data_PRDCC_000827
# 
_chem_comp.id                                    PRD_000827 
_chem_comp.name                                  "SHKIDNLD peptide" 
_chem_comp.formula                               "C39 H64 N12 O14" 
_chem_comp.formula_weight                        924.997 
_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_000827 N1  N1  N 0 1 N N N -9.740  53.841 15.661 3.747  2.727  -0.475 SER 1 N    polymer 1 1 1   ? ? ? 
PRD_000827 C1  C1  C 0 1 N N S -10.270 53.874 17.022 4.568  1.818  0.356  SER 1 CA   polymer 1 1 2   ? ? ? 
PRD_000827 C2  C2  C 0 1 N N N -9.654  52.763 17.876 4.614  0.466  -0.309 SER 1 C    polymer 1 1 3   ? ? ? 
PRD_000827 O1  O1  O 0 1 N N N -10.270 52.259 18.819 4.591  0.375  -1.518 SER 1 O    polymer 1 1 4   ? ? ? 
PRD_000827 C3  C3  C 0 1 N N N -11.809 53.815 17.009 3.939  1.685  1.745  SER 1 CB   polymer 1 1 5   ? ? ? 
PRD_000827 O2  O2  O 0 1 N N N -12.289 52.796 16.144 4.692  0.752  2.522  SER 1 OG   polymer 1 1 6   ? ? ? 
PRD_000827 N2  N2  N 0 1 N N N -8.416  52.411 17.535 4.683  -0.650 0.467  HIS 2 N    polymer 1 1 7   ? ? ? 
PRD_000827 C4  C4  C 0 1 N N S -7.632  51.332 18.181 4.728  -1.945 -0.242 HIS 2 CA   polymer 1 1 8   ? ? ? 
PRD_000827 C5  C5  C 0 1 N N N -8.272  49.944 18.333 3.712  -2.872 0.373  HIS 2 C    polymer 1 1 9   ? ? ? 
PRD_000827 O3  O3  O 0 1 N N N -8.221  49.364 19.415 3.429  -2.786 1.549  HIS 2 O    polymer 1 1 10  ? ? ? 
PRD_000827 C6  C6  C 0 1 N N N -7.009  51.767 19.526 6.125  -2.554 -0.108 HIS 2 CB   polymer 1 1 11  ? ? ? 
PRD_000827 C7  C7  C 0 1 Y N N -5.676  51.120 19.796 7.126  -1.678 -0.817 HIS 2 CG   polymer 1 1 12  ? ? ? 
PRD_000827 N3  N3  N 1 1 Y N N -4.541  51.843 20.109 7.874  -0.720 -0.252 HIS 2 ND1  polymer 1 1 13  ? ? ? 
PRD_000827 C8  C8  C 0 1 Y N N -5.290  49.820 19.760 7.428  -1.724 -2.128 HIS 2 CD2  polymer 1 1 14  ? ? ? 
PRD_000827 C9  C9  C 0 1 Y N N -3.519  51.019 20.268 8.626  -0.167 -1.164 HIS 2 CE1  polymer 1 1 15  ? ? ? 
PRD_000827 N4  N4  N 0 1 Y N N -3.949  49.784 20.067 8.378  -0.764 -2.349 HIS 2 NE2  polymer 1 1 16  ? ? ? 
PRD_000827 N5  N5  N 0 1 N N N -8.827  49.397 17.253 3.115  -3.812 -0.419 LYS 3 N    polymer 1 1 17  ? ? ? 
PRD_000827 C10 C10 C 0 1 N N S -9.363  48.017 17.268 2.130  -4.683 0.260  LYS 3 CA   polymer 1 1 18  ? ? ? 
PRD_000827 C11 C11 C 0 1 N N N -8.841  47.285 16.055 0.852  -4.680 -0.538 LYS 3 C    polymer 1 1 19  ? ? ? 
PRD_000827 O4  O4  O 0 1 N N N -8.577  47.948 15.061 0.882  -4.587 -1.747 LYS 3 O    polymer 1 1 20  ? ? ? 
PRD_000827 C12 C12 C 0 1 N N N -10.890 48.086 17.166 1.857  -4.150 1.668  LYS 3 CB   polymer 1 1 21  ? ? ? 
PRD_000827 C13 C13 C 0 1 N N N -11.591 48.915 18.258 1.217  -2.764 1.573  LYS 3 CG   polymer 1 1 22  ? ? ? 
PRD_000827 C14 C14 C 0 1 N N N -11.470 48.313 19.658 1.084  -2.166 2.975  LYS 3 CD   polymer 1 1 23  ? ? ? 
PRD_000827 C15 C15 C 0 1 N N N -12.261 49.215 20.613 0.443  -0.780 2.879  LYS 3 CE   polymer 1 1 24  ? ? ? 
PRD_000827 N6  N6  N 1 1 N N N -12.068 48.826 22.007 0.315  -0.206 4.226  LYS 3 NZ   polymer 1 1 25  ? ? ? 
PRD_000827 N7  N7  N 0 1 N N N -8.749  45.948 16.047 -0.337 -4.785 0.116  ILE 4 N    polymer 1 1 26  ? ? ? 
PRD_000827 C16 C16 C 0 1 N N S -8.322  45.249 14.803 -1.554 -4.778 -0.720 ILE 4 CA   polymer 1 1 27  ? ? ? 
PRD_000827 C17 C17 C 0 1 N N N -9.182  45.668 13.586 -2.544 -3.806 -0.131 ILE 4 C    polymer 1 1 28  ? ? ? 
PRD_000827 O5  O5  O 0 1 N N N -8.669  45.795 12.469 -2.577 -3.606 1.065  ILE 4 O    polymer 1 1 29  ? ? ? 
PRD_000827 C18 C18 C 0 1 N N S -8.281  43.657 14.898 -2.166 -6.180 -0.746 ILE 4 CB   polymer 1 1 30  ? ? ? 
PRD_000827 C19 C19 C 0 1 N N N -6.996  43.098 14.297 -3.353 -6.201 -1.710 ILE 4 CG1  polymer 1 1 31  ? ? ? 
PRD_000827 C20 C20 C 0 1 N N N -9.315  42.961 14.004 -2.643 -6.555 0.659  ILE 4 CG2  polymer 1 1 32  ? ? ? 
PRD_000827 C21 C21 C 0 1 N N N -5.884  42.941 15.296 -2.857 -5.949 -3.135 ILE 4 CD1  polymer 1 1 33  ? ? ? 
PRD_000827 N8  N8  N 0 1 N N N -10.479 45.895 13.818 -3.404 -3.155 -0.969 ASP 5 N    polymer 1 1 34  ? ? ? 
PRD_000827 C22 C22 C 0 1 N N S -11.422 46.063 12.701 -4.345 -2.219 -0.313 ASP 5 CA   polymer 1 1 35  ? ? ? 
PRD_000827 C23 C23 C 0 1 N N N -11.663 47.522 12.470 -4.274 -0.890 -1.019 ASP 5 C    polymer 1 1 36  ? ? ? 
PRD_000827 O6  O6  O 0 1 N N N -12.389 47.840 11.541 -4.063 -0.837 -2.212 ASP 5 O    polymer 1 1 37  ? ? ? 
PRD_000827 C24 C24 C 0 1 N N N -12.792 45.327 12.877 -3.953 -2.043 1.155  ASP 5 CB   polymer 1 1 38  ? ? ? 
PRD_000827 C25 C25 C 0 1 N N N -13.495 45.692 14.192 -4.958 -1.153 1.840  ASP 5 CG   polymer 1 1 39  ? ? ? 
PRD_000827 O7  O7  O 0 1 N N N -14.652 45.294 14.372 -5.974 -0.837 1.268  ASP 5 OD1  polymer 1 1 40  ? ? ? 
PRD_000827 O8  O8  O 0 1 N N N -12.884 46.340 15.077 -4.724 -0.711 3.086  ASP 5 OD2  polymer 1 1 41  ? ? ? 
PRD_000827 N9  N9  N 0 1 N N N -11.073 48.379 13.317 -4.450 0.252  -0.299 ASN 6 N    polymer 1 1 42  ? ? ? 
PRD_000827 C26 C26 C 0 1 N N S -11.099 49.836 13.126 -4.372 1.523  -1.045 ASN 6 CA   polymer 1 1 43  ? ? ? 
PRD_000827 C27 C27 C 0 1 N N N -9.826  50.396 13.791 -3.466 2.470  -0.301 ASN 6 C    polymer 1 1 44  ? ? ? 
PRD_000827 O9  O9  O 0 1 N N N -9.798  50.680 14.998 -3.369 2.412  0.907  ASN 6 O    polymer 1 1 45  ? ? ? 
PRD_000827 C28 C28 C 0 1 N N N -12.377 50.464 13.705 -5.769 2.135  -1.162 ASN 6 CB   polymer 1 1 46  ? ? ? 
PRD_000827 C29 C29 C 0 1 N N N -12.712 51.875 13.101 -6.643 1.236  -1.999 ASN 6 CG   polymer 1 1 47  ? ? ? 
PRD_000827 O10 O10 O 0 1 N N N -11.863 52.563 12.549 -6.192 0.207  -2.456 ASN 6 OD1  polymer 1 1 48  ? ? ? 
PRD_000827 N10 N10 N 0 1 N N N -13.966 52.282 13.237 -7.925 1.576  -2.239 ASN 6 ND2  polymer 1 1 49  ? ? ? 
PRD_000827 N11 N11 N 0 1 N N N -8.763  50.500 12.989 -2.757 3.396  -1.012 LEU 7 N    polymer 1 1 50  ? ? ? 
PRD_000827 C30 C30 C 0 1 N N S -7.420  50.758 13.517 -1.892 4.289  -0.207 LEU 7 CA   polymer 1 1 51  ? ? ? 
PRD_000827 C31 C31 C 0 1 N N N -7.371  52.193 14.034 -0.501 4.264  -0.787 LEU 7 C    polymer 1 1 52  ? ? ? 
PRD_000827 O11 O11 O 0 1 N N N -6.645  52.491 15.003 -0.335 4.121  -1.980 LEU 7 O    polymer 1 1 53  ? ? ? 
PRD_000827 C32 C32 C 0 1 N N N -6.364  50.492 12.429 -1.854 3.798  1.241  LEU 7 CB   polymer 1 1 54  ? ? ? 
PRD_000827 C33 C33 C 0 1 N N N -5.880  49.032 12.187 -3.114 4.266  1.972  LEU 7 CG   polymer 1 1 55  ? ? ? 
PRD_000827 C34 C34 C 0 1 N N N -4.665  48.971 11.221 -3.167 3.624  3.360  LEU 7 CD1  polymer 1 1 56  ? ? ? 
PRD_000827 C35 C35 C 0 1 N N N -5.515  48.293 13.504 -3.083 5.789  2.117  LEU 7 CD2  polymer 1 1 57  ? ? ? 
PRD_000827 N12 N12 N 0 1 N N N -8.192  53.060 13.408 0.566  4.403  0.047  ASP 8 N    polymer 1 1 58  ? ? ? 
PRD_000827 C36 C36 C 0 1 N N S -8.341  54.483 13.787 1.902  4.371  -0.580 ASP 8 CA   polymer 1 1 59  ? ? ? 
PRD_000827 C37 C37 C 0 1 N N N -8.781  54.667 15.238 2.784  3.426  0.195  ASP 8 C    polymer 1 1 60  ? ? ? 
PRD_000827 O12 O12 O 0 1 N N N -8.262  55.537 15.946 2.638  3.286  1.391  ASP 8 O    polymer 1 1 61  ? ? ? 
PRD_000827 C38 C38 C 0 1 N N N -9.339  55.198 12.851 2.514  5.773  -0.553 ASP 8 CB   polymer 1 1 62  ? ? ? 
PRD_000827 C39 C39 C 0 1 N N N -8.697  55.666 11.535 1.693  6.697  -1.416 ASP 8 CG   polymer 1 1 63  ? ? ? 
PRD_000827 O13 O13 O 0 1 N N N -7.442  55.696 11.425 0.718  6.276  -1.993 ASP 8 OD1  polymer 1 1 64  ? ? ? 
PRD_000827 O14 O14 O 0 1 N N N -9.462  56.006 10.602 2.045  7.986  -1.543 ASP 8 OD2  polymer 1 1 65  ? ? ? 
PRD_000827 H1  H1  H 0 1 N N N -10.112 53.171 15.019 3.886  2.822  -1.431 SER 1 H    polymer 1 1 66  ? ? ? 
PRD_000827 H2  H2  H 0 1 N N N -9.985  54.834 17.478 5.578  2.216  0.446  SER 1 HA   polymer 1 1 67  ? ? ? 
PRD_000827 H3  H3  H 0 1 N N N -12.167 53.614 18.030 3.944  2.657  2.240  SER 1 HB2  polymer 1 1 68  ? ? ? 
PRD_000827 H4  H4  H 0 1 N N N -12.200 54.785 16.668 2.913  1.332  1.647  SER 1 HB3  polymer 1 1 69  ? ? ? 
PRD_000827 H5  H5  H 0 1 N N N -13.239 52.788 16.160 4.350  0.618  3.416  SER 1 HG   polymer 1 1 70  ? ? ? 
PRD_000827 H6  H6  H 0 1 N N N -7.982  52.913 16.786 4.702  -0.598 1.435  HIS 2 H    polymer 1 1 71  ? ? ? 
PRD_000827 H7  H7  H 0 1 N N N -6.769  51.168 17.518 4.494  -1.793 -1.295 HIS 2 HA   polymer 1 1 72  ? ? ? 
PRD_000827 H8  H8  H 0 1 N N N -6.872  52.858 19.512 6.390  -2.628 0.947  HIS 2 HB2  polymer 1 1 73  ? ? ? 
PRD_000827 H9  H9  H 0 1 N N N -7.701  51.495 20.337 6.132  -3.549 -0.554 HIS 2 HB3  polymer 1 1 74  ? ? ? 
PRD_000827 H10 H10 H 0 1 N N N -4.499  52.838 20.201 7.860  -0.476 0.687  HIS 2 HD1  polymer 1 1 75  ? ? ? 
PRD_000827 H11 H11 H 0 1 N N N -5.918  48.971 19.533 7.003  -2.390 -2.864 HIS 2 HD2  polymer 1 1 76  ? ? ? 
PRD_000827 H12 H12 H 0 1 N N N -2.508  51.305 20.519 9.331  0.634  -0.998 HIS 2 HE1  polymer 1 1 77  ? ? ? 
PRD_000827 H13 H13 H 0 1 N N N -3.390  48.957 20.128 8.798  -0.554 -3.198 HIS 2 HE2  polymer 1 1 78  ? ? ? 
PRD_000827 H14 H14 H 0 1 N N N -8.883  49.932 16.410 3.322  -3.901 -1.363 LYS 3 H    polymer 1 1 79  ? ? ? 
PRD_000827 H15 H15 H 0 1 N N N -9.069  47.493 18.189 2.521  -5.699 0.321  LYS 3 HA   polymer 1 1 80  ? ? ? 
PRD_000827 H16 H16 H 0 1 N N N -11.145 48.526 16.191 1.181  -4.828 2.189  LYS 3 HB2  polymer 1 1 81  ? ? ? 
PRD_000827 H17 H17 H 0 1 N N N -11.280 47.059 17.218 2.796  -4.079 2.218  LYS 3 HB3  polymer 1 1 82  ? ? ? 
PRD_000827 H18 H18 H 0 1 N N N -11.144 49.920 18.272 1.842  -2.115 0.959  LYS 3 HG2  polymer 1 1 83  ? ? ? 
PRD_000827 H19 H19 H 0 1 N N N -12.658 48.992 18.004 0.229  -2.850 1.120  LYS 3 HG3  polymer 1 1 84  ? ? ? 
PRD_000827 H20 H20 H 0 1 N N N -11.889 47.296 19.668 0.458  -2.814 3.588  LYS 3 HD2  polymer 1 1 85  ? ? ? 
PRD_000827 H21 H21 H 0 1 N N N -10.414 48.278 19.962 2.071  -2.079 3.428  LYS 3 HD3  polymer 1 1 86  ? ? ? 
PRD_000827 H22 H22 H 0 1 N N N -11.924 50.254 20.483 1.068  -0.132 2.266  LYS 3 HE2  polymer 1 1 87  ? ? ? 
PRD_000827 H23 H23 H 0 1 N N N -13.331 49.143 20.368 -0.545 -0.866 2.426  LYS 3 HE3  polymer 1 1 88  ? ? ? 
PRD_000827 H24 H24 H 0 1 N N N -12.597 49.434 22.599 -0.264 -0.806 4.794  LYS 3 HZ1  polymer 1 1 89  ? ? ? 
PRD_000827 H25 H25 H 0 1 N N N -12.377 47.884 22.136 1.229  -0.125 4.645  LYS 3 HZ2  polymer 1 1 90  ? ? ? 
PRD_000827 H26 H26 H 0 1 N N N -11.098 48.894 22.241 -0.108 0.708  4.163  LYS 3 HZ3  polymer 1 1 91  ? ? ? 
PRD_000827 H27 H27 H 0 1 N N N -8.965  45.423 16.870 -0.383 -4.860 1.082  ILE 4 H    polymer 1 1 92  ? ? ? 
PRD_000827 H28 H28 H 0 1 N N N -7.292  45.568 14.585 -1.299 -4.470 -1.734 ILE 4 HA   polymer 1 1 93  ? ? ? 
PRD_000827 H29 H29 H 0 1 N N N -8.395  43.341 15.945 -1.416 -6.898 -1.078 ILE 4 HB   polymer 1 1 94  ? ? ? 
PRD_000827 H30 H30 H 0 0 N N N -7.215  42.111 13.863 -3.843 -7.173 -1.663 ILE 4 HG12 polymer 1 1 95  ? ? ? 
PRD_000827 H31 H31 H 0 0 N N N -6.657  43.781 13.504 -4.063 -5.422 -1.430 ILE 4 HG13 polymer 1 1 96  ? ? ? 
PRD_000827 H32 H32 H 0 0 N N N -9.228  41.871 14.122 -3.393 -5.837 0.991  ILE 4 HG21 polymer 1 1 97  ? ? ? 
PRD_000827 H33 H33 H 0 0 N N N -10.326 43.281 14.295 -3.079 -7.554 0.640  ILE 4 HG22 polymer 1 1 98  ? ? ? 
PRD_000827 H34 H34 H 0 0 N N N -9.133  43.232 12.954 -1.797 -6.540 1.346  ILE 4 HG23 polymer 1 1 99  ? ? ? 
PRD_000827 H35 H35 H 0 0 N N N -4.994  42.535 14.794 -3.703 -5.964 -3.823 ILE 4 HD11 polymer 1 1 100 ? ? ? 
PRD_000827 H36 H36 H 0 0 N N N -5.643  43.921 15.733 -2.367 -4.977 -3.183 ILE 4 HD12 polymer 1 1 101 ? ? ? 
PRD_000827 H37 H37 H 0 0 N N N -6.201  42.252 16.093 -2.148 -6.727 -3.416 ILE 4 HD13 polymer 1 1 102 ? ? ? 
PRD_000827 H38 H38 H 0 1 N N N -10.811 45.951 14.759 -3.397 -3.295 -1.929 ASP 5 H    polymer 1 1 103 ? ? ? 
PRD_000827 H39 H39 H 0 1 N N N -10.953 45.653 11.794 -5.359 -2.615 -0.379 ASP 5 HA   polymer 1 1 104 ? ? ? 
PRD_000827 H40 H40 H 0 1 N N N -13.449 45.601 12.039 -3.935 -3.016 1.646  ASP 5 HB2  polymer 1 1 105 ? ? ? 
PRD_000827 H41 H41 H 0 1 N N N -12.613 44.242 12.863 -2.964 -1.587 1.215  ASP 5 HB3  polymer 1 1 106 ? ? ? 
PRD_000827 H42 H42 H 0 1 N N N -13.445 46.447 15.836 -5.398 -0.142 3.484  ASP 5 HD2  polymer 1 1 107 ? ? ? 
PRD_000827 H43 H43 H 0 1 N N N -10.594 48.010 14.114 -4.618 0.231  0.656  ASN 6 H    polymer 1 1 108 ? ? ? 
PRD_000827 H44 H44 H 0 1 N N N -11.057 50.063 12.050 -3.967 1.338  -2.040 ASN 6 HA   polymer 1 1 109 ? ? ? 
PRD_000827 H45 H45 H 0 1 N N N -13.221 49.788 13.500 -6.203 2.242  -0.169 ASN 6 HB2  polymer 1 1 110 ? ? ? 
PRD_000827 H46 H46 H 0 1 N N N -12.250 50.572 14.792 -5.698 3.115  -1.635 ASN 6 HB3  polymer 1 1 111 ? ? ? 
PRD_000827 H47 H47 H 0 0 N N N -14.243 53.176 12.883 -8.285 2.399  -1.873 ASN 6 HD21 polymer 1 1 112 ? ? ? 
PRD_000827 H48 H48 H 0 0 N N N -14.635 51.696 13.693 -8.487 0.997  -2.777 ASN 6 HD22 polymer 1 1 113 ? ? ? 
PRD_000827 H49 H49 H 0 1 N N N -8.887  50.399 12.002 -2.816 3.464  -1.977 LEU 7 H    polymer 1 1 114 ? ? ? 
PRD_000827 H50 H50 H 0 1 N N N -7.226  50.078 14.360 -2.284 5.306  -0.241 LEU 7 HA   polymer 1 1 115 ? ? ? 
PRD_000827 H51 H51 H 0 1 N N N -6.782  50.855 11.478 -1.809 2.709  1.255  LEU 7 HB2  polymer 1 1 116 ? ? ? 
PRD_000827 H52 H52 H 0 1 N N N -5.476  51.087 12.689 -0.973 4.204  1.739  LEU 7 HB3  polymer 1 1 117 ? ? ? 
PRD_000827 H53 H53 H 0 1 N N N -6.708  48.482 11.715 -3.995 3.973  1.402  LEU 7 HG   polymer 1 1 118 ? ? ? 
PRD_000827 H54 H54 H 0 0 N N N -4.360  47.924 11.081 -2.286 3.917  3.930  LEU 7 HD11 polymer 1 1 119 ? ? ? 
PRD_000827 H55 H55 H 0 0 N N N -4.947  49.404 10.250 -4.065 3.957  3.880  LEU 7 HD12 polymer 1 1 120 ? ? ? 
PRD_000827 H56 H56 H 0 0 N N N -3.828  49.543 11.648 -3.189 2.539  3.257  LEU 7 HD13 polymer 1 1 121 ? ? ? 
PRD_000827 H57 H57 H 0 0 N N N -5.181  47.271 13.271 -2.202 6.083  2.687  LEU 7 HD21 polymer 1 1 122 ? ? ? 
PRD_000827 H58 H58 H 0 0 N N N -4.706  48.835 14.016 -3.045 6.247  1.128  LEU 7 HD22 polymer 1 1 123 ? ? ? 
PRD_000827 H59 H59 H 0 0 N N N -6.399  48.250 14.157 -3.981 6.123  2.637  LEU 7 HD23 polymer 1 1 124 ? ? ? 
PRD_000827 H60 H60 H 0 1 N N N -8.734  52.720 12.639 0.454  4.518  1.003  ASP 8 H    polymer 1 1 125 ? ? ? 
PRD_000827 H61 H61 H 0 1 N N N -7.365  54.976 13.668 1.814  4.029  -1.611 ASP 8 HA   polymer 1 1 126 ? ? ? 
PRD_000827 H62 H62 H 0 1 N N N -10.158 54.502 12.614 2.524  6.146  0.471  ASP 8 HB2  polymer 1 1 127 ? ? ? 
PRD_000827 H63 H63 H 0 1 N N N -9.744  56.076 13.375 3.535  5.732  -0.934 ASP 8 HB3  polymer 1 1 128 ? ? ? 
PRD_000827 H64 H64 H 0 1 N N N -8.946  56.272 9.850  1.487  8.539  -2.107 ASP 8 HD2  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_000827 N1  C1  SING N N 1   
PRD_000827 N1  H1  SING N N 2   
PRD_000827 C1  C2  SING N N 3   
PRD_000827 C1  C3  SING N N 4   
PRD_000827 C1  H2  SING N N 5   
PRD_000827 C2  O1  DOUB N N 6   
PRD_000827 C3  O2  SING N N 7   
PRD_000827 C3  H3  SING N N 8   
PRD_000827 C3  H4  SING N N 9   
PRD_000827 O2  H5  SING N N 10  
PRD_000827 N2  C4  SING N N 11  
PRD_000827 N2  H6  SING N N 12  
PRD_000827 C4  C5  SING N N 13  
PRD_000827 C4  C6  SING N N 14  
PRD_000827 C4  H7  SING N N 15  
PRD_000827 C5  O3  DOUB N N 16  
PRD_000827 C6  C7  SING N N 17  
PRD_000827 C6  H8  SING N N 18  
PRD_000827 C6  H9  SING N N 19  
PRD_000827 C7  N3  SING Y N 20  
PRD_000827 C7  C8  DOUB Y N 21  
PRD_000827 N3  C9  DOUB Y N 22  
PRD_000827 N3  H10 SING N N 23  
PRD_000827 C8  N4  SING Y N 24  
PRD_000827 C8  H11 SING N N 25  
PRD_000827 C9  N4  SING Y N 26  
PRD_000827 C9  H12 SING N N 27  
PRD_000827 N4  H13 SING N N 28  
PRD_000827 N5  C10 SING N N 29  
PRD_000827 N5  H14 SING N N 30  
PRD_000827 C10 C11 SING N N 31  
PRD_000827 C10 C12 SING N N 32  
PRD_000827 C10 H15 SING N N 33  
PRD_000827 C11 O4  DOUB N N 34  
PRD_000827 C12 C13 SING N N 35  
PRD_000827 C12 H16 SING N N 36  
PRD_000827 C12 H17 SING N N 37  
PRD_000827 C13 C14 SING N N 38  
PRD_000827 C13 H18 SING N N 39  
PRD_000827 C13 H19 SING N N 40  
PRD_000827 C14 C15 SING N N 41  
PRD_000827 C14 H20 SING N N 42  
PRD_000827 C14 H21 SING N N 43  
PRD_000827 C15 N6  SING N N 44  
PRD_000827 C15 H22 SING N N 45  
PRD_000827 C15 H23 SING N N 46  
PRD_000827 N6  H24 SING N N 47  
PRD_000827 N6  H25 SING N N 48  
PRD_000827 N6  H26 SING N N 49  
PRD_000827 N7  C16 SING N N 50  
PRD_000827 N7  H27 SING N N 51  
PRD_000827 C16 C17 SING N N 52  
PRD_000827 C16 C18 SING N N 53  
PRD_000827 C16 H28 SING N N 54  
PRD_000827 C17 O5  DOUB N N 55  
PRD_000827 C18 C19 SING N N 56  
PRD_000827 C18 C20 SING N N 57  
PRD_000827 C18 H29 SING N N 58  
PRD_000827 C19 C21 SING N N 59  
PRD_000827 C19 H30 SING N N 60  
PRD_000827 C19 H31 SING N N 61  
PRD_000827 C20 H32 SING N N 62  
PRD_000827 C20 H33 SING N N 63  
PRD_000827 C20 H34 SING N N 64  
PRD_000827 C21 H35 SING N N 65  
PRD_000827 C21 H36 SING N N 66  
PRD_000827 C21 H37 SING N N 67  
PRD_000827 N8  C22 SING N N 68  
PRD_000827 N8  H38 SING N N 69  
PRD_000827 C22 C23 SING N N 70  
PRD_000827 C22 C24 SING N N 71  
PRD_000827 C22 H39 SING N N 72  
PRD_000827 C23 O6  DOUB N N 73  
PRD_000827 C24 C25 SING N N 74  
PRD_000827 C24 H40 SING N N 75  
PRD_000827 C24 H41 SING N N 76  
PRD_000827 C25 O7  DOUB N N 77  
PRD_000827 C25 O8  SING N N 78  
PRD_000827 O8  H42 SING N N 79  
PRD_000827 N9  C26 SING N N 80  
PRD_000827 N9  H43 SING N N 81  
PRD_000827 C26 C27 SING N N 82  
PRD_000827 C26 C28 SING N N 83  
PRD_000827 C26 H44 SING N N 84  
PRD_000827 C27 O9  DOUB N N 85  
PRD_000827 C28 C29 SING N N 86  
PRD_000827 C28 H45 SING N N 87  
PRD_000827 C28 H46 SING N N 88  
PRD_000827 C29 O10 DOUB N N 89  
PRD_000827 C29 N10 SING N N 90  
PRD_000827 N10 H47 SING N N 91  
PRD_000827 N10 H48 SING N N 92  
PRD_000827 N11 C30 SING N N 93  
PRD_000827 N11 H49 SING N N 94  
PRD_000827 C30 C31 SING N N 95  
PRD_000827 C30 C32 SING N N 96  
PRD_000827 C30 H50 SING N N 97  
PRD_000827 C31 O11 DOUB N N 98  
PRD_000827 C32 C33 SING N N 99  
PRD_000827 C32 H51 SING N N 100 
PRD_000827 C32 H52 SING N N 101 
PRD_000827 C33 C34 SING N N 102 
PRD_000827 C33 C35 SING N N 103 
PRD_000827 C33 H53 SING N N 104 
PRD_000827 C34 H54 SING N N 105 
PRD_000827 C34 H55 SING N N 106 
PRD_000827 C34 H56 SING N N 107 
PRD_000827 C35 H57 SING N N 108 
PRD_000827 C35 H58 SING N N 109 
PRD_000827 C35 H59 SING N N 110 
PRD_000827 N12 C36 SING N N 111 
PRD_000827 N12 H60 SING N N 112 
PRD_000827 C36 C37 SING N N 113 
PRD_000827 C36 C38 SING N N 114 
PRD_000827 C36 H61 SING N N 115 
PRD_000827 C37 O12 DOUB N N 116 
PRD_000827 C38 C39 SING N N 117 
PRD_000827 C38 H62 SING N N 118 
PRD_000827 C38 H63 SING N N 119 
PRD_000827 C39 O13 DOUB N N 120 
PRD_000827 C39 O14 SING N N 121 
PRD_000827 O14 H64 SING N N 122 
PRD_000827 N1  C37 SING N N 123 
PRD_000827 C2  N2  SING N N 124 
PRD_000827 C5  N5  SING N N 125 
PRD_000827 C11 N7  SING N N 126 
PRD_000827 C17 N8  SING N N 127 
PRD_000827 C23 N9  SING N N 128 
PRD_000827 C27 N11 SING N N 129 
PRD_000827 C31 N12 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_000827 SMILES           ACDLabs              12.01 "O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])Cc2[nH+]cnc2)CO"                                                                                                                                                                                                                                                                                             
PRD_000827 InChI            InChI                1.03  "InChI=1S/C39H62N12O14/c1-5-19(4)31-39(65)49-26(14-30(56)57)36(62)47-24(12-28(41)53)35(61)45-22(10-18(2)3)33(59)48-25(13-29(54)55)37(63)50-27(16-52)38(64)46-23(11-20-15-42-17-43-20)34(60)44-21(32(58)51-31)8-6-7-9-40/h15,17-19,21-27,31,52H,5-14,16,40H2,1-4H3,(H2,41,53)(H,42,43)(H,44,60)(H,45,61)(H,46,64)(H,47,62)(H,48,59)(H,49,65)(H,50,63)(H,51,58)(H,54,55)(H,56,57)/p+2/t19-,21?,22?,23?,24?,25?,26?,27?,31-/m0/s1" 
PRD_000827 InChIKey         InChI                1.03  MWOUACPZDIIFQZ-SGTVBPSXSA-P                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_000827 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O"                                                                                                                                                                                                                                                       
PRD_000827 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O"                                                                                                                                                                                                                                                                 
PRD_000827 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])Cc2c[nH]c[nH+]2)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                                                      
PRD_000827 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc2c[nH]c[nH+]2)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                                                                                          
# 
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_000827 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo[3-(1H-imidazol-3-ium-4-yl)-L-alanyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-seryl]"                                                                                                                                                            
PRD_000827 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-23-(1H-imidazol-3-ium-4-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium" 
# 
