data_PRDCC_000298
# 
_chem_comp.id                                    PRD_000298 
_chem_comp.name                                  "N-[(2R)-3-phenyl-2-{[L-prolyl-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}propyl]-L-phenylalanyl-L-valyltyrosine" 
_chem_comp.formula                               "C58 H72 N12 O9" 
_chem_comp.formula_weight                        1081.267 
_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_000298 N1  N1  N 0 1 N N N ?      ?      ?       9.952   -2.797 2.348  DHI 1 N    polymer 1 1 1   ? ? ? 
PRD_000298 C1  C1  C 0 1 N N R ?      ?      ?       9.843   -2.869 0.884  DHI 1 CA   polymer 1 1 2   ? ? ? 
PRD_000298 C2  C2  C 0 1 N N N ?      ?      ?       9.155   -1.630 0.370  DHI 1 C    polymer 1 1 3   ? ? ? 
PRD_000298 O1  O1  O 0 1 N N N ?      ?      ?       9.115   -0.631 1.056  DHI 1 O    polymer 1 1 4   ? ? ? 
PRD_000298 C3  C3  C 0 1 N N N ?      ?      ?       11.242  -2.966 0.272  DHI 1 CB   polymer 1 1 5   ? ? ? 
PRD_000298 C4  C4  C 0 1 Y N N ?      ?      ?       11.883  -4.265 0.689  DHI 1 CG   polymer 1 1 6   ? ? ? 
PRD_000298 N2  N2  N 1 1 Y N N ?      ?      ?       11.881  -5.406 -0.016 DHI 1 ND1  polymer 1 1 7   ? ? ? 
PRD_000298 C5  C5  C 0 1 Y N N ?      ?      ?       12.564  -4.481 1.830  DHI 1 CD2  polymer 1 1 8   ? ? ? 
PRD_000298 C6  C6  C 0 1 Y N N ?      ?      ?       12.530  -6.323 0.649  DHI 1 CE1  polymer 1 1 9   ? ? ? 
PRD_000298 N3  N3  N 0 1 Y N N ?      ?      ?       12.973  -5.787 1.806  DHI 1 NE2  polymer 1 1 10  ? ? ? 
PRD_000298 N4  N4  N 0 1 N N N 37.462 72.596 101.988 8.584   -1.634 -0.850 PRO 2 N    polymer 1 1 11  ? ? ? 
PRD_000298 C7  C7  C 0 1 N N S 37.573 71.178 101.604 7.807   -0.532 -1.436 PRO 2 CA   polymer 1 1 12  ? ? ? 
PRD_000298 C8  C8  C 0 1 N N N 38.777 70.545 102.286 6.616   -0.225 -0.566 PRO 2 C    polymer 1 1 13  ? ? ? 
PRD_000298 O2  O2  O 0 1 N N N 39.695 71.246 102.772 6.369   -0.925 0.393  PRO 2 O    polymer 1 1 14  ? ? ? 
PRD_000298 C9  C9  C 0 1 N N N 37.671 71.185 100.091 7.333   -0.996 -2.830 PRO 2 CB   polymer 1 1 15  ? ? ? 
PRD_000298 C10 C10 C 0 1 N N N 37.870 72.589 99.643  7.391   -2.542 -2.720 PRO 2 CG   polymer 1 1 16  ? ? ? 
PRD_000298 C11 C11 C 0 1 N N N 37.740 73.495 100.852 8.640   -2.742 -1.822 PRO 2 CD   polymer 1 1 17  ? ? ? 
PRD_000298 N5  N5  N 0 1 N N N 38.795 69.223 102.315 5.825   0.828  -0.853 PHE 3 N    polymer 1 1 18  ? ? ? 
PRD_000298 C12 C12 C 0 1 N N S 39.912 68.474 102.924 4.730   1.190  0.050  PHE 3 CA   polymer 1 1 19  ? ? ? 
PRD_000298 C13 C13 C 0 1 N N N 40.634 67.702 101.831 3.494   1.495  -0.756 PHE 3 C    polymer 1 1 20  ? ? ? 
PRD_000298 O3  O3  O 0 1 N N N 39.963 67.457 100.804 3.525   1.419  -1.966 PHE 3 O    polymer 1 1 21  ? ? ? 
PRD_000298 C14 C14 C 0 1 N N N 39.375 67.548 104.017 5.126   2.423  0.864  PHE 3 CB   polymer 1 1 22  ? ? ? 
PRD_000298 C15 C15 C 0 1 Y N N 38.796 68.255 105.212 6.265   2.072  1.786  PHE 3 CG   polymer 1 1 23  ? ? ? 
PRD_000298 C16 C16 C 0 1 Y N N 39.415 69.385 105.761 7.569   2.305  1.393  PHE 3 CD1  polymer 1 1 24  ? ? ? 
PRD_000298 C17 C17 C 0 1 Y N N 37.638 67.765 105.810 6.005   1.522  3.027  PHE 3 CD2  polymer 1 1 25  ? ? ? 
PRD_000298 C18 C18 C 0 1 Y N N 38.871 70.032 106.871 8.614   1.983  2.239  PHE 3 CE1  polymer 1 1 26  ? ? ? 
PRD_000298 C19 C19 C 0 1 Y N N 37.091 68.394 106.936 7.049   1.199  3.873  PHE 3 CE2  polymer 1 1 27  ? ? ? 
PRD_000298 C20 C20 C 0 1 Y N N 37.713 69.537 107.461 8.354   1.428  3.478  PHE 3 CZ   polymer 1 1 28  ? ? ? 
PRD_000298 N6  N6  N 0 1 N N N 41.874 67.361 102.105 2.354   1.854  -0.133 HIS 4 N    polymer 1 1 29  ? ? ? 
PRD_000298 C21 C21 C 0 1 N N S 42.693 66.603 101.128 1.153   2.151  -0.916 HIS 4 CA   polymer 1 1 30  ? ? ? 
PRD_000298 C22 C22 C 0 1 N N N 43.534 65.541 101.830 0.257   3.074  -0.132 HIS 4 C    polymer 1 1 31  ? ? ? 
PRD_000298 O4  O4  O 0 1 N N N 44.787 65.596 101.849 0.589   3.447  0.974  HIS 4 O    polymer 1 1 32  ? ? ? 
PRD_000298 C23 C23 C 0 1 N N N 43.664 67.488 100.300 0.406   0.850  -1.218 HIS 4 CB   polymer 1 1 33  ? ? ? 
PRD_000298 C24 C24 C 0 1 Y N N 43.055 68.699 99.681  1.255   -0.022 -2.106 HIS 4 CG   polymer 1 1 34  ? ? ? 
PRD_000298 N7  N7  N 1 1 Y N N 42.517 69.760 100.386 2.075   -1.002 -1.697 HIS 4 ND1  polymer 1 1 35  ? ? ? 
PRD_000298 C25 C25 C 0 1 Y N N 42.937 68.996 98.366  1.320   0.041  -3.450 HIS 4 CD2  polymer 1 1 36  ? ? ? 
PRD_000298 C26 C26 C 0 1 Y N N 42.075 70.659 99.503  2.649   -1.545 -2.736 HIS 4 CE1  polymer 1 1 37  ? ? ? 
PRD_000298 N8  N8  N 0 1 Y N N 42.308 70.220 98.280  2.205   -0.923 -3.849 HIS 4 NE2  polymer 1 1 38  ? ? ? 
PRD_000298 N9  N9  N 0 1 N N N 42.842 64.574 102.403 -0.914  3.485  -0.658 PUK 5 N    polymer 1 1 39  ? ? ? 
PRD_000298 C27 C27 C 0 1 N N S 43.482 63.469 103.137 -1.785  4.383  0.105  PUK 5 CA   polymer 1 1 40  ? ? ? 
PRD_000298 C28 C28 C 0 1 N N N 43.611 62.196 102.285 -3.231  4.212  -0.365 PUK 5 C2   polymer 1 1 41  ? ? ? 
PRD_000298 C29 C29 C 0 1 N N N 42.688 63.170 104.407 -1.345  5.831  -0.117 PUK 5 C3   polymer 1 1 42  ? ? ? 
PRD_000298 C30 C30 C 0 1 Y N N 42.296 64.313 105.290 0.034   6.031  0.457  PUK 5 C4   polymer 1 1 43  ? ? ? 
PRD_000298 C31 C31 C 0 1 Y N N 43.114 65.441 105.435 1.149   5.814  -0.331 PUK 5 C5   polymer 1 1 44  ? ? ? 
PRD_000298 C32 C32 C 0 1 Y N N 41.103 64.217 106.015 0.184   6.435  1.771  PUK 5 C6   polymer 1 1 45  ? ? ? 
PRD_000298 C33 C33 C 0 1 Y N N 42.739 66.496 106.255 2.414   5.997  0.196  PUK 5 C7   polymer 1 1 46  ? ? ? 
PRD_000298 C34 C34 C 0 1 Y N N 40.701 65.267 106.852 1.449   6.618  2.297  PUK 5 C8   polymer 1 1 47  ? ? ? 
PRD_000298 C35 C35 C 0 1 Y N N 41.542 66.380 106.963 2.564   6.397  1.511  PUK 5 C9   polymer 1 1 48  ? ? ? 
PRD_000298 N10 N10 N 0 1 N N N 44.392 62.472 101.088 -3.615  2.797  -0.264 PUK 5 N2   polymer 1 1 49  ? ? ? 
PRD_000298 C36 C36 C 0 1 N N S 45.497 61.534 100.867 -5.035  2.612  -0.592 PUK 5 C10  polymer 1 1 50  ? ? ? 
PRD_000298 C37 C37 C 0 1 N N N 46.734 61.953 101.685 -5.562  1.398  0.128  PUK 5 C    polymer 1 1 51  ? ? ? 
PRD_000298 O5  O5  O 0 1 N N N 46.819 63.102 102.169 -4.828  0.751  0.845  PUK 5 O    polymer 1 1 52  ? ? ? 
PRD_000298 C38 C38 C 0 1 N N N 45.797 61.395 99.353  -5.188  2.416  -2.102 PUK 5 C12  polymer 1 1 53  ? ? ? 
PRD_000298 C39 C39 C 0 1 Y N N 46.333 62.671 98.774  -4.560  1.107  -2.504 PUK 5 C13  polymer 1 1 54  ? ? ? 
PRD_000298 C40 C40 C 0 1 Y N N 47.720 62.839 98.635  -5.304  -0.058 -2.464 PUK 5 C14  polymer 1 1 55  ? ? ? 
PRD_000298 C41 C41 C 0 1 Y N N 45.494 63.708 98.408  -3.242  1.071  -2.919 PUK 5 C15  polymer 1 1 56  ? ? ? 
PRD_000298 C42 C42 C 0 1 Y N N 48.243 64.026 98.141  -4.728  -1.259 -2.834 PUK 5 C16  polymer 1 1 57  ? ? ? 
PRD_000298 C43 C43 C 0 1 Y N N 45.983 64.923 97.916  -2.666  -0.130 -3.289 PUK 5 C17  polymer 1 1 58  ? ? ? 
PRD_000298 C44 C44 C 0 1 Y N N 47.374 65.061 97.787  -3.408  -1.296 -3.244 PUK 5 C18  polymer 1 1 59  ? ? ? 
PRD_000298 N11 N11 N 0 1 N N N 47.649 61.002 101.794 -6.850  1.032  -0.023 VAL 6 N    polymer 1 1 60  ? ? ? 
PRD_000298 C45 C45 C 0 1 N N S 48.942 61.219 102.463 -7.364  -0.148 0.677  VAL 6 CA   polymer 1 1 61  ? ? ? 
PRD_000298 C46 C46 C 0 1 N N N 49.993 61.110 101.317 -8.547  -0.702 -0.073 VAL 6 C    polymer 1 1 62  ? ? ? 
PRD_000298 O6  O6  O 0 1 N N N 49.931 60.131 100.530 -9.253  0.038  -0.725 VAL 6 O    polymer 1 1 63  ? ? ? 
PRD_000298 C47 C47 C 0 1 N N N 49.251 60.289 103.644 -7.795  0.246  2.091  VAL 6 CB   polymer 1 1 64  ? ? ? 
PRD_000298 C48 C48 C 0 1 N N N 49.392 58.834 103.265 -8.947  1.250  2.012  VAL 6 CG1  polymer 1 1 65  ? ? ? 
PRD_000298 C49 C49 C 0 1 N N N 50.514 60.731 104.397 -8.256  -1.001 2.850  VAL 6 CG2  polymer 1 1 66  ? ? ? 
PRD_000298 N12 N12 N 0 1 N N N 51.095 61.806 101.443 -8.822  -2.021 -0.019 TYR 7 N    polymer 1 1 67  ? ? ? 
PRD_000298 C50 C50 C 0 1 N N S ?      ?      ?       -9.905  -2.577 -0.834 TYR 7 CA   polymer 1 1 68  ? ? ? 
PRD_000298 C51 C51 C 0 1 N N N ?      ?      ?       -9.424  -2.762 -2.250 TYR 7 C    polymer 1 1 69  ? ? ? 
PRD_000298 O7  O7  O 0 1 N N N ?      ?      ?       -8.292  -2.460 -2.548 TYR 7 O    polymer 1 1 70  ? ? ? 
PRD_000298 C52 C52 C 0 1 N N N ?      ?      ?       -10.332 -3.929 -0.260 TYR 7 CB   polymer 1 1 71  ? ? ? 
PRD_000298 C53 C53 C 0 1 Y N N ?      ?      ?       -10.888 -3.733 1.127  TYR 7 CG   polymer 1 1 72  ? ? ? 
PRD_000298 C54 C54 C 0 1 Y N N ?      ?      ?       -12.215 -3.385 1.296  TYR 7 CD1  polymer 1 1 73  ? ? ? 
PRD_000298 C55 C55 C 0 1 Y N N ?      ?      ?       -10.071 -3.907 2.229  TYR 7 CD2  polymer 1 1 74  ? ? ? 
PRD_000298 C56 C56 C 0 1 Y N N ?      ?      ?       -12.727 -3.205 2.566  TYR 7 CE1  polymer 1 1 75  ? ? ? 
PRD_000298 C57 C57 C 0 1 Y N N ?      ?      ?       -10.578 -3.728 3.501  TYR 7 CE2  polymer 1 1 76  ? ? ? 
PRD_000298 C58 C58 C 0 1 Y N N ?      ?      ?       -11.908 -3.373 3.673  TYR 7 CZ   polymer 1 1 77  ? ? ? 
PRD_000298 O8  O8  O 0 1 N N N ?      ?      ?       -12.409 -3.195 4.924  TYR 7 OH   polymer 1 1 78  ? ? ? 
PRD_000298 O9  O9  O 0 1 N Y N ?      ?      ?       -10.252 -3.262 -3.181 TYR 7 OXT  polymer 1 1 79  ? ? ? 
PRD_000298 H1  H1  H 0 1 N N N ?      ?      ?       10.486  -1.989 2.631  DHI 1 H    polymer 1 1 80  ? ? ? 
PRD_000298 H2  H2  H 0 1 N Y N ?      ?      ?       9.040   -2.797 2.779  DHI 1 H2   polymer 1 1 81  ? ? ? 
PRD_000298 H3  H3  H 0 1 N N N ?      ?      ?       9.263   -3.749 0.606  DHI 1 HA   polymer 1 1 82  ? ? ? 
PRD_000298 H4  H4  H 0 1 N N N ?      ?      ?       11.166  -2.930 -0.814 DHI 1 HB2  polymer 1 1 83  ? ? ? 
PRD_000298 H5  H5  H 0 1 N N N ?      ?      ?       11.850  -2.132 0.622  DHI 1 HB3  polymer 1 1 84  ? ? ? 
PRD_000298 H6  H6  H 0 1 N N N ?      ?      ?       11.462  -5.531 -0.882 DHI 1 HD1  polymer 1 1 85  ? ? ? 
PRD_000298 H7  H7  H 0 1 N N N ?      ?      ?       12.752  -3.762 2.614  DHI 1 HD2  polymer 1 1 86  ? ? ? 
PRD_000298 H8  H8  H 0 1 N N N ?      ?      ?       12.689  -7.341 0.325  DHI 1 HE1  polymer 1 1 87  ? ? ? 
PRD_000298 H9  H9  H 0 1 N N N ?      ?      ?       13.487  -6.242 2.491  DHI 1 HE2  polymer 1 1 88  ? ? ? 
PRD_000298 H10 H10 H 0 1 N N N 36.663 70.638 101.905 8.435   0.354  -1.532 PRO 2 HA   polymer 1 1 89  ? ? ? 
PRD_000298 H11 H11 H 0 1 N N N 38.523 70.568 99.771  6.314   -0.660 -3.022 PRO 2 HB2  polymer 1 1 90  ? ? ? 
PRD_000298 H12 H12 H 0 1 N N N 36.744 70.784 99.656  8.010   -0.639 -3.606 PRO 2 HB3  polymer 1 1 91  ? ? ? 
PRD_000298 H13 H13 H 0 1 N N N 38.871 72.700 99.200  6.494   -2.933 -2.239 PRO 2 HG2  polymer 1 1 92  ? ? ? 
PRD_000298 H14 H14 H 0 1 N N N 37.107 72.853 98.896  7.538   -2.999 -3.698 PRO 2 HG3  polymer 1 1 93  ? ? ? 
PRD_000298 H15 H15 H 0 1 N N N 36.912 74.206 100.713 9.551   -2.679 -2.416 PRO 2 HD2  polymer 1 1 94  ? ? ? 
PRD_000298 H16 H16 H 0 1 N N N 38.675 74.049 101.020 8.587   -3.701 -1.307 PRO 2 HD3  polymer 1 1 95  ? ? ? 
PRD_000298 H17 H17 H 0 1 N N N 38.031 68.717 101.914 5.981   1.347  -1.658 PHE 3 H    polymer 1 1 96  ? ? ? 
PRD_000298 H18 H18 H 0 1 N N N 40.618 69.183 103.381 4.527   0.359  0.725  PHE 3 HA   polymer 1 1 97  ? ? ? 
PRD_000298 H19 H19 H 0 1 N N N 38.588 66.919 103.577 5.438   3.220  0.188  PHE 3 HB2  polymer 1 1 98  ? ? ? 
PRD_000298 H20 H20 H 0 1 N N N 40.202 66.911 104.363 4.272   2.759  1.453  PHE 3 HB3  polymer 1 1 99  ? ? ? 
PRD_000298 H21 H21 H 0 1 N N N 40.326 69.761 105.319 7.773   2.739  0.425  PHE 3 HD1  polymer 1 1 100 ? ? ? 
PRD_000298 H22 H22 H 0 1 N N N 37.156 66.890 105.401 4.985   1.344  3.336  PHE 3 HD2  polymer 1 1 101 ? ? ? 
PRD_000298 H23 H23 H 0 1 N N N 39.348 70.915 107.271 9.634   2.165  1.932  PHE 3 HE1  polymer 1 1 102 ? ? ? 
PRD_000298 H24 H24 H 0 1 N N N 36.197 68.002 107.397 6.846   0.770  4.843  PHE 3 HE2  polymer 1 1 103 ? ? ? 
PRD_000298 H25 H25 H 0 1 N N N 37.292 70.032 108.324 9.170   1.176  4.139  PHE 3 HZ   polymer 1 1 104 ? ? ? 
PRD_000298 H26 H26 H 0 1 N N N 42.271 67.617 102.986 2.329   1.915  0.835  HIS 4 H    polymer 1 1 105 ? ? ? 
PRD_000298 H27 H27 H 0 1 N N N 42.019 66.094 100.423 1.439   2.631  -1.852 HIS 4 HA   polymer 1 1 106 ? ? ? 
PRD_000298 H28 H28 H 0 1 N N N 44.474 67.819 100.967 0.198   0.326  -0.285 HIS 4 HB2  polymer 1 1 107 ? ? ? 
PRD_000298 H29 H29 H 0 1 N N N 44.083 66.869 99.493  -0.532  1.079  -1.724 HIS 4 HB3  polymer 1 1 108 ? ? ? 
PRD_000298 H30 H30 H 0 1 N N N 42.468 69.840 101.382 2.219   -1.265 -0.774 HIS 4 HD1  polymer 1 1 109 ? ? ? 
PRD_000298 H31 H31 H 0 1 N N N 43.273 68.388 97.539  0.777   0.721  -4.089 HIS 4 HD2  polymer 1 1 110 ? ? ? 
PRD_000298 H32 H32 H 0 1 N N N 41.601 71.598 99.750  3.359   -2.358 -2.709 HIS 4 HE1  polymer 1 1 111 ? ? ? 
PRD_000298 H33 H33 H 0 1 N N N 42.069 70.695 97.433  2.464   -1.124 -4.762 HIS 4 HE2  polymer 1 1 112 ? ? ? 
PRD_000298 H34 H34 H 0 1 N N N 41.844 64.592 102.336 -1.180  3.187  -1.542 PUK 5 H    polymer 1 1 113 ? ? ? 
PRD_000298 H35 H35 H 0 1 N N N 44.494 63.782 103.434 -1.717  4.141  1.165  PUK 5 HA   polymer 1 1 114 ? ? ? 
PRD_000298 H36 H36 H 0 1 N N N 44.112 61.413 102.874 -3.890  4.813  0.261  PUK 5 H3   polymer 1 1 115 ? ? ? 
PRD_000298 H37 H37 H 0 1 N N N 42.608 61.850 101.993 -3.317  4.538  -1.402 PUK 5 H4   polymer 1 1 116 ? ? ? 
PRD_000298 H38 H38 H 0 1 N N N 41.761 62.665 104.099 -1.328  6.046  -1.185 PUK 5 H5   polymer 1 1 117 ? ? ? 
PRD_000298 H39 H39 H 0 1 N N N 43.295 62.483 105.015 -2.045  6.504  0.378  PUK 5 H6   polymer 1 1 118 ? ? ? 
PRD_000298 H40 H40 H 0 1 N N N 44.051 65.490 104.900 1.032   5.502  -1.358 PUK 5 H7   polymer 1 1 119 ? ? ? 
PRD_000298 H41 H41 H 0 1 N N N 40.490 63.332 105.929 -0.687  6.609  2.385  PUK 5 H8   polymer 1 1 120 ? ? ? 
PRD_000298 H42 H42 H 0 1 N N N 43.354 67.379 106.342 3.285   5.828  -0.419 PUK 5 H9   polymer 1 1 121 ? ? ? 
PRD_000298 H43 H43 H 0 1 N N N 39.769 65.218 107.396 1.566   6.935  3.323  PUK 5 H10  polymer 1 1 122 ? ? ? 
PRD_000298 H44 H44 H 0 1 N N N 41.252 67.183 107.625 3.552   6.539  1.923  PUK 5 H11  polymer 1 1 123 ? ? ? 
PRD_000298 H45 H45 H 0 1 N N N 43.781 62.430 100.297 -3.030  2.221  -0.851 PUK 5 H12  polymer 1 1 124 ? ? ? 
PRD_000298 H46 H46 H 0 1 N N N 45.185 60.543 101.229 -5.597  3.493  -0.281 PUK 5 H13  polymer 1 1 125 ? ? ? 
PRD_000298 H47 H47 H 0 1 N N N 46.541 60.598 99.209  -6.246  2.406  -2.361 PUK 5 H14  polymer 1 1 126 ? ? ? 
PRD_000298 H48 H48 H 0 1 N N N 44.868 61.128 98.828  -4.693  3.233  -2.626 PUK 5 H15  polymer 1 1 127 ? ? ? 
PRD_000298 H49 H49 H 0 1 N N N 48.387 62.037 98.915  -6.335  -0.029 -2.144 PUK 5 H16  polymer 1 1 128 ? ? ? 
PRD_000298 H50 H50 H 0 1 N N N 44.427 63.575 98.505  -2.662  1.981  -2.955 PUK 5 H17  polymer 1 1 129 ? ? ? 
PRD_000298 H51 H51 H 0 1 N N N 49.310 64.148 98.031  -5.308  -2.169 -2.802 PUK 5 H18  polymer 1 1 130 ? ? ? 
PRD_000298 H52 H52 H 0 1 N N N 45.314 65.726 97.645  -1.636  -0.158 -3.613 PUK 5 H19  polymer 1 1 131 ? ? ? 
PRD_000298 H53 H53 H 0 1 N N N 47.781 65.986 97.406  -2.958  -2.234 -3.532 PUK 5 H20  polymer 1 1 132 ? ? ? 
PRD_000298 H54 H54 H 0 1 N N N 47.454 60.101 101.407 -7.438  1.549  -0.596 VAL 6 H    polymer 1 1 133 ? ? ? 
PRD_000298 H55 H55 H 0 1 N N N 48.970 62.253 102.837 -6.582  -0.906 0.734  VAL 6 HA   polymer 1 1 134 ? ? ? 
PRD_000298 H56 H56 H 0 1 N N N 48.409 60.367 104.348 -6.953  0.699  2.615  VAL 6 HB   polymer 1 1 135 ? ? ? 
PRD_000298 H57 H57 H 0 0 N N N 49.612 58.240 104.164 -9.789  0.796  1.489  VAL 6 HG11 polymer 1 1 136 ? ? ? 
PRD_000298 H58 H58 H 0 0 N N N 48.454 58.481 102.812 -9.254  1.530  3.020  VAL 6 HG12 polymer 1 1 137 ? ? ? 
PRD_000298 H59 H59 H 0 0 N N N 50.213 58.722 102.542 -8.619  2.137  1.472  VAL 6 HG13 polymer 1 1 138 ? ? ? 
PRD_000298 H60 H60 H 0 0 N N N 50.702 60.042 105.234 -9.165  -1.390 2.391  VAL 6 HG21 polymer 1 1 139 ? ? ? 
PRD_000298 H61 H61 H 0 0 N N N 51.373 60.718 103.711 -7.475  -1.760 2.809  VAL 6 HG22 polymer 1 1 140 ? ? ? 
PRD_000298 H62 H62 H 0 0 N N N 50.371 61.750 104.786 -8.455  -0.740 3.889  VAL 6 HG23 polymer 1 1 141 ? ? ? 
PRD_000298 H63 H63 H 0 1 N N N 51.773 62.360 101.926 -8.303  -2.601 0.559  TYR 7 H    polymer 1 1 142 ? ? ? 
PRD_000298 H64 H64 H 0 1 N N N ?      ?      ?       -10.754 -1.894 -0.826 TYR 7 HA   polymer 1 1 143 ? ? ? 
PRD_000298 H65 H65 H 0 1 N N N ?      ?      ?       -11.097 -4.370 -0.899 TYR 7 HB2  polymer 1 1 144 ? ? ? 
PRD_000298 H66 H66 H 0 1 N N N ?      ?      ?       -9.469  -4.594 -0.215 TYR 7 HB3  polymer 1 1 145 ? ? ? 
PRD_000298 H67 H67 H 0 1 N N N ?      ?      ?       -12.853 -3.254 0.434  TYR 7 HD1  polymer 1 1 146 ? ? ? 
PRD_000298 H68 H68 H 0 1 N N N ?      ?      ?       -9.035  -4.183 2.094  TYR 7 HD2  polymer 1 1 147 ? ? ? 
PRD_000298 H69 H69 H 0 1 N N N ?      ?      ?       -13.764 -2.932 2.697  TYR 7 HE1  polymer 1 1 148 ? ? ? 
PRD_000298 H70 H70 H 0 1 N N N ?      ?      ?       -9.939  -3.864 4.361  TYR 7 HE2  polymer 1 1 149 ? ? ? 
PRD_000298 H71 H71 H 0 1 N N N ?      ?      ?       -12.774 -3.999 5.319  TYR 7 HH   polymer 1 1 150 ? ? ? 
PRD_000298 H72 H72 H 0 1 N Y N ?      ?      ?       -9.898  -3.363 -4.075 TYR 7 HXT  polymer 1 1 151 ? ? ? 
# 
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_000298 N1  C1  SING N N 1   
PRD_000298 N1  H1  SING N N 2   
PRD_000298 N1  H2  SING N N 3   
PRD_000298 C1  C2  SING N N 4   
PRD_000298 C1  C3  SING N N 5   
PRD_000298 C1  H3  SING N N 6   
PRD_000298 C2  O1  DOUB N N 7   
PRD_000298 C3  C4  SING N N 8   
PRD_000298 C3  H4  SING N N 9   
PRD_000298 C3  H5  SING N N 10  
PRD_000298 C4  N2  SING Y N 11  
PRD_000298 C4  C5  DOUB Y N 12  
PRD_000298 N2  C6  DOUB Y N 13  
PRD_000298 N2  H6  SING N N 14  
PRD_000298 C5  N3  SING Y N 15  
PRD_000298 C5  H7  SING N N 16  
PRD_000298 C6  N3  SING Y N 17  
PRD_000298 C6  H8  SING N N 18  
PRD_000298 N3  H9  SING N N 19  
PRD_000298 N4  C7  SING N N 20  
PRD_000298 N4  C11 SING N N 21  
PRD_000298 C7  C8  SING N N 22  
PRD_000298 C7  C9  SING N N 23  
PRD_000298 C7  H10 SING N N 24  
PRD_000298 C8  O2  DOUB N N 25  
PRD_000298 C9  C10 SING N N 26  
PRD_000298 C9  H11 SING N N 27  
PRD_000298 C9  H12 SING N N 28  
PRD_000298 C10 C11 SING N N 29  
PRD_000298 C10 H13 SING N N 30  
PRD_000298 C10 H14 SING N N 31  
PRD_000298 C11 H15 SING N N 32  
PRD_000298 C11 H16 SING N N 33  
PRD_000298 N5  C12 SING N N 34  
PRD_000298 N5  H17 SING N N 35  
PRD_000298 C12 C13 SING N N 36  
PRD_000298 C12 C14 SING N N 37  
PRD_000298 C12 H18 SING N N 38  
PRD_000298 C13 O3  DOUB N N 39  
PRD_000298 C14 C15 SING N N 40  
PRD_000298 C14 H19 SING N N 41  
PRD_000298 C14 H20 SING N N 42  
PRD_000298 C15 C16 DOUB Y N 43  
PRD_000298 C15 C17 SING Y N 44  
PRD_000298 C16 C18 SING Y N 45  
PRD_000298 C16 H21 SING N N 46  
PRD_000298 C17 C19 DOUB Y N 47  
PRD_000298 C17 H22 SING N N 48  
PRD_000298 C18 C20 DOUB Y N 49  
PRD_000298 C18 H23 SING N N 50  
PRD_000298 C19 C20 SING Y N 51  
PRD_000298 C19 H24 SING N N 52  
PRD_000298 C20 H25 SING N N 53  
PRD_000298 N6  C21 SING N N 54  
PRD_000298 N6  H26 SING N N 55  
PRD_000298 C21 C22 SING N N 56  
PRD_000298 C21 C23 SING N N 57  
PRD_000298 C21 H27 SING N N 58  
PRD_000298 C22 O4  DOUB N N 59  
PRD_000298 C23 C24 SING N N 60  
PRD_000298 C23 H28 SING N N 61  
PRD_000298 C23 H29 SING N N 62  
PRD_000298 C24 N7  SING Y N 63  
PRD_000298 C24 C25 DOUB Y N 64  
PRD_000298 N7  C26 DOUB Y N 65  
PRD_000298 N7  H30 SING N N 66  
PRD_000298 C25 N8  SING Y N 67  
PRD_000298 C25 H31 SING N N 68  
PRD_000298 C26 N8  SING Y N 69  
PRD_000298 C26 H32 SING N N 70  
PRD_000298 N8  H33 SING N N 71  
PRD_000298 N9  C27 SING N N 72  
PRD_000298 N9  H34 SING N N 73  
PRD_000298 C27 C28 SING N N 74  
PRD_000298 C27 C29 SING N N 75  
PRD_000298 C27 H35 SING N N 76  
PRD_000298 C28 H36 SING N N 77  
PRD_000298 C28 H37 SING N N 78  
PRD_000298 C28 N10 SING N N 79  
PRD_000298 C29 C30 SING N N 80  
PRD_000298 C29 H38 SING N N 81  
PRD_000298 C29 H39 SING N N 82  
PRD_000298 C30 C31 DOUB Y N 83  
PRD_000298 C30 C32 SING Y N 84  
PRD_000298 C31 C33 SING Y N 85  
PRD_000298 C31 H40 SING N N 86  
PRD_000298 C32 C34 DOUB Y N 87  
PRD_000298 C32 H41 SING N N 88  
PRD_000298 C33 C35 DOUB Y N 89  
PRD_000298 C33 H42 SING N N 90  
PRD_000298 C34 C35 SING Y N 91  
PRD_000298 C34 H43 SING N N 92  
PRD_000298 C35 H44 SING N N 93  
PRD_000298 N10 C36 SING N N 94  
PRD_000298 N10 H45 SING N N 95  
PRD_000298 C36 C37 SING N N 96  
PRD_000298 C36 C38 SING N N 97  
PRD_000298 C36 H46 SING N N 98  
PRD_000298 C37 O5  DOUB N N 99  
PRD_000298 C38 C39 SING N N 100 
PRD_000298 C38 H47 SING N N 101 
PRD_000298 C38 H48 SING N N 102 
PRD_000298 C39 C40 DOUB Y N 103 
PRD_000298 C39 C41 SING Y N 104 
PRD_000298 C40 C42 SING Y N 105 
PRD_000298 C40 H49 SING N N 106 
PRD_000298 C41 C43 DOUB Y N 107 
PRD_000298 C41 H50 SING N N 108 
PRD_000298 C42 C44 DOUB Y N 109 
PRD_000298 C42 H51 SING N N 110 
PRD_000298 C43 C44 SING Y N 111 
PRD_000298 C43 H52 SING N N 112 
PRD_000298 C44 H53 SING N N 113 
PRD_000298 N11 C45 SING N N 114 
PRD_000298 N11 H54 SING N N 115 
PRD_000298 C45 C46 SING N N 116 
PRD_000298 C45 C47 SING N N 117 
PRD_000298 C45 H55 SING N N 118 
PRD_000298 C46 O6  DOUB N N 119 
PRD_000298 C47 C48 SING N N 120 
PRD_000298 C47 C49 SING N N 121 
PRD_000298 C47 H56 SING N N 122 
PRD_000298 C48 H57 SING N N 123 
PRD_000298 C48 H58 SING N N 124 
PRD_000298 C48 H59 SING N N 125 
PRD_000298 C49 H60 SING N N 126 
PRD_000298 C49 H61 SING N N 127 
PRD_000298 C49 H62 SING N N 128 
PRD_000298 N12 C50 SING N N 129 
PRD_000298 N12 H63 SING N N 130 
PRD_000298 C50 C51 SING N N 131 
PRD_000298 C50 C52 SING N N 132 
PRD_000298 C50 H64 SING N N 133 
PRD_000298 C51 O7  DOUB N N 134 
PRD_000298 C51 O9  SING N N 135 
PRD_000298 C52 C53 SING N N 136 
PRD_000298 C52 H65 SING N N 137 
PRD_000298 C52 H66 SING N N 138 
PRD_000298 C53 C54 DOUB Y N 139 
PRD_000298 C53 C55 SING Y N 140 
PRD_000298 C54 C56 SING Y N 141 
PRD_000298 C54 H67 SING N N 142 
PRD_000298 C55 C57 DOUB Y N 143 
PRD_000298 C55 H68 SING N N 144 
PRD_000298 C56 C58 DOUB Y N 145 
PRD_000298 C56 H69 SING N N 146 
PRD_000298 C57 C58 SING Y N 147 
PRD_000298 C57 H70 SING N N 148 
PRD_000298 C58 O8  SING N N 149 
PRD_000298 O8  H71 SING N N 150 
PRD_000298 O9  H72 SING N N 151 
PRD_000298 C2  N4  SING N N 152 
PRD_000298 C22 N9  SING N N 153 
PRD_000298 C37 N11 SING N N 154 
PRD_000298 C8  N5  SING N N 155 
PRD_000298 C13 N6  SING N N 156 
PRD_000298 C46 N12 SING N N 157 
# 
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_000298 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)C(C)C)Cc3ccccc3)Cc4[nH+]cnc4)Cc5ccccc5)C7N(C(=O)C(N)Cc6[nH+]cnc6)CCC7"                                                                                                                                                                                                                                                                                      
PRD_000298 InChI            InChI                1.03  "InChI=1S/C58H70N12O9/c1-36(2)51(56(76)68-49(58(78)79)28-40-20-22-44(71)23-21-40)69-52(72)46(26-38-15-8-4-9-16-38)62-33-43(25-37-13-6-3-7-14-37)65-53(73)48(30-42-32-61-35-64-42)66-54(74)47(27-39-17-10-5-11-18-39)67-55(75)50-19-12-24-70(50)57(77)45(59)29-41-31-60-34-63-41/h3-11,13-18,20-23,31-32,34-36,43,45-51,62,71H,12,19,24-30,33,59H2,1-2H3,(H,60,63)(H,61,64)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,72)(H,78,79)/p+2" 
PRD_000298 InChIKey         InChI                1.03  YPXOZWHSLYDQHQ-UHFFFAOYSA-P                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_000298 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CCCN5C(=O)C(N)Cc6c[nH]c[nH+]6)C(=O)NC(Cc7ccc(O)cc7)C(O)=O"                                                                                                                                                                                                                                                         
PRD_000298 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC[CH](Cc2ccccc2)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH]5CCCN5C(=O)C(N)Cc6c[nH]c[nH+]6)C(=O)NC(Cc7ccc(O)cc7)C(O)=O"                                                                                                                                                                                                                                                                
PRD_000298 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc7c[nH]c[nH+]7)N"                                                                                                                                                                                                                                               
PRD_000298 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(Cc2ccccc2)NCC(Cc3ccccc3)NC(=O)C(Cc4c[nH]c[nH+]4)NC(=O)C(Cc5ccccc5)NC(=O)C6CCCN6C(=O)C(Cc7c[nH]c[nH+]7)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_000298 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(1H-imidazol-3-ium-4-yl)alanyl-L-prolyl-L-phenylalanyl-N-[(2R)-1-{[(2S)-1-{[(2R)-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-3-phenylpropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide"                                                                 
PRD_000298 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(1H-imidazol-3-ium-4-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid" 
# 
