data_PRDCC_000266
# 
_chem_comp.id                                    PRD_000266 
_chem_comp.name                                  ? 
_chem_comp.formula                               "C52 H81 N11 O11" 
_chem_comp.formula_weight                        1036.267 
_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_000266 O1  O1  O 0 1 N N N 1.477  22.253 24.517 11.501  2.294  0.121  BOC 1 O1   polymer 1 1 1   ? ? ? 
PRD_000266 C1  C1  C 0 1 N N N 2.236  21.771 23.688 11.149  1.372  -0.587 BOC 1 C    polymer 1 1 2   ? ? ? 
PRD_000266 O2  O2  O 0 1 N N N 2.118  20.475 23.176 12.016  0.824  -1.459 BOC 1 O2   polymer 1 1 3   ? ? ? 
PRD_000266 C2  C2  C 0 1 N N N 1.177  19.550 23.744 13.354  1.386  -1.500 BOC 1 CT   polymer 1 1 4   ? ? ? 
PRD_000266 C3  C3  C 0 1 N N N 1.342  18.249 22.960 14.009  1.243  -0.125 BOC 1 C1   polymer 1 1 5   ? ? ? 
PRD_000266 C4  C4  C 0 1 N N N -0.247 20.083 23.564 14.189  0.640  -2.543 BOC 1 C2   polymer 1 1 6   ? ? ? 
PRD_000266 C5  C5  C 0 1 N N N 1.504  19.325 25.216 13.274  2.867  -1.876 BOC 1 C3   polymer 1 1 7   ? ? ? 
PRD_000266 N1  N1  N 0 1 N N N 3.254  22.427 23.107 9.893   0.893  -0.495 HIS 2 N    polymer 1 1 8   ? ? ? 
PRD_000266 C6  C6  C 0 1 N N S 3.540  23.818 23.404 8.951   1.485  0.458  HIS 2 CA   polymer 1 1 9   ? ? ? 
PRD_000266 C7  C7  C 0 1 N N N 3.652  24.601 22.116 7.899   0.469  0.823  HIS 2 C    polymer 1 1 10  ? ? ? 
PRD_000266 O3  O3  O 0 1 N N N 4.703  25.129 21.769 7.709   -0.490 0.106  HIS 2 O    polymer 1 1 11  ? ? ? 
PRD_000266 C8  C8  C 0 1 N N N 4.822  23.947 24.247 8.283   2.706  -0.176 HIS 2 CB   polymer 1 1 12  ? ? ? 
PRD_000266 C9  C9  C 0 1 Y N N 4.755  23.041 25.448 9.312   3.785  -0.396 HIS 2 CG   polymer 1 1 13  ? ? ? 
PRD_000266 N2  N2  N 1 1 Y N N 3.982  23.321 26.547 9.991   4.007  -1.531 HIS 2 ND1  polymer 1 1 14  ? ? ? 
PRD_000266 C10 C10 C 0 1 Y N N 5.363  21.859 25.697 9.707   4.698  0.511  HIS 2 CD2  polymer 1 1 15  ? ? ? 
PRD_000266 C11 C11 C 0 1 Y N N 4.121  22.337 27.433 10.795  5.020  -1.361 HIS 2 CE1  polymer 1 1 16  ? ? ? 
PRD_000266 N3  N3  N 0 1 Y N N 4.957  21.443 26.941 10.650  5.481  -0.100 HIS 2 NE2  polymer 1 1 17  ? ? ? 
PRD_000266 N4  N4  N 0 1 N N N 2.577  24.632 21.339 7.171   0.627  1.946  PRO 3 N    polymer 1 1 18  ? ? ? 
PRD_000266 C12 C12 C 0 1 N N S 2.698  25.143 19.980 6.192   -0.335 2.474  PRO 3 CA   polymer 1 1 19  ? ? ? 
PRD_000266 C13 C13 C 0 1 N N N 2.955  26.631 19.956 5.104   -0.569 1.459  PRO 3 C    polymer 1 1 20  ? ? ? 
PRD_000266 O4  O4  O 0 1 N N N 2.523  27.428 20.775 5.083   0.076  0.431  PRO 3 O    polymer 1 1 21  ? ? ? 
PRD_000266 C14 C14 C 0 1 N N N 1.355  24.804 19.318 5.591   0.280  3.755  PRO 3 CB   polymer 1 1 22  ? ? ? 
PRD_000266 C15 C15 C 0 1 N N N 0.433  24.529 20.413 5.851   1.798  3.567  PRO 3 CG   polymer 1 1 23  ? ? ? 
PRD_000266 C16 C16 C 0 1 N N N 1.235  24.119 21.612 7.227   1.789  2.851  PRO 3 CD   polymer 1 1 24  ? ? ? 
PRD_000266 N5  N5  N 0 1 N N N 3.660  27.054 18.988 4.153   -1.495 1.691  PHE 4 N    polymer 1 1 25  ? ? ? 
PRD_000266 C17 C17 C 0 1 N N S 4.035  28.378 18.530 3.160   -1.802 0.658  PHE 4 CA   polymer 1 1 26  ? ? ? 
PRD_000266 C18 C18 C 0 1 N N N 3.194  28.843 17.336 1.801   -1.941 1.293  PHE 4 C    polymer 1 1 27  ? ? ? 
PRD_000266 O5  O5  O 0 1 N N N 2.886  28.046 16.442 1.673   -1.798 2.491  PHE 4 O    polymer 1 1 28  ? ? ? 
PRD_000266 C19 C19 C 0 1 N N N 5.486  28.439 18.081 3.536   -3.113 -0.036 PHE 4 CB   polymer 1 1 29  ? ? ? 
PRD_000266 C20 C20 C 0 1 Y N N 6.534  28.288 19.158 4.848   -2.942 -0.756 PHE 4 CG   polymer 1 1 30  ? ? ? 
PRD_000266 C21 C21 C 0 1 Y N N 7.419  29.323 19.418 6.031   -3.288 -0.130 PHE 4 CD1  polymer 1 1 31  ? ? ? 
PRD_000266 C22 C22 C 0 1 Y N N 6.675  27.141 19.914 4.869   -2.444 -2.046 PHE 4 CD2  polymer 1 1 32  ? ? ? 
PRD_000266 C23 C23 C 0 1 Y N N 8.379  29.234 20.394 7.235   -3.132 -0.790 PHE 4 CE1  polymer 1 1 33  ? ? ? 
PRD_000266 C24 C24 C 0 1 Y N N 7.613  27.048 20.913 6.073   -2.287 -2.706 PHE 4 CE2  polymer 1 1 34  ? ? ? 
PRD_000266 C25 C25 C 0 1 Y N N 8.471  28.078 21.138 7.256   -2.629 -2.078 PHE 4 CZ   polymer 1 1 35  ? ? ? 
PRD_000266 N6  N6  N 0 1 N N N 2.920  30.115 17.316 0.726   -2.225 0.530  ALA 5 N    polymer 1 1 36  ? ? ? 
PRD_000266 C26 C26 C 0 1 N N S 2.293  30.758 16.179 -0.595  -2.360 1.147  ALA 5 CA   polymer 1 1 37  ? ? ? 
PRD_000266 C27 C27 C 0 1 N N N 3.002  32.111 15.982 -1.465  -3.237 0.285  ALA 5 C    polymer 1 1 38  ? ? ? 
PRD_000266 O6  O6  O 0 1 N N N 2.502  33.114 16.467 -1.024  -3.704 -0.745 ALA 5 O    polymer 1 1 39  ? ? ? 
PRD_000266 C28 C28 C 0 1 N N N 0.804  30.961 16.316 -1.239  -0.979 1.282  ALA 5 CB   polymer 1 1 40  ? ? ? 
PRD_000266 C29 C29 C 0 1 N N N 8.127  32.276 16.957 -1.592  -7.624 0.254  LOV 6 CD1  polymer 1 1 41  ? ? ? 
PRD_000266 C30 C30 C 0 1 N N N 6.178  33.743 17.673 -1.707  -6.098 -1.722 LOV 6 CD2  polymer 1 1 42  ? ? ? 
PRD_000266 C31 C31 C 0 1 N N N 6.648  32.617 16.763 -1.885  -6.194 -0.205 LOV 6 C1G  polymer 1 1 43  ? ? ? 
PRD_000266 C32 C32 C 0 1 N N N 6.390  32.975 15.300 -3.324  -5.825 0.163  LOV 6 C1B  polymer 1 1 44  ? ? ? 
PRD_000266 C33 C33 C 0 1 N N S 4.899  33.246 14.961 -3.579  -4.357 -0.182 LOV 6 CA   polymer 1 1 45  ? ? ? 
PRD_000266 C34 C34 C 0 1 N N S 4.695  33.692 13.520 -5.050  -4.021 0.069  LOV 6 CS   polymer 1 1 46  ? ? ? 
PRD_000266 N7  N7  N 0 1 N N N 4.119  32.066 15.285 -2.733  -3.504 0.656  LOV 6 N    polymer 1 1 47  ? ? ? 
PRD_000266 O7  O7  O 0 1 N N N 5.282  32.788 12.572 -5.361  -4.248 1.445  LOV 6 OS   polymer 1 1 48  ? ? ? 
PRD_000266 C35 C35 C 0 1 N N N 3.192  33.826 13.195 -5.305  -2.553 -0.276 LOV 6 CT   polymer 1 1 49  ? ? ? 
PRD_000266 C36 C36 C 0 1 N N S 2.850  34.882 12.165 -6.803  -2.258 -0.177 LOV 6 C1   polymer 1 1 50  ? ? ? 
PRD_000266 C37 C37 C 0 1 N N N 1.501  34.543 11.484 -7.247  -2.358 1.283  LOV 6 CB   polymer 1 1 51  ? ? ? 
PRD_000266 C38 C38 C 0 1 N N N 0.328  34.546 12.464 -6.466  -1.345 2.124  LOV 6 CG1  polymer 1 1 52  ? ? ? 
PRD_000266 C39 C39 C 0 1 N N N 1.286  35.457 10.305 -8.743  -2.057 1.383  LOV 6 CG2  polymer 1 1 53  ? ? ? 
PRD_000266 C40 C40 C 0 1 N N N 2.834  36.252 12.794 -7.076  -0.868 -0.692 LOV 6 C    polymer 1 1 54  ? ? ? 
PRD_000266 O8  O8  O 0 1 N N N 2.335  36.440 13.919 -6.156  -0.106 -0.899 LOV 6 O    polymer 1 1 55  ? ? ? 
PRD_000266 N8  N8  N 0 1 N N N 3.414  37.255 12.150 -8.344  -0.472 -0.922 ILE 7 N    polymer 1 1 56  ? ? ? 
PRD_000266 C41 C41 C 0 1 N N S 3.226  38.616 12.667 -8.619  0.913  -1.312 ILE 7 CA   polymer 1 1 57  ? ? ? 
PRD_000266 C42 C42 C 0 1 N N N 1.743  38.961 12.665 -10.000 1.300  -0.849 ILE 7 C    polymer 1 1 58  ? ? ? 
PRD_000266 O9  O9  O 0 1 N N N 1.062  38.672 11.691 -10.804 0.441  -0.553 ILE 7 O    polymer 1 1 59  ? ? ? 
PRD_000266 C43 C43 C 0 1 N N S 4.038  39.667 11.880 -8.538  1.040  -2.834 ILE 7 CB   polymer 1 1 60  ? ? ? 
PRD_000266 C44 C44 C 0 1 N N N 3.808  41.078 12.486 -8.732  2.503  -3.235 ILE 7 CG1  polymer 1 1 61  ? ? ? 
PRD_000266 C45 C45 C 0 1 N N N 3.772  39.648 10.394 -9.632  0.185  -3.477 ILE 7 CG2  polymer 1 1 62  ? ? ? 
PRD_000266 C46 C46 C 0 1 N N N 4.731  42.116 11.890 -7.543  3.330  -2.741 ILE 7 CD1  polymer 1 1 63  ? ? ? 
PRD_000266 N9  N9  N 0 1 N N N 1.293  39.569 13.752 -10.342 2.601  -0.763 HIS 8 N    polymer 1 1 64  ? ? ? 
PRD_000266 C47 C47 C 0 1 N N S -0.068 39.967 13.953 -11.654 2.980  -0.233 HIS 8 CA   polymer 1 1 65  ? ? ? 
PRD_000266 C48 C48 C 0 1 N N N -0.345 41.448 13.696 -12.675 2.934  -1.341 HIS 8 C    polymer 1 1 66  ? ? ? 
PRD_000266 O10 O10 O 0 1 N N N 0.588  42.254 13.844 -12.341 2.618  -2.458 HIS 8 O    polymer 1 1 67  ? ? ? 
PRD_000266 C49 C49 C 0 1 N N N -0.441 39.713 15.442 -11.583 4.398  0.337  HIS 8 CB   polymer 1 1 68  ? ? ? 
PRD_000266 C50 C50 C 0 1 Y N N -1.786 40.193 15.758 -10.654 4.417  1.523  HIS 8 CG   polymer 1 1 69  ? ? ? 
PRD_000266 N10 N10 N 1 1 Y N N -2.900 39.463 15.375 -9.352  4.742  1.500  HIS 8 ND1  polymer 1 1 70  ? ? ? 
PRD_000266 C51 C51 C 0 1 Y N N -2.280 41.245 16.458 -10.986 4.117  2.793  HIS 8 CD2  polymer 1 1 71  ? ? ? 
PRD_000266 C52 C52 C 0 1 Y N N -4.013 40.053 15.780 -8.864  4.649  2.707  HIS 8 CE1  polymer 1 1 72  ? ? ? 
PRD_000266 N11 N11 N 0 1 Y N N -3.648 41.141 16.442 -9.850  4.262  3.544  HIS 8 NE2  polymer 1 1 73  ? ? ? 
PRD_000266 O11 O11 O 0 1 N Y N -1.524 41.778 13.429 -13.955 3.246  -1.086 HIS 8 OXT  polymer 1 1 74  ? ? ? 
PRD_000266 H1  H1  H 0 1 N N N 0.643  17.494 23.350 14.067  0.188  0.143  BOC 1 H11  polymer 1 1 75  ? ? ? 
PRD_000266 H2  H2  H 0 1 N N N 1.128  18.432 21.897 15.014  1.666  -0.156 BOC 1 H12  polymer 1 1 76  ? ? ? 
PRD_000266 H3  H3  H 0 1 N N N 2.374  17.884 23.069 13.415  1.775  0.618  BOC 1 H13  polymer 1 1 77  ? ? ? 
PRD_000266 H4  H4  H 0 1 N N N -0.963 19.371 24.000 13.722  0.741  -3.522 BOC 1 H21  polymer 1 1 78  ? ? ? 
PRD_000266 H5  H5  H 0 1 N N N -0.341 21.055 24.070 15.194  1.062  -2.573 BOC 1 H22  polymer 1 1 79  ? ? ? 
PRD_000266 H6  H6  H 0 1 N N N -0.460 20.206 22.492 14.247  -0.415 -2.275 BOC 1 H23  polymer 1 1 80  ? ? ? 
PRD_000266 H7  H7  H 0 1 N N N 0.782  18.617 25.648 12.679  3.398  -1.133 BOC 1 H31  polymer 1 1 81  ? ? ? 
PRD_000266 H8  H8  H 0 1 N N N 2.520  18.914 25.307 14.278  3.289  -1.906 BOC 1 H32  polymer 1 1 82  ? ? ? 
PRD_000266 H9  H9  H 0 1 N N N 1.446  20.282 25.755 12.807  2.968  -2.856 BOC 1 H33  polymer 1 1 83  ? ? ? 
PRD_000266 H10 H10 H 0 1 N N N 3.832  21.942 22.450 9.612   0.156  -1.060 HIS 2 H    polymer 1 1 84  ? ? ? 
PRD_000266 H11 H11 H 0 1 N N N 2.708  24.237 23.989 9.488   1.791  1.357  HIS 2 HA   polymer 1 1 85  ? ? ? 
PRD_000266 H12 H12 H 0 1 N N N 5.690  23.669 23.631 7.843   2.423  -1.133 HIS 2 HB2  polymer 1 1 86  ? ? ? 
PRD_000266 H13 H13 H 0 1 N N N 4.930  24.988 24.584 7.502   3.079  0.486  HIS 2 HB3  polymer 1 1 87  ? ? ? 
PRD_000266 H14 H14 H 0 1 N N N 3.408  24.132 26.663 9.899   3.495  -2.350 HIS 2 HD1  polymer 1 1 88  ? ? ? 
PRD_000266 H15 H15 H 0 1 N N N 6.043  21.338 25.039 9.349   4.795  1.525  HIS 2 HD2  polymer 1 1 89  ? ? ? 
PRD_000266 H16 H16 H 0 1 N N N 3.631  22.280 28.394 11.465  5.425  -2.105 HIS 2 HE1  polymer 1 1 90  ? ? ? 
PRD_000266 H17 H17 H 0 1 N N N 5.247  20.602 27.398 11.123  6.228  0.298  HIS 2 HE2  polymer 1 1 91  ? ? ? 
PRD_000266 H18 H18 H 0 1 N N N 3.506  24.621 19.447 6.688   -1.277 2.709  PRO 3 HA   polymer 1 1 92  ? ? ? 
PRD_000266 H19 H19 H 0 1 N N N 0.997  25.655 18.720 4.522   0.077  3.816  PRO 3 HB2  polymer 1 1 93  ? ? ? 
PRD_000266 H20 H20 H 0 1 N N N 1.458  23.919 18.672 6.107   -0.093 4.641  PRO 3 HB3  polymer 1 1 94  ? ? ? 
PRD_000266 H21 H21 H 0 1 N N N -0.148 25.433 20.646 5.083   2.251  2.940  PRO 3 HG2  polymer 1 1 95  ? ? ? 
PRD_000266 H22 H22 H 0 1 N N N -0.251 23.717 20.128 5.918   2.305  4.530  PRO 3 HG3  polymer 1 1 96  ? ? ? 
PRD_000266 H23 H23 H 0 1 N N N 1.250  23.024 21.716 8.033   1.668  3.574  PRO 3 HD2  polymer 1 1 97  ? ? ? 
PRD_000266 H24 H24 H 0 1 N N N 0.824  24.569 22.528 7.363   2.708  2.280  PRO 3 HD3  polymer 1 1 98  ? ? ? 
PRD_000266 H25 H25 H 0 1 N N N 4.036  26.320 18.423 4.125   -1.959 2.543  PHE 4 H    polymer 1 1 99  ? ? ? 
PRD_000266 H26 H26 H 0 1 N N N 3.896  29.098 19.349 3.138   -0.996 -0.075 PHE 4 HA   polymer 1 1 100 ? ? ? 
PRD_000266 H27 H27 H 0 1 N N N 5.643  27.634 17.348 3.630   -3.904 0.708  PHE 4 HB2  polymer 1 1 101 ? ? ? 
PRD_000266 H28 H28 H 0 1 N N N 5.644  29.413 17.595 2.759   -3.379 -0.753 PHE 4 HB3  polymer 1 1 102 ? ? ? 
PRD_000266 H29 H29 H 0 1 N N N 7.350  30.228 18.833 6.014   -3.681 0.876  PHE 4 HD1  polymer 1 1 103 ? ? ? 
PRD_000266 H30 H30 H 0 1 N N N 6.032  26.296 19.715 3.945   -2.178 -2.537 PHE 4 HD2  polymer 1 1 104 ? ? ? 
PRD_000266 H31 H31 H 0 1 N N N 9.053  30.058 20.576 8.159   -3.401 -0.301 PHE 4 HE1  polymer 1 1 105 ? ? ? 
PRD_000266 H32 H32 H 0 1 N N N 7.669  26.156 21.520 6.090   -1.898 -3.714 PHE 4 HE2  polymer 1 1 106 ? ? ? 
PRD_000266 H33 H33 H 0 1 N N N 9.228  27.990 21.903 8.197   -2.506 -2.594 PHE 4 HZ   polymer 1 1 107 ? ? ? 
PRD_000266 H34 H34 H 0 1 N N N 3.151  30.670 18.115 0.828   -2.339 -0.428 ALA 5 H    polymer 1 1 108 ? ? ? 
PRD_000266 H35 H35 H 0 1 N N N 2.475  30.150 15.280 -0.491  -2.810 2.135  ALA 5 HA   polymer 1 1 109 ? ? ? 
PRD_000266 H36 H36 H 0 1 N N N 0.416  31.453 15.412 -2.222  -1.079 1.742  ALA 5 HB1  polymer 1 1 110 ? ? ? 
PRD_000266 H37 H37 H 0 1 N N N 0.311  29.986 16.443 -0.610  -0.344 1.906  ALA 5 HB2  polymer 1 1 111 ? ? ? 
PRD_000266 H38 H38 H 0 1 N N N 0.599  31.592 17.193 -1.343  -0.528 0.295  ALA 5 HB3  polymer 1 1 112 ? ? ? 
PRD_000266 H39 H39 H 0 0 N N N 8.408  31.459 16.276 -0.567  -7.886 -0.009 LOV 6 HD11 polymer 1 1 113 ? ? ? 
PRD_000266 H40 H40 H 0 0 N N N 8.739  33.163 16.738 -1.719  -7.692 1.334  LOV 6 HD12 polymer 1 1 114 ? ? ? 
PRD_000266 H41 H41 H 0 0 N N N 8.297  31.961 17.997 -2.280  -8.311 -0.237 LOV 6 HD13 polymer 1 1 115 ? ? ? 
PRD_000266 H42 H42 H 0 0 N N N 5.112  33.943 17.489 -0.682  -6.361 -1.984 LOV 6 HD21 polymer 1 1 116 ? ? ? 
PRD_000266 H43 H43 H 0 0 N N N 6.320  33.449 18.723 -2.395  -6.786 -2.213 LOV 6 HD22 polymer 1 1 117 ? ? ? 
PRD_000266 H44 H44 H 0 0 N N N 6.762  34.651 17.464 -1.916  -5.080 -2.049 LOV 6 HD23 polymer 1 1 118 ? ? ? 
PRD_000266 H45 H45 H 0 1 N N N 6.059  31.719 17.001 -1.197  -5.506 0.286  LOV 6 H1G  polymer 1 1 119 ? ? ? 
PRD_000266 H46 H46 H 0 0 N N N 6.968  33.880 15.060 -4.015  -6.456 -0.396 LOV 6 H1B1 polymer 1 1 120 ? ? ? 
PRD_000266 H47 H47 H 0 0 N N N 6.739  32.140 14.674 -3.476  -5.979 1.232  LOV 6 H1B2 polymer 1 1 121 ? ? ? 
PRD_000266 H48 H48 H 0 1 N N N 4.565  34.069 15.610 -3.341  -4.184 -1.232 LOV 6 HA   polymer 1 1 122 ? ? ? 
PRD_000266 H49 H49 H 0 1 N N N 5.153  34.685 13.403 -5.679  -4.656 -0.555 LOV 6 HS1  polymer 1 1 123 ? ? ? 
PRD_000266 H50 H50 H 0 1 N N N 4.445  31.177 14.964 -3.085  -3.131 1.480  LOV 6 H    polymer 1 1 124 ? ? ? 
PRD_000266 H51 H51 H 0 1 N N N 5.128  33.109 11.691 -4.890  -3.665 2.056  LOV 6 HOS  polymer 1 1 125 ? ? ? 
PRD_000266 H52 H52 H 0 1 N N N 2.837  32.855 12.819 -4.762  -1.916 0.422  LOV 6 HT1  polymer 1 1 126 ? ? ? 
PRD_000266 H53 H53 H 0 1 N N N 2.663  34.074 14.127 -4.962  -2.354 -1.292 LOV 6 HT2  polymer 1 1 127 ? ? ? 
PRD_000266 H54 H54 H 0 1 N N N 3.630  34.869 11.389 -7.356  -2.982 -0.775 LOV 6 H1   polymer 1 1 128 ? ? ? 
PRD_000266 H55 H55 H 0 1 N N N 1.591  33.519 11.092 -7.053  -3.364 1.654  LOV 6 HB   polymer 1 1 129 ? ? ? 
PRD_000266 H56 H56 H 0 0 N N N -0.600 34.300 11.927 -6.581  -0.350 1.694  LOV 6 HG11 polymer 1 1 130 ? ? ? 
PRD_000266 H57 H57 H 0 0 N N N 0.506  33.798 13.251 -6.850  -1.347 3.144  LOV 6 HG12 polymer 1 1 131 ? ? ? 
PRD_000266 H58 H58 H 0 0 N N N 0.234  35.543 12.920 -5.410  -1.617 2.132  LOV 6 HG13 polymer 1 1 132 ? ? ? 
PRD_000266 H59 H59 H 0 0 N N N 0.328  35.215 9.823  -9.291  -2.707 0.700  LOV 6 HG21 polymer 1 1 133 ? ? ? 
PRD_000266 H60 H60 H 0 0 N N N 1.269  36.502 10.649 -9.082  -2.234 2.404  LOV 6 HG22 polymer 1 1 134 ? ? ? 
PRD_000266 H61 H61 H 0 0 N N N 2.104  35.322 9.583  -8.923  -1.015 1.117  LOV 6 HG23 polymer 1 1 135 ? ? ? 
PRD_000266 H62 H62 H 0 1 N N N 3.966  37.089 11.333 -9.074  -1.104 -0.829 ILE 7 H    polymer 1 1 136 ? ? ? 
PRD_000266 H63 H63 H 0 1 N N N 3.575  38.643 13.710 -7.883  1.573  -0.852 ILE 7 HA   polymer 1 1 137 ? ? ? 
PRD_000266 H64 H64 H 0 1 N N N 5.101  39.426 12.026 -7.561  0.696  -3.176 ILE 7 HB   polymer 1 1 138 ? ? ? 
PRD_000266 H65 H65 H 0 0 N N N 2.767  41.379 12.296 -8.799  2.577  -4.321 ILE 7 HG12 polymer 1 1 139 ? ? ? 
PRD_000266 H66 H66 H 0 0 N N N 3.983  41.030 13.571 -9.650  2.884  -2.788 ILE 7 HG13 polymer 1 1 140 ? ? ? 
PRD_000266 H67 H67 H 0 0 N N N 4.382  40.419 9.902  -10.603 0.475  -3.073 ILE 7 HG21 polymer 1 1 141 ? ? ? 
PRD_000266 H68 H68 H 0 0 N N N 4.033  38.660 9.988  -9.627  0.338  -4.556 ILE 7 HG22 polymer 1 1 142 ? ? ? 
PRD_000266 H69 H69 H 0 0 N N N 2.707  39.851 10.210 -9.448  -0.867 -3.258 ILE 7 HG23 polymer 1 1 143 ? ? ? 
PRD_000266 H70 H70 H 0 0 N N N 4.529  43.094 12.350 -7.717  4.383  -2.960 ILE 7 HD11 polymer 1 1 144 ? ? ? 
PRD_000266 H71 H71 H 0 0 N N N 5.776  41.830 12.080 -7.430  3.196  -1.666 ILE 7 HD12 polymer 1 1 145 ? ? ? 
PRD_000266 H72 H72 H 0 0 N N N 4.560  42.179 10.805 -6.635  2.999  -3.246 ILE 7 HD13 polymer 1 1 146 ? ? ? 
PRD_000266 H73 H73 H 0 1 N N N 1.948  39.763 14.482 -9.719  3.286  -1.052 HIS 8 H    polymer 1 1 147 ? ? ? 
PRD_000266 H74 H74 H 0 1 N N N -0.736 39.366 13.319 -11.942 2.286  0.556  HIS 8 HA   polymer 1 1 148 ? ? ? 
PRD_000266 H75 H75 H 0 1 N N N -0.393 38.632 15.641 -11.210 5.080  -0.428 HIS 8 HB2  polymer 1 1 149 ? ? ? 
PRD_000266 H76 H76 H 0 1 N N N 0.283  40.236 16.084 -12.578 4.714  0.650  HIS 8 HB3  polymer 1 1 150 ? ? ? 
PRD_000266 H77 H77 H 0 1 N N N -2.867 38.606 14.862 -8.853  5.003  0.711  HIS 8 HD1  polymer 1 1 151 ? ? ? 
PRD_000266 H78 H78 H 0 1 N N N -1.703 42.021 16.939 -11.960 3.820  3.151  HIS 8 HD2  polymer 1 1 152 ? ? ? 
PRD_000266 H79 H79 H 0 1 N N N -5.023 39.713 15.605 -7.842  4.851  2.989  HIS 8 HE1  polymer 1 1 153 ? ? ? 
PRD_000266 H80 H80 H 0 1 N N N -4.277 41.791 16.868 -9.770  4.116  4.500  HIS 8 HE2  polymer 1 1 154 ? ? ? 
PRD_000266 H81 H81 H 0 1 N Y N -1.581 42.724 13.361 -14.574 3.202  -1.828 HIS 8 HXT  polymer 1 1 155 ? ? ? 
# 
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_000266 O1  C1  DOUB N N 1   
PRD_000266 C1  O2  SING N N 2   
PRD_000266 O2  C2  SING N N 3   
PRD_000266 C2  C3  SING N N 4   
PRD_000266 C2  C4  SING N N 5   
PRD_000266 C2  C5  SING N N 6   
PRD_000266 C3  H1  SING N N 7   
PRD_000266 C3  H2  SING N N 8   
PRD_000266 C3  H3  SING N N 9   
PRD_000266 C4  H4  SING N N 10  
PRD_000266 C4  H5  SING N N 11  
PRD_000266 C4  H6  SING N N 12  
PRD_000266 C5  H7  SING N N 13  
PRD_000266 C5  H8  SING N N 14  
PRD_000266 C5  H9  SING N N 15  
PRD_000266 N1  C6  SING N N 16  
PRD_000266 N1  H10 SING N N 17  
PRD_000266 C6  C7  SING N N 18  
PRD_000266 C6  C8  SING N N 19  
PRD_000266 C6  H11 SING N N 20  
PRD_000266 C7  O3  DOUB N N 21  
PRD_000266 C8  C9  SING N N 22  
PRD_000266 C8  H12 SING N N 23  
PRD_000266 C8  H13 SING N N 24  
PRD_000266 C9  N2  SING Y N 25  
PRD_000266 C9  C10 DOUB Y N 26  
PRD_000266 N2  C11 DOUB Y N 27  
PRD_000266 N2  H14 SING N N 28  
PRD_000266 C10 N3  SING Y N 29  
PRD_000266 C10 H15 SING N N 30  
PRD_000266 C11 N3  SING Y N 31  
PRD_000266 C11 H16 SING N N 32  
PRD_000266 N3  H17 SING N N 33  
PRD_000266 N4  C12 SING N N 34  
PRD_000266 N4  C16 SING N N 35  
PRD_000266 C12 C13 SING N N 36  
PRD_000266 C12 C14 SING N N 37  
PRD_000266 C12 H18 SING N N 38  
PRD_000266 C13 O4  DOUB N N 39  
PRD_000266 C14 C15 SING N N 40  
PRD_000266 C14 H19 SING N N 41  
PRD_000266 C14 H20 SING N N 42  
PRD_000266 C15 C16 SING N N 43  
PRD_000266 C15 H21 SING N N 44  
PRD_000266 C15 H22 SING N N 45  
PRD_000266 C16 H23 SING N N 46  
PRD_000266 C16 H24 SING N N 47  
PRD_000266 N5  C17 SING N N 48  
PRD_000266 N5  H25 SING N N 49  
PRD_000266 C17 C18 SING N N 50  
PRD_000266 C17 C19 SING N N 51  
PRD_000266 C17 H26 SING N N 52  
PRD_000266 C18 O5  DOUB N N 53  
PRD_000266 C19 C20 SING N N 54  
PRD_000266 C19 H27 SING N N 55  
PRD_000266 C19 H28 SING N N 56  
PRD_000266 C20 C21 DOUB Y N 57  
PRD_000266 C20 C22 SING Y N 58  
PRD_000266 C21 C23 SING Y N 59  
PRD_000266 C21 H29 SING N N 60  
PRD_000266 C22 C24 DOUB Y N 61  
PRD_000266 C22 H30 SING N N 62  
PRD_000266 C23 C25 DOUB Y N 63  
PRD_000266 C23 H31 SING N N 64  
PRD_000266 C24 C25 SING Y N 65  
PRD_000266 C24 H32 SING N N 66  
PRD_000266 C25 H33 SING N N 67  
PRD_000266 N6  C26 SING N N 68  
PRD_000266 N6  H34 SING N N 69  
PRD_000266 C26 C27 SING N N 70  
PRD_000266 C26 C28 SING N N 71  
PRD_000266 C26 H35 SING N N 72  
PRD_000266 C27 O6  DOUB N N 73  
PRD_000266 C28 H36 SING N N 74  
PRD_000266 C28 H37 SING N N 75  
PRD_000266 C28 H38 SING N N 76  
PRD_000266 C29 C31 SING N N 77  
PRD_000266 C29 H39 SING N N 78  
PRD_000266 C29 H40 SING N N 79  
PRD_000266 C29 H41 SING N N 80  
PRD_000266 C30 C31 SING N N 81  
PRD_000266 C30 H42 SING N N 82  
PRD_000266 C30 H43 SING N N 83  
PRD_000266 C30 H44 SING N N 84  
PRD_000266 C31 C32 SING N N 85  
PRD_000266 C31 H45 SING N N 86  
PRD_000266 C32 C33 SING N N 87  
PRD_000266 C32 H46 SING N N 88  
PRD_000266 C32 H47 SING N N 89  
PRD_000266 C33 C34 SING N N 90  
PRD_000266 C33 N7  SING N N 91  
PRD_000266 C33 H48 SING N N 92  
PRD_000266 C34 O7  SING N N 93  
PRD_000266 C34 C35 SING N N 94  
PRD_000266 C34 H49 SING N N 95  
PRD_000266 N7  H50 SING N N 96  
PRD_000266 O7  H51 SING N N 97  
PRD_000266 C35 C36 SING N N 98  
PRD_000266 C35 H52 SING N N 99  
PRD_000266 C35 H53 SING N N 100 
PRD_000266 C36 C37 SING N N 101 
PRD_000266 C36 C40 SING N N 102 
PRD_000266 C36 H54 SING N N 103 
PRD_000266 C37 C38 SING N N 104 
PRD_000266 C37 C39 SING N N 105 
PRD_000266 C37 H55 SING N N 106 
PRD_000266 C38 H56 SING N N 107 
PRD_000266 C38 H57 SING N N 108 
PRD_000266 C38 H58 SING N N 109 
PRD_000266 C39 H59 SING N N 110 
PRD_000266 C39 H60 SING N N 111 
PRD_000266 C39 H61 SING N N 112 
PRD_000266 C40 O8  DOUB N N 113 
PRD_000266 N8  C41 SING N N 114 
PRD_000266 N8  H62 SING N N 115 
PRD_000266 C41 C42 SING N N 116 
PRD_000266 C41 C43 SING N N 117 
PRD_000266 C41 H63 SING N N 118 
PRD_000266 C42 O9  DOUB N N 119 
PRD_000266 C43 C44 SING N N 120 
PRD_000266 C43 C45 SING N N 121 
PRD_000266 C43 H64 SING N N 122 
PRD_000266 C44 C46 SING N N 123 
PRD_000266 C44 H65 SING N N 124 
PRD_000266 C44 H66 SING N N 125 
PRD_000266 C45 H67 SING N N 126 
PRD_000266 C45 H68 SING N N 127 
PRD_000266 C45 H69 SING N N 128 
PRD_000266 C46 H70 SING N N 129 
PRD_000266 C46 H71 SING N N 130 
PRD_000266 C46 H72 SING N N 131 
PRD_000266 N9  C47 SING N N 132 
PRD_000266 N9  H73 SING N N 133 
PRD_000266 C47 C48 SING N N 134 
PRD_000266 C47 C49 SING N N 135 
PRD_000266 C47 H74 SING N N 136 
PRD_000266 C48 O10 DOUB N N 137 
PRD_000266 C48 O11 SING N N 138 
PRD_000266 C49 C50 SING N N 139 
PRD_000266 C49 H75 SING N N 140 
PRD_000266 C49 H76 SING N N 141 
PRD_000266 C50 N10 SING Y N 142 
PRD_000266 C50 C51 DOUB Y N 143 
PRD_000266 N10 C52 DOUB Y N 144 
PRD_000266 N10 H77 SING N N 145 
PRD_000266 C51 N11 SING Y N 146 
PRD_000266 C51 H78 SING N N 147 
PRD_000266 C52 N11 SING Y N 148 
PRD_000266 C52 H79 SING N N 149 
PRD_000266 N11 H80 SING N N 150 
PRD_000266 O11 H81 SING N N 151 
PRD_000266 C1  N1  SING N N 152 
PRD_000266 C27 N7  SING N N 153 
PRD_000266 C40 N8  SING N N 154 
PRD_000266 C7  N4  SING N N 155 
PRD_000266 C13 N5  SING N N 156 
PRD_000266 C18 N6  SING N N 157 
PRD_000266 C42 N9  SING N N 158 
# 
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_000266 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc1[nH+]cnc1)C(C)CC)C(C)C)C)Cc2ccccc2)C4N(C(=O)C(NC(=O)OC(C)(C)C)Cc3[nH+]cnc3)CCC4"                                                                                                                                                                                                                                                                                                 
PRD_000266 InChI            InChI                1.03  "InChI=1S/C52H79N11O11/c1-11-31(6)43(48(69)60-40(50(71)72)23-35-26-54-28-56-35)62-45(66)36(30(4)5)24-42(64)37(20-29(2)3)58-44(65)32(7)57-46(67)38(21-33-16-13-12-14-17-33)59-47(68)41-18-15-19-63(41)49(70)39(22-34-25-53-27-55-34)61-51(73)74-52(8,9)10/h12-14,16-17,25-32,36-43,64H,11,15,18-24H2,1-10H3,(H,53,55)(H,54,56)(H,57,67)(H,58,65)(H,59,68)(H,60,69)(H,61,73)(H,62,66)(H,71,72)/p+2/t31-,32-,36-,37+,38+,39+,40-,41-,42+,43?/m0/s1" 
PRD_000266 InChIKey         InChI                1.03  NVVZPFVYYUJFGR-VDWHXIPTSA-P                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_000266 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(O)=O"                                                                                                                                                                                                                                                  
PRD_000266 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](Cc4c[nH]c[nH+]4)C(O)=O"                                                                                                                                                                                                                                                               
PRD_000266 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)O)C(C)C"                                                                                                                                                                                                                                                
PRD_000266 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(CC(C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)C(Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)O)C(C)C"                                                                                                                                                                                                                                                                                             
# 
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_000266 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(tert-butoxycarbonyl)-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-prolyl-L-phenylalanyl-N-[(4R,5R,7S)-7-{[(2R,3S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-3-ium-4-yl)ethyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}-5-hydroxy-2,8-dimethylnonan-4-yl]-L-alaninamide"                                                                                   
PRD_000266 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]propanoic acid" 
# 
