2  polymer 1 1 27  ? ? ? 
PRD_000778 C21 C21 C 0 1 Y N N -13.923 11.785 3.209   -7.235  -1.193 -2.492 FRF 3 CZ   polymer 1 1 28  ? ? ? 
PRD_000778 N6  N6  N 0 1 N N N -9.085  16.929 0.632   -0.396  0.860  -0.678 FRF 3 N1   polymer 1 1 29  ? ? ? 
PRD_000778 C22 C22 C 0 1 N N S -8.138  17.403 -0.369  0.962   1.391  -0.858 FRF 3 C2A  polymer 1 1 30  ? ? ? 
PRD_000778 C23 C23 C 0 1 N N N -7.992  16.478 -1.559  1.968   0.343  -0.457 FRF 3 CT1  polymer 1 1 31  ? ? ? 
PRD_000778 O3  O3  O 0 1 N N N -7.950  15.248 -1.495  1.591   -0.739 -0.060 FRF 3 O    polymer 1 1 32  ? ? ? 
PRD_000778 C24 C24 C 0 1 N N N -6.845  17.676 0.385   1.144   2.633  0.015  FRF 3 CB1  polymer 1 1 33  ? ? ? 
PRD_000778 C25 C25 C 0 1 Y N N -5.644  17.927 -0.501  0.210   3.719  -0.454 FRF 3 CG1  polymer 1 1 34  ? ? ? 
PRD_000778 C26 C26 C 0 1 Y N N -5.454  19.160 -1.132  -1.048  3.838  0.105  FRF 3 CD3  polymer 1 1 35  ? ? ? 
PRD_000778 C27 C27 C 0 1 Y N N -4.676  16.919 -0.687  0.614   4.599  -1.441 FRF 3 CD4  polymer 1 1 36  ? ? ? 
PRD_000778 C28 C28 C 0 1 Y N N -4.330  19.328 -1.958  -1.905  4.834  -0.326 FRF 3 CE3  polymer 1 1 37  ? ? ? 
PRD_000778 C29 C29 C 0 1 Y N N -3.548  17.094 -1.495  -0.242  5.595  -1.871 FRF 3 CE4  polymer 1 1 38  ? ? ? 
PRD_000778 C30 C30 C 0 1 Y N N -3.376  18.308 -2.144  -1.503  5.711  -1.316 FRF 3 CZ1  polymer 1 1 39  ? ? ? 
PRD_000778 N7  N7  N 0 1 N N N -7.897  17.037 -2.749  3.287   0.608  -0.539 GLU 4 N    polymer 1 1 40  ? ? ? 
PRD_000778 C31 C31 C 0 1 N N S -7.726  16.274 -3.985  4.265   -0.411 -0.149 GLU 4 CA   polymer 1 1 41  ? ? ? 
PRD_000778 C32 C32 C 0 1 N N N -7.043  17.155 -4.990  5.552   0.259  0.259  GLU 4 C    polymer 1 1 42  ? ? ? 
PRD_000778 O4  O4  O 0 1 N N N -7.484  18.278 -5.217  5.643   1.468  0.227  GLU 4 O    polymer 1 1 43  ? ? ? 
PRD_000778 C33 C33 C 0 1 N N N -9.090  15.782 -4.472  4.528   -1.344 -1.333 GLU 4 CB   polymer 1 1 44  ? ? ? 
PRD_000778 C34 C34 C 0 1 N N N -9.131  14.979 -5.787  3.250   -2.116 -1.667 GLU 4 CG   polymer 1 1 45  ? ? ? 
PRD_000778 C35 C35 C 0 1 N N N -8.823  15.859 -6.995  3.510   -3.036 -2.833 GLU 4 CD   polymer 1 1 46  ? ? ? 
PRD_000778 O5  O5  O 0 1 N N N -8.036  15.442 -8.009  4.604   -3.070 -3.343 GLU 4 OE1  polymer 1 1 47  ? ? ? 
PRD_000778 O6  O6  O 0 1 N N N -9.257  17.013 -7.060  2.525   -3.817 -3.303 GLU 4 OE2  polymer 1 1 48  ? ? ? 
PRD_000778 N8  N8  N 0 1 N N N -5.968  16.673 -5.608  6.601   -0.486 0.659  ALA 5 N    polymer 1 1 49  ? ? ? 
PRD_000778 C36 C36 C 0 1 N N S -5.201  17.339 -6.648  7.852   0.164  1.056  ALA 5 CA   polymer 1 1 50  ? ? ? 
PRD_000778 C37 C37 C 0 1 N N N -4.721  16.294 -7.663  8.999   -0.794 0.865  ALA 5 C    polymer 1 1 51  ? ? ? 
PRD_000778 O7  O7  O 0 1 N N N -4.717  15.092 -7.373  8.792   -1.911 0.440  ALA 5 O    polymer 1 1 52  ? ? ? 
PRD_000778 C38 C38 C 0 1 N N N -4.002  17.952 -5.951  7.770   0.574  2.527  ALA 5 CB   polymer 1 1 53  ? ? ? 
PRD_000778 N9  N9  N 0 1 N N N -4.266  16.654 -8.877  10.255  -0.410 1.167  NLE 6 N    polymer 1 1 54  ? ? ? 
PRD_000778 C39 C39 C 0 1 N N S -3.776  15.634 -9.780  11.371  -1.342 0.982  NLE 6 CA   polymer 1 1 55  ? ? ? 
PRD_000778 C40 C40 C 0 1 N N N -2.323  15.506 -9.495  11.500  -2.220 2.200  NLE 6 C    polymer 1 1 56  ? ? ? 
PRD_000778 O8  O8  O 0 1 N N N -1.632  14.377 -9.749  10.739  -2.081 3.128  NLE 6 O    polymer 1 1 57  ? ? ? 
PRD_000778 O9  O9  O 0 1 N Y N -1.754  16.470 -9.017  12.461  -3.156 2.254  NLE 6 OXT  polymer 1 1 58  ? ? ? 
PRD_000778 C41 C41 C 0 1 N N N -3.934  16.024 -11.239 12.666  -0.554 0.781  NLE 6 CB   polymer 1 1 59  ? ? ? 
PRD_000778 C42 C42 C 0 1 N N N -5.322  15.646 -11.748 12.583  0.242  -0.523 NLE 6 CG   polymer 1 1 60  ? ? ? 
PRD_000778 C43 C43 C 0 1 N N N -5.222  15.074 -13.166 13.878  1.031  -0.723 NLE 6 CD   polymer 1 1 61  ? ? ? 
PRD_000778 C44 C44 C 0 1 N N N -6.577  14.693 -13.708 13.795  1.826  -2.027 NLE 6 CE   polymer 1 1 62  ? ? ? 
PRD_000778 H1  H1  H 0 1 N N N -13.392 12.256 5.241   -9.275  1.257  3.614  ILO 1 HN1  polymer 1 1 63  ? ? ? 
PRD_000778 H2  H2  H 0 0 N N N -12.826 11.559 6.604   -9.774  -0.251 4.106  ILO 1 HN2A polymer 1 1 64  ? ? ? 
PRD_000778 H3  H3  H 0 1 N N N -13.284 14.465 6.203   -7.949  -1.302 2.993  ILO 1 HCA  polymer 1 1 65  ? ? ? 
PRD_000778 H4  H4  H 0 0 N N N -11.808 13.282 8.527   -9.525  0.661  1.269  ILO 1 HCB1 polymer 1 1 66  ? ? ? 
PRD_000778 H5  H5  H 0 0 N N N -12.953 14.665 8.496   -8.580  -0.708 0.635  ILO 1 HCB2 polymer 1 1 67  ? ? ? 
PRD_000778 H6  H6  H 0 0 N N N -14.808 13.311 8.853   -9.958  -2.278 1.972  ILO 1 HCG1 polymer 1 1 68  ? ? ? 
PRD_000778 H7  H7  H 0 0 N N N -13.980 11.835 8.251   -10.902 -0.909 2.606  ILO 1 HCG2 polymer 1 1 69  ? ? ? 
PRD_000778 H8  H8  H 0 0 N N N -12.688 13.050 10.630  -11.606 -0.326 0.301  ILO 1 HCD1 polymer 1 1 70  ? ? ? 
PRD_000778 H9  H9  H 0 0 N N N -14.368 12.484 10.919  -10.661 -1.695 -0.333 ILO 1 HCD2 polymer 1 1 71  ? ? ? 
PRD_000778 H10 H10 H 0 1 N N N -13.612 10.285 9.949   -12.440 -2.674 1.630  ILO 1 HNE  polymer 1 1 72  ? ? ? 
PRD_000778 H11 H11 H 0 0 N N N -9.994  11.268 11.683  -15.295 -2.783 0.496  ILO 1 HC11 polymer 1 1 73  ? ? ? 
PRD_000778 H12 H12 H 0 0 N N N -10.702 12.467 10.549  -14.791 -3.807 -0.870 ILO 1 HC12 polymer 1 1 74  ? ? ? 
PRD_000778 H13 H13 H 0 0 N N N -11.426 12.235 12.176  -14.164 -4.131 0.764  ILO 1 HC13 polymer 1 1 75  ? ? ? 
PRD_000778 H14 H14 H 0 1 N N N -10.585 9.334  11.178  -13.874 -1.972 -2.023 ILO 1 HN2  polymer 1 1 76  ? ? ? 
PRD_000778 H15 H15 H 0 1 N N N -9.593  13.749 5.715   -6.050  -0.932 1.436  VAL 2 H    polymer 1 1 77  ? ? ? 
PRD_000778 H16 H16 H 0 1 N N N -11.187 15.941 4.769   -5.105  1.825  1.254  VAL 2 HA   polymer 1 1 78  ? ? ? 
PRD_000778 H17 H17 H 0 1 N N N -9.666  16.962 5.880   -2.937  1.279  2.383  VAL 2 HB   polymer 1 1 79  ? ? ? 
PRD_000778 H18 H18 H 0 0 N N N -7.393  17.332 5.064   -5.428  0.846  4.092  VAL 2 HG11 polymer 1 1 80  ? ? ? 
PRD_000778 H19 H19 H 0 0 N N N -7.631  16.023 3.858   -3.830  1.349  4.695  VAL 2 HG12 polymer 1 1 81  ? ? ? 
PRD_000778 H20 H20 H 0 0 N N N -8.654  17.498 3.795   -4.755  2.425  3.620  VAL 2 HG13 polymer 1 1 82  ? ? ? 
PRD_000778 H21 H21 H 0 0 N N N -7.605  16.106 6.879   -3.109  -1.200 2.056  VAL 2 HG21 polymer 1 1 83  ? ? ? 
PRD_000778 H22 H22 H 0 0 N N N -9.072  15.161 7.305   -2.772  -0.754 3.746  VAL 2 HG22 polymer 1 1 84  ? ? ? 
PRD_000778 H23 H23 H 0 0 N N N -7.911  14.519 6.095   -4.415  -1.240 3.264  VAL 2 HG23 polymer 1 1 85  ? ? ? 
PRD_000778 H24 H24 H 0 1 N N N -11.640 16.101 2.822   -2.924  1.835  -0.067 FRF 3 HN2  polymer 1 1 86  ? ? ? 
PRD_000778 H25 H25 H 0 1 N N N -10.165 14.539 0.742   -2.500  -0.601 -1.621 FRF 3 H1A  polymer 1 1 87  ? ? ? 
PRD_000778 H26 H26 H 0 0 N N N -10.555 16.478 -0.799  -0.743  0.683  -2.743 FRF 3 HTC1 polymer 1 1 88  ? ? ? 
PRD_000778 H27 H27 H 0 0 N N N -11.124 17.434 0.612   -1.334  2.192  -2.006 FRF 3 HTC2 polymer 1 1 89  ? ? ? 
PRD_000778 H28 H28 H 0 0 N N N -12.948 15.752 0.548   -3.678  1.930  -2.851 FRF 3 HBC1 polymer 1 1 90  ? ? ? 
PRD_000778 H29 H29 H 0 0 N N N -12.204 14.481 -0.481  -3.019  0.565  -3.784 FRF 3 HBC2 polymer 1 1 91  ? ? ? 
PRD_000778 H30 H30 H 0 1 N N N -11.600 12.204 0.731   -5.741  1.694  -1.593 FRF 3 HD1  polymer 1 1 92  ? ? ? 
PRD_000778 H31 H31 H 0 1 N N N -14.253 15.104 2.436   -4.166  -1.571 -3.839 FRF 3 HD2  polymer 1 1 93  ? ? ? 
PRD_000778 H32 H32 H 0 1 N N N -12.524 10.488 2.231   -7.892  0.514  -1.385 FRF 3 HE1  polymer 1 1 94  ? ? ? 
PRD_000778 H33 H33 H 0 1 N N N -15.141 13.382 3.985   -6.317  -2.751 -3.632 FRF 3 HE2  polymer 1 1 95  ? ? ? 
PRD_000778 H34 H34 H 0 1 N N N -14.335 11.019 3.850   -8.179  -1.711 -2.401 FRF 3 HZ   polymer 1 1 96  ? ? ? 
PRD_000778 H35 H35 H 0 1 N N N -9.125  17.636 1.338   -0.826  1.241  0.151  FRF 3 H1   polymer 1 1 97  ? ? ? 
PRD_000778 H36 H36 H 0 1 N N N -8.502  18.369 -0.749  1.112   1.657  -1.905 FRF 3 H2A  polymer 1 1 98  ? ? ? 
PRD_000778 H37 H37 H 0 0 N N N -6.997  18.563 1.018   0.919   2.385  1.053  FRF 3 HB11 polymer 1 1 99  ? ? ? 
PRD_000778 H38 H38 H 0 0 N N N -6.627  16.805 1.021   2.174   2.983  -0.059 FRF 3 HB12 polymer 1 1 100 ? ? ? 
PRD_000778 H39 H39 H 0 1 N N N -6.157  19.967 -0.987  -1.362  3.153  0.879  FRF 3 HD3  polymer 1 1 101 ? ? ? 
PRD_000778 H40 H40 H 0 1 N N N -4.811  15.973 -0.185  1.599   4.509  -1.874 FRF 3 HD4  polymer 1 1 102 ? ? ? 
PRD_000778 H41 H41 H 0 1 N N N -4.193  20.270 -2.467  -2.888  4.926  0.111  FRF 3 HE3  polymer 1 1 103 ? ? ? 
PRD_000778 H42 H42 H 0 1 N N N -2.825  16.300 -1.611  0.074   6.283  -2.642 FRF 3 HE4  polymer 1 1 104 ? ? ? 
PRD_000778 H43 H43 H 0 1 N N N -2.521  18.469 -2.784  -2.172  6.489  -1.653 FRF 3 HZ1  polymer 1 1 105 ? ? ? 
PRD_000778 H44 H44 H 0 1 N N N -7.944  18.034 -2.810  3.588   1.474  -0.857 GLU 4 H    polymer 1 1 106 ? ? ? 
PRD_000778 H45 H45 H 0 1 N N N -7.089  15.399 -3.788  3.874   -0.988 0.689  GLU 4 HA   polymer 1 1 107 ? ? ? 
PRD_000778 H46 H46 H 0 1 N N N -9.510  15.142 -3.682  4.834   -0.756 -2.198 GLU 4 HB2  polymer 1 1 108 ? ? ? 
PRD_000778 H47 H47 H 0 1 N N N -9.730  16.666 -4.606  5.319   -2.047 -1.072 GLU 4 HB3  polymer 1 1 109 ? ? ? 
PRD_000778 H48 H48 H 0 1 N N N -8.386  14.171 -5.735  2.944   -2.704 -0.802 GLU 4 HG2  polymer 1 1 110 ? ? ? 
PRD_000778 H49 H49 H 0 1 N N N -10.134 14.545 -5.909  2.459   -1.414 -1.928 GLU 4 HG3  polymer 1 1 111 ? ? ? 
PRD_000778 H50 H50 H 0 1 N N N -8.943  17.426 -7.856  2.739   -4.390 -4.052 GLU 4 HE2  polymer 1 1 112 ? ? ? 
PRD_000778 H51 H51 H 0 1 N N N -5.657  15.764 -5.330  6.528   -1.453 0.684  ALA 5 H    polymer 1 1 113 ? ? ? 
PRD_000778 H52 H52 H 0 1 N N N -5.795  18.116 -7.152  8.012   1.050  0.440  ALA 5 HA   polymer 1 1 114 ? ? ? 
PRD_000778 H53 H53 H 0 1 N N N -3.376  18.475 -6.689  8.700   1.058  2.823  ALA 5 HB1  polymer 1 1 115 ? ? ? 
PRD_000778 H54 H54 H 0 1 N N N -4.347  18.667 -5.190  6.940   1.268  2.665  ALA 5 HB2  polymer 1 1 116 ? ? ? 
PRD_000778 H55 H55 H 0 1 N N N -3.413  17.158 -5.468  7.609   -0.311 3.143  ALA 5 HB3  polymer 1 1 117 ? ? ? 
PRD_000778 H56 H56 H 0 1 N N N -4.266  17.615 -9.152  10.421  0.483  1.507  NLE 6 H    polymer 1 1 118 ? ? ? 
PRD_000778 H57 H57 H 0 1 N N N -4.284  14.676 -9.596  11.184  -1.963 0.105  NLE 6 HA   polymer 1 1 119 ? ? ? 
PRD_000778 H58 H58 H 0 1 N Y N -0.836  16.263 -8.885  12.504  -3.694 3.056  NLE 6 HXT  polymer 1 1 120 ? ? ? 
PRD_000778 H59 H59 H 0 1 N N N -3.795  17.111 -11.340 12.807  0.132  1.617  NLE 6 HB2  polymer 1 1 121 ? ? ? 
PRD_000778 H60 H60 H 0 1 N N N -3.174  15.500 -11.838 13.508  -1.245 0.732  NLE 6 HB3  polymer 1 1 122 ? ? ? 
PRD_000778 H61 H61 H 0 1 N N N -5.762  14.890 -11.080 12.442  -0.444 -1.358 NLE 6 HG2  polymer 1 1 123 ? ? ? 
PRD_000778 H62 H62 H 0 1 N N N -5.962  16.541 -11.760 11.741  0.933  -0.474 NLE 6 HG3  polymer 1 1 124 ? ? ? 
PRD_000778 H63 H63 H 0 1 N N N -4.774  15.832 -13.826 14.019  1.716  0.112  NLE 6 HD2  polymer 1 1 125 ? ? ? 
PRD_000778 H64 H64 H 0 1 N N N -4.581  14.180 -13.146 14.720  0.340  -0.772 NLE 6 HD3  polymer 1 1 126 ? ? ? 
PRD_000778 H65 H65 H 0 1 N N N -6.465  14.288 -14.724 13.654  1.140  -2.863 NLE 6 HE1  polymer 1 1 127 ? ? ? 
PRD_000778 H66 H66 H 0 1 N N N -7.031  13.931 -13.057 12.953  2.517  -1.978 NLE 6 HE2  polymer 1 1 128 ? ? ? 
PRD_000778 H67 H67 H 0 1 N N N -7.223  15.583 -13.737 14.718  2.388  -2.170 NLE 6 HE3  polymer 1 1 129 ? ? ? 
# 
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_000778 N1  C1  SING N N 1   
PRD_000778 N1  H1  SING N N 2   
PRD_000778 N1  H2  SING N N 3   
PRD_000778 C1  C2  SING N N 4   
PRD_000778 C1  C7  SING N N 5   
PRD_000778 C1  H3  SING N N 6   
PRD_000778 C2  C3  SING N N 7   
PRD_000778 C2  H4  SING N N 8   
PRD_000778 C2  H5  SING N N 9   
PRD_000778 C3  C4  SING N N 10  
PRD_000778 C3  H6  SING N N 11  
PRD_000778 C3  H7  SING N N 12  
PRD_000778 C4  N2  SING N N 13  
PRD_000778 C4  H8  SING N N 14  
PRD_000778 C4  H9  SING N N 15  
PRD_000778 N2  C5  SING N N 16  
PRD_000778 N2  H10 SING N N 17  
PRD_000778 C5  C6  SING N N 18  
PRD_000778 C5  N3  DOUB N N 19  
PRD_000778 C6  H11 SING N N 20  
PRD_000778 C6  H12 SING N N 21  
PRD_000778 C6  H13 SING N N 22  
PRD_000778 N3  H14 SING N N 23  
PRD_000778 C7  O1  DOUB N N 24  
PRD_000778 N4  C8  SING N N 25  
PRD_000778 N4  H15 SING N N 26  
PRD_000778 C8  C9  SING N N 27  
PRD_000778 C8  C10 SING N N 28  
PRD_000778 C8  H16 SING N N 29  
PRD_000778 C9  O2  DOUB N N 30  
PRD_000778 C10 C11 SING N N 31  
PRD_000778 C10 C12 SING N N 32  
PRD_000778 C10 H17 SING N N 33  
PRD_000778 C11 H18 SING N N 34  
PRD_000778 C11 H19 SING N N 35  
PRD_000778 C11 H20 SING N N 36  
PRD_000778 C12 H21 SING N N 37  
PRD_000778 C12 H22 SING N N 38  
PRD_000778 C12 H23 SING N N 39  
PRD_000778 N5  C13 SING N N 40  
PRD_000778 N5  H24 SING N N 41  
PRD_000778 C13 C14 SING N N 42  
PRD_000778 C13 C15 SING N N 43  
PRD_000778 C13 H25 SING N N 44  
PRD_000778 C14 N6  SING N N 45  
PRD_000778 C14 H26 SING N N 46  
PRD_000778 C14 H27 SING N N 47  
PRD_000778 C15 C16 SING N N 48  
PRD_000778 C15 H28 SING N N 49  
PRD_000778 C15 H29 SING N N 50  
PRD_000778 C16 C17 DOUB Y N 51  
PRD_000778 C16 C18 SING Y N 52  
PRD_000778 C17 C19 SING Y N 53  
PRD_000778 C17 H30 SING N N 54  
PRD_000778 C18 C20 DOUB Y N 55  
PRD_000778 C18 H31 SING N N 56  
PRD_000778 C19 C21 DOUB Y N 57  
PRD_000778 C19 H32 SING N N 58  
PRD_000778 C20 C21 SING Y N 59  
PRD_000778 C20 H33 SING N N 60  
PRD_000778 C21 H34 SING N N 61  
PRD_000778 N6  C22 SING N N 62  
PRD_000778 N6  H35 SING N N 63  
PRD_000778 C22 C23 SING N N 64  
PRD_000778 C22 C24 SING N N 65  
PRD_000778 C22 H36 SING N N 66  
PRD_000778 C23 O3  DOUB N N 67  
PRD_000778 C24 C25 SING N N 68  
PRD_000778 C24 H37 SING N N 69  
PRD_000778 C24 H38 SING N N 70  
PRD_000778 C25 C26 DOUB Y N 71  
PRD_000778 C25 C27 SING Y N 72  
PRD_000778 C26 C28 SING Y N 73  
PRD_000778 C26 H39 SING N N 74  
PRD_000778 C27 C29 DOUB Y N 75  
PRD_000778 C27 H40 SING N N 76  
PRD_000778 C28 C30 DOUB Y N 77  
PRD_000778 C28 H41 SING N N 78  
PRD_000778 C29 C30 SING Y N 79  
PRD_000778 C29 H42 SING N N 80  
PRD_000778 C30 H43 SING N N 81  
PRD_000778 N7  C31 SING N N 82  
PRD_000778 N7  H44 SING N N 83  
PRD_000778 C31 C32 SING N N 84  
PRD_000778 C31 C33 SING N N 85  
PRD_000778 C31 H45 SING N N 86  
PRD_000778 C32 O4  DOUB N N 87  
PRD_000778 C33 C34 SING N N 88  
PRD_000778 C33 H46 SING N N 89  
PRD_000778 C33 H47 SING N N 90  
PRD_000778 C34 C35 SING N N 91  
PRD_000778 C34 H48 SING N N 92  
PRD_000778 C34 H49 SING N N 93  
PRD_000778 C35 O5  DOUB N N 94  
PRD_000778 C35 O6  SING N N 95  
PRD_000778 O6  H50 SING N N 96  
PRD_000778 N8  C36 SING N N 97  
PRD_000778 N8  H51 SING N N 98  
PRD_000778 C36 C37 SING N N 99  
PRD_000778 C36 C38 SING N N 100 
PRD_000778 C36 H52 SING N N 101 
PRD_000778 C37 O7  DOUB N N 102 
PRD_000778 C38 H53 SING N N 103 
PRD_000778 C38 H54 SING N N 104 
PRD_000778 C38 H55 SING N N 105 
PRD_000778 N9  C39 SING N N 106 
PRD_000778 N9  H56 SING N N 107 
PRD_000778 C39 C40 SING N N 108 
PRD_000778 C39 C41 SING N N 109 
PRD_000778 C39 H57 SING N N 110 
PRD_000778 C40 O8  DOUB N N 111 
PRD_000778 C40 O9  SING N N 112 
PRD_000778 O9  H58 SING N N 113 
PRD_000778 C41 C42 SING N N 114 
PRD_000778 C41 H59 SING N N 115 
PRD_000778 C41 H60 SING N N 116 
PRD_000778 C42 C43 SING N N 117 
PRD_000778 C42 H61 SING N N 118 
PRD_000778 C42 H62 SING N N 119 
PRD_000778 C43 C44 SING N N 120 
PRD_000778 C43 H63 SING N N 121 
PRD_000778 C43 H64 SING N N 122 
PRD_000778 C44 H65 SING N N 123 
PRD_000778 C44 H66 SING N N 124 
PRD_000778 C44 H67 SING N N 125 
PRD_000778 C7  N4  SING N N 126 
PRD_000778 C9  N5  SING N N 127 
PRD_000778 C23 N7  SING N N 128 
PRD_000778 C32 N8  SING N N 129 
PRD_000778 C37 N9  SING N N 130 
# 
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_000778 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[N@H])C)C(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)C)CCCC"                                                                                                                                                                                                                                                                  
PRD_000778 InChI            InChI                1.03  "InChI=1S/C44H67N9O9/c1-6-7-20-35(44(61)62)52-39(56)28(4)49-41(58)34(21-22-37(54)55)51-42(59)36(25-31-17-12-9-13-18-31)48-26-32(24-30-15-10-8-11-16-30)50-43(60)38(27(2)3)53-40(57)33(46)19-14-23-47-29(5)45/h8-13,15-18,27-28,32-36,38,48H,6-7,14,19-26,46H2,1-5H3,(H2,45,47)(H,49,58)(H,50,60)(H,51,59)(H,52,56)(H,53,57)(H,54,55)(H,61,62)/t28-,32+,33-,34+,35+,36-,38-/m1/s1" 
PRD_000778 InChIKey         InChI                1.03  HGNVQYYNOCAPCH-ZTDUAGGMSA-N                                                                                                                                                                                                                                                                                                                                                       
PRD_000778 SMILES_CANONICAL CACTVS               3.370 "CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(C)=N)C(C)C)C(O)=O"                                                                                                                                                                                                                                        
PRD_000778 SMILES           CACTVS               3.370 "CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(C)=N)C(C)C)C(O)=O"                                                                                                                                                                                                                                                 
PRD_000778 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)C)N"                                                                                                                                                                                                                                         
PRD_000778 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCC(C(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)C)N"                                                                                                                                                                                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000778 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-2-({N~5~-[(1E)-ethanimidoyl]-L-ornithyl-L-valyl}amino)-3-phenylpropyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucine"                                                                                                                         
PRD_000778 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-(ethanimidoylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]hexanoic acid" 
# 
