data_PRDCC_001157
# 
_chem_comp.id                                    PRD_001157 
_chem_comp.name                                  Ser-Leu-Phe-His-Phenylalanyl-reduced-peptide-bond-Tyrosyl-Thr-Pro 
_chem_comp.formula                               "C51 H69 N10 O11" 
_chem_comp.formula_weight                        998.154 
_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_001157 N1  N1  N 0 1 N N N 34.531 -2.950  -9.198 -11.811 3.394  0.805  SER 1 N    polymer 1 1 1   ? ? ? 
PRD_001157 C1  C1  C 0 1 N N S 34.686 -4.275  -8.529 -10.662 2.767  1.471  SER 1 CA   polymer 1 1 2   ? ? ? 
PRD_001157 C2  C2  C 0 1 N N N 33.640 -4.499  -7.447 -9.708  2.236  0.432  SER 1 C    polymer 1 1 3   ? ? ? 
PRD_001157 O1  O1  O 0 1 N N N 33.084 -3.545  -6.813 -10.094 2.032  -0.699 SER 1 O    polymer 1 1 4   ? ? ? 
PRD_001157 C3  C3  C 0 1 N N N 36.104 -4.451  -7.914 -11.149 1.615  2.352  SER 1 CB   polymer 1 1 5   ? ? ? 
PRD_001157 O2  O2  O 0 1 N N N 36.697 -3.193  -7.440 -11.962 2.132  3.407  SER 1 OG   polymer 1 1 6   ? ? ? 
PRD_001157 N2  N2  N 0 1 N N N 33.455 -5.783  -7.165 -8.424  1.989  0.761  LEU 2 N    polymer 1 1 7   ? ? ? 
PRD_001157 C4  C4  C 0 1 N N S 32.698 -6.189  -5.966 -7.496  1.473  -0.249 LEU 2 CA   polymer 1 1 8   ? ? ? 
PRD_001157 C5  C5  C 0 1 N N N 33.692 -6.422  -4.801 -6.380  0.723  0.431  LEU 2 C    polymer 1 1 9   ? ? ? 
PRD_001157 O3  O3  O 0 1 N N N 34.869 -6.682  -5.006 -6.361  0.628  1.640  LEU 2 O    polymer 1 1 10  ? ? ? 
PRD_001157 C6  C6  C 0 1 N N N 31.899 -7.464  -6.225 -6.913  2.640  -1.049 LEU 2 CB   polymer 1 1 11  ? ? ? 
PRD_001157 C7  C7  C 0 1 N N N 30.899 -7.318  -7.365 -8.030  3.325  -1.839 LEU 2 CG   polymer 1 1 12  ? ? ? 
PRD_001157 C8  C8  C 0 1 N N N 30.451 -8.676  -7.774 -7.472  4.565  -2.540 LEU 2 CD1  polymer 1 1 13  ? ? ? 
PRD_001157 C9  C9  C 0 1 N N N 29.769 -6.466  -6.931 -8.586  2.355  -2.883 LEU 2 CD2  polymer 1 1 14  ? ? ? 
PRD_001157 N3  N3  N 0 1 N N N 33.201 -6.309  -3.596 -5.402  0.157  -0.304 PHE 3 N    polymer 1 1 15  ? ? ? 
PRD_001157 C10 C10 C 0 1 N N S 33.998 -6.473  -2.406 -4.317  -0.572 0.357  PHE 3 CA   polymer 1 1 16  ? ? ? 
PRD_001157 C11 C11 C 0 1 N N N 33.548 -7.643  -1.573 -3.098  -0.569 -0.529 PHE 3 C    polymer 1 1 17  ? ? ? 
PRD_001157 O4  O4  O 0 1 N N N 32.338 -7.960  -1.541 -3.132  -0.013 -1.606 PHE 3 O    polymer 1 1 18  ? ? ? 
PRD_001157 C12 C12 C 0 1 N N N 33.864 -5.179  -1.577 -4.756  -2.015 0.616  PHE 3 CB   polymer 1 1 19  ? ? ? 
PRD_001157 C13 C13 C 0 1 Y N N 34.510 -3.956  -2.241 -5.899  -2.023 1.598  PHE 3 CG   polymer 1 1 20  ? ? ? 
PRD_001157 C14 C14 C 0 1 Y N N 33.895 -3.285  -3.248 -7.202  -1.953 1.143  PHE 3 CD1  polymer 1 1 21  ? ? ? 
PRD_001157 C15 C15 C 0 1 Y N N 35.703 -3.518  -1.864 -5.644  -2.108 2.954  PHE 3 CD2  polymer 1 1 22  ? ? ? 
PRD_001157 C16 C16 C 0 1 Y N N 34.475 -2.221  -3.856 -8.250  -1.961 2.044  PHE 3 CE1  polymer 1 1 23  ? ? ? 
PRD_001157 C17 C17 C 0 1 Y N N 36.295 -2.418  -2.450 -6.692  -2.116 3.855  PHE 3 CE2  polymer 1 1 24  ? ? ? 
PRD_001157 C18 C18 C 0 1 Y N N 35.702 -1.819  -3.511 -7.995  -2.040 3.401  PHE 3 CZ   polymer 1 1 25  ? ? ? 
PRD_001157 N4  N4  N 0 1 N N N 34.443 -8.225  -0.805 -1.969  -1.185 -0.123 HIS 4 N    polymer 1 1 26  ? ? ? 
PRD_001157 C19 C19 C 0 1 N N S 34.235 -9.477  -0.126 -0.784  -1.182 -0.984 HIS 4 CA   polymer 1 1 27  ? ? ? 
PRD_001157 C20 C20 C 0 1 N N N 34.915 -9.437  1.225  0.080   -2.371 -0.653 HIS 4 C    polymer 1 1 28  ? ? ? 
PRD_001157 O5  O5  O 0 1 N N N 35.582 -10.398 1.630  -0.261  -3.145 0.217  HIS 4 O    polymer 1 1 29  ? ? ? 
PRD_001157 C21 C21 C 0 1 N N N 34.774 -10.594 -0.975 0.010   0.105  -0.754 HIS 4 CB   polymer 1 1 30  ? ? ? 
PRD_001157 C22 C22 C 0 1 Y N N 34.220 -10.624 -2.342 -0.809  1.288  -1.201 HIS 4 CG   polymer 1 1 31  ? ? ? 
PRD_001157 N5  N5  N 1 1 Y N N 34.788 -9.961  -3.426 -1.589  2.048  -0.417 HIS 4 ND1  polymer 1 1 32  ? ? ? 
PRD_001157 C23 C23 C 0 1 Y N N 33.083 -11.180 -2.794 -0.883  1.771  -2.455 HIS 4 CD2  polymer 1 1 33  ? ? ? 
PRD_001157 C24 C24 C 0 1 Y N N 34.048 -10.175 -4.500 -2.148  2.980  -1.140 HIS 4 CE1  polymer 1 1 34  ? ? ? 
PRD_001157 N6  N6  N 0 1 Y N N 33.021 -10.923 -4.143 -1.733  2.843  -2.418 HIS 4 NE2  polymer 1 1 35  ? ? ? 
PRD_001157 C25 C25 C 0 1 Y N N 33.649 -12.839 3.393  5.382   1.189  -1.706 22G 5 CD1  polymer 1 1 36  ? ? ? 
PRD_001157 C26 C26 C 0 1 Y N N 33.826 -13.760 2.338  4.681   2.380  -1.698 22G 5 CE1  polymer 1 1 37  ? ? ? 
PRD_001157 C27 C27 C 0 1 Y N N 34.477 -14.920 2.600  3.418   2.444  -2.266 22G 5 CZ   polymer 1 1 38  ? ? ? 
PRD_001157 O6  O6  O 0 1 N N N 34.631 -15.869 1.661  2.727   3.614  -2.261 22G 5 OH   polymer 1 1 39  ? ? ? 
PRD_001157 C28 C28 C 0 1 Y N N 34.943 -15.190 3.906  2.860   1.311  -2.841 22G 5 CE2  polymer 1 1 40  ? ? ? 
PRD_001157 C29 C29 C 0 1 Y N N 34.801 -14.235 4.917  3.565   0.122  -2.846 22G 5 CD2  polymer 1 1 41  ? ? ? 
PRD_001157 C30 C30 C 0 1 Y N N 34.106 -13.075 4.636  4.824   0.062  -2.279 22G 5 CG   polymer 1 1 42  ? ? ? 
PRD_001157 C31 C31 C 0 1 N N N 33.997 -12.066 5.723  5.593   -1.235 -2.291 22G 5 CB   polymer 1 1 43  ? ? ? 
PRD_001157 C32 C32 C 0 1 N N S 35.003 -10.878 5.517  5.392   -1.959 -0.959 22G 5 C2   polymer 1 1 44  ? ? ? 
PRD_001157 C33 C33 C 0 1 N N N 36.419 -11.375 5.277  5.941   -1.113 0.161  22G 5 C    polymer 1 1 45  ? ? ? 
PRD_001157 O7  O7  O 0 1 N N N 36.962 -11.354 4.229  5.209   -0.740 1.054  22G 5 O    polymer 1 1 46  ? ? ? 
PRD_001157 N7  N7  N 0 1 N N N 34.595 -10.083 4.391  3.958   -2.192 -0.739 22G 5 NAA  polymer 1 1 47  ? ? ? 
PRD_001157 C34 C34 C 0 1 N N N 35.040 -8.653  4.477  3.521   -3.434 -1.391 22G 5 CAN  polymer 1 1 48  ? ? ? 
PRD_001157 C35 C35 C 0 1 N N S 35.763 -8.122  3.207  2.072   -3.731 -1.000 22G 5 CA   polymer 1 1 49  ? ? ? 
PRD_001157 N8  N8  N 0 1 N N N 34.910 -8.297  2.007  1.232   -2.575 -1.322 22G 5 N    polymer 1 1 50  ? ? ? 
PRD_001157 C36 C36 C 0 1 N N N 36.082 -6.688  3.389  1.576   -4.954 -1.775 22G 5 CAO  polymer 1 1 51  ? ? ? 
PRD_001157 C37 C37 C 0 1 Y N N 36.755 -5.963  2.308  0.193   -5.321 -1.302 22G 5 CAS  polymer 1 1 52  ? ? ? 
PRD_001157 C38 C38 C 0 1 Y N N 36.477 -4.611  2.103  -0.917  -4.771 -1.916 22G 5 CAH  polymer 1 1 53  ? ? ? 
PRD_001157 C39 C39 C 0 1 Y N N 37.147 -3.921  1.124  -2.185  -5.107 -1.481 22G 5 CAF  polymer 1 1 54  ? ? ? 
PRD_001157 C40 C40 C 0 1 Y N N 38.177 -4.481  0.368  -2.344  -5.995 -0.433 22G 5 CAE  polymer 1 1 55  ? ? ? 
PRD_001157 C41 C41 C 0 1 Y N N 38.488 -5.823  0.575  -1.234  -6.546 0.180  22G 5 CAG  polymer 1 1 56  ? ? ? 
PRD_001157 C42 C42 C 0 1 Y N N 37.791 -6.517  1.587  0.034   -6.214 -0.259 22G 5 CAI  polymer 1 1 57  ? ? ? 
PRD_001157 N9  N9  N 0 1 N N N 37.022 -11.759 6.534  7.244   -0.770 0.170  THR 6 N    polymer 1 1 58  ? ? ? 
PRD_001157 C43 C43 C 0 1 N N S 38.300 -12.472 6.467  7.778   0.053  1.259  THR 6 CA   polymer 1 1 59  ? ? ? 
PRD_001157 C44 C44 C 0 1 N N N 38.040 -13.931 6.753  8.999   0.792  0.777  THR 6 C    polymer 1 1 60  ? ? ? 
PRD_001157 O8  O8  O 0 1 N N N 37.523 -14.276 7.804  9.753   0.267  -0.014 THR 6 O    polymer 1 1 61  ? ? ? 
PRD_001157 C45 C45 C 0 1 N N R 39.330 -11.826 7.406  8.157   -0.845 2.438  THR 6 CB   polymer 1 1 62  ? ? ? 
PRD_001157 O9  O9  O 0 1 N N N 40.591 -12.495 7.279  7.031   -1.643 2.810  THR 6 OG1  polymer 1 1 63  ? ? ? 
PRD_001157 C46 C46 C 0 1 N N N 38.903 -11.819 8.850  8.581   0.023  3.624  THR 6 CG2  polymer 1 1 64  ? ? ? 
PRD_001157 N10 N10 N 0 1 N N N 38.393 -14.793 5.796  9.254   2.037  1.227  PRO 7 N    polymer 1 1 65  ? ? ? 
PRD_001157 C47 C47 C 0 1 N N S 38.077 -16.189 5.930  10.347  2.906  0.768  PRO 7 CA   polymer 1 1 66  ? ? ? 
PRD_001157 C48 C48 C 0 1 N N N 38.886 -16.885 6.977  11.676  2.259  1.066  PRO 7 C    polymer 1 1 67  ? ? ? 
PRD_001157 O10 O10 O 0 1 N N N 38.498 -17.890 7.634  11.714  1.179  1.606  PRO 7 O    polymer 1 1 68  ? ? ? 
PRD_001157 C49 C49 C 0 1 N N N 38.452 -16.804 4.568  10.228  4.238  1.539  PRO 7 CB   polymer 1 1 69  ? ? ? 
PRD_001157 C50 C50 C 0 1 N N N 39.003 -15.761 3.737  8.740   4.254  1.976  PRO 7 CG   polymer 1 1 70  ? ? ? 
PRD_001157 C51 C51 C 0 1 N N N 38.848 -14.440 4.443  8.478   2.755  2.254  PRO 7 CD   polymer 1 1 71  ? ? ? 
PRD_001157 O11 O11 O 0 1 N Y N 40.027 -16.453 7.127  12.816  2.882  0.730  PRO 7 OXT  polymer 1 1 72  ? ? ? 
PRD_001157 H1  H1  H 0 1 N N N 35.236 -2.846  -9.899 -12.301 2.728  0.226  SER 1 H    polymer 1 1 73  ? ? ? 
PRD_001157 H2  H2  H 0 1 N Y N 33.628 -2.895  -9.623 -12.434 3.814  1.478  SER 1 H2   polymer 1 1 74  ? ? ? 
PRD_001157 H3  H3  H 0 1 N N N 34.557 -5.060  -9.289 -10.153 3.506  2.089  SER 1 HA   polymer 1 1 75  ? ? ? 
PRD_001157 H4  H4  H 0 1 N N N 36.031 -5.144  -7.063 -11.735 0.920  1.750  SER 1 HB2  polymer 1 1 76  ? ? ? 
PRD_001157 H5  H5  H 0 1 N N N 36.765 -4.881  -8.681 -10.291 1.093  2.776  SER 1 HB3  polymer 1 1 77  ? ? ? 
PRD_001157 H6  H6  H 0 1 N N N 37.558 -3.365  -7.077 -12.306 1.456  4.006  SER 1 HG   polymer 1 1 78  ? ? ? 
PRD_001157 H7  H7  H 0 1 N N N 33.833 -6.482  -7.772 -8.115  2.152  1.665  LEU 2 H    polymer 1 1 79  ? ? ? 
PRD_001157 H8  H8  H 0 1 N N N 32.003 -5.386  -5.679 -8.028  0.801  -0.922 LEU 2 HA   polymer 1 1 80  ? ? ? 
PRD_001157 H9  H9  H 0 1 N N N 32.601 -8.273  -6.476 -6.458  3.357  -0.367 LEU 2 HB2  polymer 1 1 81  ? ? ? 
PRD_001157 H10 H10 H 0 1 N N N 31.350 -7.726  -5.308 -6.158  2.265  -1.740 LEU 2 HB3  polymer 1 1 82  ? ? ? 
PRD_001157 H11 H11 H 0 1 N N N 31.406 -6.837  -8.215 -8.828  3.621  -1.157 LEU 2 HG   polymer 1 1 83  ? ? ? 
PRD_001157 H12 H12 H 0 0 N N N 29.727 -8.591  -8.598 -6.675  4.269  -3.221 LEU 2 HD11 polymer 1 1 84  ? ? ? 
PRD_001157 H13 H13 H 0 0 N N N 31.319 -9.263  -8.108 -8.268  5.054  -3.102 LEU 2 HD12 polymer 1 1 85  ? ? ? 
PRD_001157 H14 H14 H 0 0 N N N 29.976 -9.178  -6.919 -7.077  5.256  -1.796 LEU 2 HD13 polymer 1 1 86  ? ? ? 
PRD_001157 H15 H15 H 0 0 N N N 29.049 -6.363  -7.756 -7.788  2.059  -3.565 LEU 2 HD21 polymer 1 1 87  ? ? ? 
PRD_001157 H16 H16 H 0 0 N N N 29.271 -6.930  -6.066 -8.983  1.472  -2.384 LEU 2 HD22 polymer 1 1 88  ? ? ? 
PRD_001157 H17 H17 H 0 0 N N N 30.147 -5.473  -6.648 -9.382  2.843  -3.446 LEU 2 HD23 polymer 1 1 89  ? ? ? 
PRD_001157 H18 H18 H 0 1 N N N 32.229 -6.099  -3.494 -5.417  0.233  -1.271 PHE 3 H    polymer 1 1 90  ? ? ? 
PRD_001157 H19 H19 H 0 1 N N N 35.055 -6.609  -2.677 -4.080  -0.089 1.304  PHE 3 HA   polymer 1 1 91  ? ? ? 
PRD_001157 H20 H20 H 0 1 N N N 32.794 -4.970  -1.429 -5.078  -2.470 -0.320 PHE 3 HB2  polymer 1 1 92  ? ? ? 
PRD_001157 H21 H21 H 0 1 N N N 34.345 -5.340  -0.601 -3.920  -2.581 1.026  PHE 3 HB3  polymer 1 1 93  ? ? ? 
PRD_001157 H22 H22 H 0 1 N N N 32.917 -3.607  -3.574 -7.402  -1.892 0.083  PHE 3 HD1  polymer 1 1 94  ? ? ? 
PRD_001157 H23 H23 H 0 1 N N N 36.227 -4.037  -1.075 -4.626  -2.167 3.310  PHE 3 HD2  polymer 1 1 95  ? ? ? 
PRD_001157 H24 H24 H 0 1 N N N 33.938 -1.691  -4.629 -9.269  -1.906 1.689  PHE 3 HE1  polymer 1 1 96  ? ? ? 
PRD_001157 H25 H25 H 0 1 N N N 37.228 -2.035  -2.064 -6.493  -2.182 4.915  PHE 3 HE2  polymer 1 1 97  ? ? ? 
PRD_001157 H26 H26 H 0 1 N N N 36.206 -1.039  -4.062 -8.814  -2.046 4.105  PHE 3 HZ   polymer 1 1 98  ? ? ? 
PRD_001157 H27 H27 H 0 1 N N N 35.325 -7.768  -0.685 -1.942  -1.630 0.738  HIS 4 H    polymer 1 1 99  ? ? ? 
PRD_001157 H28 H28 H 0 1 N N N 33.158 -9.639  0.028  -1.093  -1.237 -2.028 HIS 4 HA   polymer 1 1 100 ? ? ? 
PRD_001157 H29 H29 H 0 1 N N N 35.866 -10.480 -1.046 0.243   0.204  0.307  HIS 4 HB2  polymer 1 1 101 ? ? ? 
PRD_001157 H30 H30 H 0 1 N N N 34.536 -11.549 -0.483 0.937   0.068  -1.327 HIS 4 HB3  polymer 1 1 102 ? ? ? 
PRD_001157 H31 H31 H 0 1 N N N 35.622 -9.411  -3.397 -1.719  1.923  0.536  HIS 4 HD1  polymer 1 1 103 ? ? ? 
PRD_001157 H32 H32 H 0 1 N N N 32.357 -11.725 -2.209 -0.369  1.387  -3.324 HIS 4 HD2  polymer 1 1 104 ? ? ? 
PRD_001157 H33 H33 H 0 1 N N N 34.248 -9.803  -5.494 -2.826  3.737  -0.776 HIS 4 HE1  polymer 1 1 105 ? ? ? 
PRD_001157 H34 H34 H 0 1 N N N 32.306 -11.253 -4.760 -1.988  3.402  -3.169 HIS 4 HE2  polymer 1 1 106 ? ? ? 
PRD_001157 H35 H35 H 0 1 N N N 33.129 -11.913 3.195  6.368   1.141  -1.267 22G 5 H1   polymer 1 1 107 ? ? ? 
PRD_001157 H36 H36 H 0 1 N Y N 33.452 -13.546 1.348  5.117   3.261  -1.250 22G 5 H25  polymer 1 1 108 ? ? ? 
PRD_001157 H37 H37 H 0 1 N N N 35.109 -16.603 2.028  2.887   4.169  -3.036 22G 5 H3   polymer 1 1 109 ? ? ? 
PRD_001157 H38 H38 H 0 1 N N N 35.411 -16.138 4.124  1.876   1.357  -3.284 22G 5 H4   polymer 1 1 110 ? ? ? 
PRD_001157 H39 H39 H 0 1 N N N 35.225 -14.401 5.896  3.131   -0.760 -3.293 22G 5 H5   polymer 1 1 111 ? ? ? 
PRD_001157 H40 H40 H 0 1 N N N 32.972 -11.667 5.737  5.232   -1.863 -3.105 22G 5 H6   polymer 1 1 112 ? ? ? 
PRD_001157 H41 H41 H 0 1 N N N 34.214 -12.554 6.685  6.653   -1.027 -2.435 22G 5 H7   polymer 1 1 113 ? ? ? 
PRD_001157 H42 H42 H 0 1 N N N 34.996 -10.263 6.429  5.916   -2.915 -0.982 22G 5 H8   polymer 1 1 114 ? ? ? 
PRD_001157 H43 H43 H 0 1 N N N 33.597 -10.101 4.335  3.412   -1.405 -1.055 22G 5 H10  polymer 1 1 115 ? ? ? 
PRD_001157 H44 H44 H 0 1 N N N 35.730 -8.559  5.329  3.590   -3.320 -2.473 22G 5 H12  polymer 1 1 116 ? ? ? 
PRD_001157 H45 H45 H 0 1 N N N 34.152 -8.028  4.653  4.160   -4.257 -1.071 22G 5 H13  polymer 1 1 117 ? ? ? 
PRD_001157 H46 H46 H 0 1 N N N 36.696 -8.689  3.076  2.018   -3.933 0.069  22G 5 HA   polymer 1 1 118 ? ? ? 
PRD_001157 H47 H47 H 0 1 N N N 34.298 -7.550  1.749  1.505   -1.956 -2.018 22G 5 H2   polymer 1 1 119 ? ? ? 
PRD_001157 H48 H48 H 0 1 N N N 36.727 -6.612  4.277  1.546   -4.721 -2.840 22G 5 H18  polymer 1 1 120 ? ? ? 
PRD_001157 H49 H49 H 0 1 N N N 35.131 -6.169  3.581  2.253   -5.791 -1.605 22G 5 H19  polymer 1 1 121 ? ? ? 
PRD_001157 H50 H50 H 0 1 N N N 35.739 -4.110  2.712  -0.793  -4.077 -2.734 22G 5 H20  polymer 1 1 122 ? ? ? 
PRD_001157 H51 H51 H 0 1 N N N 36.864 -2.897  0.930  -3.052  -4.677 -1.960 22G 5 H21  polymer 1 1 123 ? ? ? 
PRD_001157 H52 H52 H 0 1 N N N 38.718 -3.891  -0.357 -3.335  -6.255 -0.091 22G 5 H22  polymer 1 1 124 ? ? ? 
PRD_001157 H53 H53 H 0 1 N N N 39.240 -6.318  -0.021 -1.358  -7.240 0.998  22G 5 H23  polymer 1 1 125 ? ? ? 
PRD_001157 H54 H54 H 0 1 N N N 38.084 -7.533  1.808  0.901   -6.644 0.221  22G 5 H24  polymer 1 1 126 ? ? ? 
PRD_001157 H55 H55 H 0 1 N N N 36.587 -11.548 7.409  7.829   -1.068 -0.544 THR 6 H    polymer 1 1 127 ? ? ? 
PRD_001157 H56 H56 H 0 1 N N N 38.690 -12.393 5.441  7.021   0.770  1.577  THR 6 HA   polymer 1 1 128 ? ? ? 
PRD_001157 H57 H57 H 0 1 N N N 39.453 -10.780 7.088  8.983   -1.495 2.149  THR 6 HB   polymer 1 1 129 ? ? ? 
PRD_001157 H58 H58 H 0 1 N N N 41.224 -12.092 7.861  6.707   -2.220 2.105  THR 6 HG1  polymer 1 1 130 ? ? ? 
PRD_001157 H59 H59 H 0 0 N N N 39.684 -11.344 9.462  7.732   0.618  3.961  THR 6 HG21 polymer 1 1 131 ? ? ? 
PRD_001157 H60 H60 H 0 0 N N N 37.964 -11.255 8.952  8.923   -0.616 4.438  THR 6 HG22 polymer 1 1 132 ? ? ? 
PRD_001157 H61 H61 H 0 0 N N N 38.748 -12.853 9.191  9.391   0.686  3.318  THR 6 HG23 polymer 1 1 133 ? ? ? 
PRD_001157 H62 H62 H 0 1 N N N 37.003 -16.336 6.119  10.254  3.086  -0.303 PRO 7 HA   polymer 1 1 134 ? ? ? 
PRD_001157 H63 H63 H 0 1 N N N 39.199 -17.599 4.712  10.885  4.240  2.409  PRO 7 HB2  polymer 1 1 135 ? ? ? 
PRD_001157 H64 H64 H 0 1 N N N 37.555 -17.225 4.090  10.448  5.083  0.886  PRO 7 HB3  polymer 1 1 136 ? ? ? 
PRD_001157 H65 H65 H 0 1 N N N 40.070 -15.959 3.555  8.604   4.850  2.879  PRO 7 HG2  polymer 1 1 137 ? ? ? 
PRD_001157 H66 H66 H 0 1 N N N 38.466 -15.732 2.777  8.100   4.616  1.171  PRO 7 HG3  polymer 1 1 138 ? ? ? 
PRD_001157 H67 H67 H 0 1 N N N 38.102 -13.813 3.934  7.417   2.530  2.155  PRO 7 HD2  polymer 1 1 139 ? ? ? 
PRD_001157 H68 H68 H 0 1 N N N 39.809 -13.906 4.483  8.832   2.489  3.251  PRO 7 HD3  polymer 1 1 140 ? ? ? 
PRD_001157 H69 H69 H 0 1 N Y N 40.485 -16.984 7.768  13.643  2.428  0.940  PRO 7 HXT  polymer 1 1 141 ? ? ? 
# 
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_001157 N1  C1  SING N N 1   
PRD_001157 N1  H1  SING N N 2   
PRD_001157 N1  H2  SING N N 3   
PRD_001157 C1  C2  SING N N 4   
PRD_001157 C1  C3  SING N N 5   
PRD_001157 C1  H3  SING N N 6   
PRD_001157 C2  O1  DOUB N N 7   
PRD_001157 C3  O2  SING N N 8   
PRD_001157 C3  H4  SING N N 9   
PRD_001157 C3  H5  SING N N 10  
PRD_001157 O2  H6  SING N N 11  
PRD_001157 N2  C4  SING N N 12  
PRD_001157 N2  H7  SING N N 13  
PRD_001157 C4  C5  SING N N 14  
PRD_001157 C4  C6  SING N N 15  
PRD_001157 C4  H8  SING N N 16  
PRD_001157 C5  O3  DOUB N N 17  
PRD_001157 C6  C7  SING N N 18  
PRD_001157 C6  H9  SING N N 19  
PRD_001157 C6  H10 SING N N 20  
PRD_001157 C7  C8  SING N N 21  
PRD_001157 C7  C9  SING N N 22  
PRD_001157 C7  H11 SING N N 23  
PRD_001157 C8  H12 SING N N 24  
PRD_001157 C8  H13 SING N N 25  
PRD_001157 C8  H14 SING N N 26  
PRD_001157 C9  H15 SING N N 27  
PRD_001157 C9  H16 SING N N 28  
PRD_001157 C9  H17 SING N N 29  
PRD_001157 N3  C10 SING N N 30  
PRD_001157 N3  H18 SING N N 31  
PRD_001157 C10 C11 SING N N 32  
PRD_001157 C10 C12 SING N N 33  
PRD_001157 C10 H19 SING N N 34  
PRD_001157 C11 O4  DOUB N N 35  
PRD_001157 C12 C13 SING N N 36  
PRD_001157 C12 H20 SING N N 37  
PRD_001157 C12 H21 SING N N 38  
PRD_001157 C13 C14 DOUB Y N 39  
PRD_001157 C13 C15 SING Y N 40  
PRD_001157 C14 C16 SING Y N 41  
PRD_001157 C14 H22 SING N N 42  
PRD_001157 C15 C17 DOUB Y N 43  
PRD_001157 C15 H23 SING N N 44  
PRD_001157 C16 C18 DOUB Y N 45  
PRD_001157 C16 H24 SING N N 46  
PRD_001157 C17 C18 SING Y N 47  
PRD_001157 C17 H25 SING N N 48  
PRD_001157 C18 H26 SING N N 49  
PRD_001157 N4  C19 SING N N 50  
PRD_001157 N4  H27 SING N N 51  
PRD_001157 C19 C20 SING N N 52  
PRD_001157 C19 C21 SING N N 53  
PRD_001157 C19 H28 SING N N 54  
PRD_001157 C20 O5  DOUB N N 55  
PRD_001157 C21 C22 SING N N 56  
PRD_001157 C21 H29 SING N N 57  
PRD_001157 C21 H30 SING N N 58  
PRD_001157 C22 N5  SING Y N 59  
PRD_001157 C22 C23 DOUB Y N 60  
PRD_001157 N5  C24 DOUB Y N 61  
PRD_001157 N5  H31 SING N N 62  
PRD_001157 C23 N6  SING Y N 63  
PRD_001157 C23 H32 SING N N 64  
PRD_001157 C24 N6  SING Y N 65  
PRD_001157 C24 H33 SING N N 66  
PRD_001157 N6  H34 SING N N 67  
PRD_001157 C40 C41 DOUB Y N 68  
PRD_001157 C40 C39 SING Y N 69  
PRD_001157 C41 C42 SING Y N 70  
PRD_001157 C39 C38 DOUB Y N 71  
PRD_001157 C42 C37 DOUB Y N 72  
PRD_001157 O6  C27 SING N N 73  
PRD_001157 N8  C35 SING N N 74  
PRD_001157 C38 C37 SING Y N 75  
PRD_001157 C37 C36 SING N N 76  
PRD_001157 C26 C27 DOUB Y N 77  
PRD_001157 C26 C25 SING Y N 78  
PRD_001157 C27 C28 SING Y N 79  
PRD_001157 C35 C36 SING N N 80  
PRD_001157 C35 C34 SING N N 81  
PRD_001157 C25 C30 DOUB Y N 82  
PRD_001157 C28 C29 DOUB Y N 83  
PRD_001157 O7  C33 DOUB N N 84  
PRD_001157 N7  C34 SING N N 85  
PRD_001157 N7  C32 SING N N 86  
PRD_001157 C30 C29 SING Y N 87  
PRD_001157 C30 C31 SING N N 88  
PRD_001157 C33 C32 SING N N 89  
PRD_001157 C32 C31 SING N N 90  
PRD_001157 C25 H35 SING N N 91  
PRD_001157 C26 H36 SING N N 92  
PRD_001157 O6  H37 SING N N 93  
PRD_001157 C28 H38 SING N N 94  
PRD_001157 C29 H39 SING N N 95  
PRD_001157 C31 H40 SING N N 96  
PRD_001157 C31 H41 SING N N 97  
PRD_001157 C32 H42 SING N N 98  
PRD_001157 N7  H43 SING N N 99  
PRD_001157 C34 H44 SING N N 100 
PRD_001157 C34 H45 SING N N 101 
PRD_001157 C35 H46 SING N N 102 
PRD_001157 N8  H47 SING N N 103 
PRD_001157 C36 H48 SING N N 104 
PRD_001157 C36 H49 SING N N 105 
PRD_001157 C38 H50 SING N N 106 
PRD_001157 C39 H51 SING N N 107 
PRD_001157 C40 H52 SING N N 108 
PRD_001157 C41 H53 SING N N 109 
PRD_001157 C42 H54 SING N N 110 
PRD_001157 N9  C43 SING N N 111 
PRD_001157 N9  H55 SING N N 112 
PRD_001157 C43 C44 SING N N 113 
PRD_001157 C43 C45 SING N N 114 
PRD_001157 C43 H56 SING N N 115 
PRD_001157 C44 O8  DOUB N N 116 
PRD_001157 C45 O9  SING N N 117 
PRD_001157 C45 C46 SING N N 118 
PRD_001157 C45 H57 SING N N 119 
PRD_001157 O9  H58 SING N N 120 
PRD_001157 C46 H59 SING N N 121 
PRD_001157 C46 H60 SING N N 122 
PRD_001157 C46 H61 SING N N 123 
PRD_001157 N10 C47 SING N N 124 
PRD_001157 N10 C51 SING N N 125 
PRD_001157 C47 C48 SING N N 126 
PRD_001157 C47 C49 SING N N 127 
PRD_001157 C47 H62 SING N N 128 
PRD_001157 C48 O10 DOUB N N 129 
PRD_001157 C48 O11 SING N N 130 
PRD_001157 C49 C50 SING N N 131 
PRD_001157 C49 H63 SING N N 132 
PRD_001157 C49 H64 SING N N 133 
PRD_001157 C50 C51 SING N N 134 
PRD_001157 C50 H65 SING N N 135 
PRD_001157 C50 H66 SING N N 136 
PRD_001157 C51 H67 SING N N 137 
PRD_001157 C51 H68 SING N N 138 
PRD_001157 O11 H69 SING N N 139 
PRD_001157 C2  N2  SING N N 140 
PRD_001157 C5  N3  SING N N 141 
PRD_001157 C11 N4  SING N N 142 
PRD_001157 C20 N8  SING N N 143 
PRD_001157 C33 N9  SING N N 144 
PRD_001157 C44 N10 SING N N 145 
# 
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_001157 SMILES           ACDLabs              12.01 "O=C(N1C(C(=O)O)CCC1)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)CC(C)C)Cc2ccccc2)Cc3[nH+]cnc3)Cc4ccccc4)Cc5ccc(O)cc5)C(O)C"                                                                                                                                                                                                                                                                                                             
PRD_001157 InChI            InChI                1.03  "InChI=1S/C51H68N10O11/c1-30(2)21-40(57-45(65)38(52)28-62)48(68)58-41(24-33-13-8-5-9-14-33)49(69)59-42(25-35-26-53-29-55-35)47(67)56-36(22-32-11-6-4-7-12-32)27-54-39(23-34-16-18-37(64)19-17-34)46(66)60-44(31(3)63)50(70)61-20-10-15-43(61)51(71)72/h4-9,11-14,16-19,26,29-31,36,38-44,54,62-64H,10,15,20-25,27-28,52H2,1-3H3,(H,53,55)(H,56,67)(H,57,65)(H,58,68)(H,59,69)(H,60,66)(H,71,72)/p+1/t31-,36-,38+,39+,40+,41-,42+,43+,44+/m1/s1" 
PRD_001157 InChIKey         InChI                1.03  LNFBWKLGGLPEJK-YHQMPCQASA-O                                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_001157 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H](CN[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(O)=O)Cc5ccccc5"                                                                                                                                                                                                                                                                  
PRD_001157 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](N)CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N[CH](CN[CH](Cc3ccc(O)cc3)C(=O)N[CH]([CH](C)O)C(=O)N4CCC[CH]4C(O)=O)Cc5ccccc5"                                                                                                                                                                                                                                                                                 
PRD_001157 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O"                                                                                                                                                                                                                                                                       
PRD_001157 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(Cc3ccccc3)CNC(Cc4ccc(cc4)O)C(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)O)NC(=O)C(CO)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_001157 "SYSTEMATIC NAME" ACDLabs              12.01 "L-seryl-L-leucyl-L-phenylalanyl-N-[(2R)-1-{[(2S)-1-({(2R,3R)-1-[(2S)-2-carboxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl}amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino}-3-phenylpropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide"                                                                              
PRD_001157 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidine-2-carboxylic acid" 
# 
