data_PRDCC_000824
# 
_chem_comp.id                                    PRD_000824 
_chem_comp.name                                  "SLKIDNED peptide" 
_chem_comp.formula                               "C38 H63 N10 O16" 
_chem_comp.formula_weight                        915.964 
_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_000824 N1  N1  N 0 1 N N N -41.296 34.402 -13.968 4.036  2.758  -0.709 SER 1 N    polymer 1 1 1   ? ? ? 
PRD_000824 C1  C1  C 0 1 N N S -41.257 34.894 -15.325 4.867  1.870  0.135  SER 1 CA   polymer 1 1 2   ? ? ? 
PRD_000824 C2  C2  C 0 1 N N N -40.823 33.792 -16.315 4.918  0.507  -0.506 SER 1 C    polymer 1 1 3   ? ? ? 
PRD_000824 O1  O1  O 0 1 N N N -40.432 34.099 -17.455 4.888  0.393  -1.713 SER 1 O    polymer 1 1 4   ? ? ? 
PRD_000824 C3  C3  C 0 1 N N N -40.443 36.186 -15.416 4.247  1.758  1.529  SER 1 CB   polymer 1 1 5   ? ? ? 
PRD_000824 O2  O2  O 0 1 N N N -39.161 36.028 -14.839 4.997  0.827  2.311  SER 1 OG   polymer 1 1 6   ? ? ? 
PRD_000824 N2  N2  N 0 1 N N N -40.973 32.530 -15.885 4.998  -0.596 0.289  LEU 2 N    polymer 1 1 7   ? ? ? 
PRD_000824 C4  C4  C 0 1 N N S -40.663 31.311 -16.678 5.047  -1.902 -0.396 LEU 2 CA   polymer 1 1 8   ? ? ? 
PRD_000824 C5  C5  C 0 1 N N N -39.172 31.227 -17.105 4.040  -2.825 0.241  LEU 2 C    polymer 1 1 9   ? ? ? 
PRD_000824 O3  O3  O 0 1 N N N -38.851 30.649 -18.146 3.763  -2.719 1.417  LEU 2 O    polymer 1 1 10  ? ? ? 
PRD_000824 C6  C6  C 0 1 N N N -41.627 31.090 -17.896 6.449  -2.501 -0.259 LEU 2 CB   polymer 1 1 11  ? ? ? 
PRD_000824 C7  C7  C 0 1 N N N -43.142 30.897 -17.579 7.458  -1.606 -0.982 LEU 2 CG   polymer 1 1 12  ? ? ? 
PRD_000824 C8  C8  C 0 1 N N N -44.097 31.238 -18.795 8.876  -2.112 -0.707 LEU 2 CD1  polymer 1 1 13  ? ? ? 
PRD_000824 C9  C9  C 0 1 N N N -43.473 29.521 -16.854 7.186  -1.643 -2.487 LEU 2 CD2  polymer 1 1 14  ? ? ? 
PRD_000824 N3  N3  N 0 1 N N N -38.279 31.757 -16.261 3.445  -3.782 -0.531 LYS 3 N    polymer 1 1 15  ? ? ? 
PRD_000824 C10 C10 C 0 1 N N S -36.829 31.646 -16.477 2.469  -4.647 0.170  LYS 3 CA   polymer 1 1 16  ? ? ? 
PRD_000824 C11 C11 C 0 1 N N N -36.293 30.771 -15.330 1.187  -4.667 -0.621 LYS 3 C    polymer 1 1 17  ? ? ? 
PRD_000824 O4  O4  O 0 1 N N N -36.925 30.689 -14.257 1.210  -4.595 -1.832 LYS 3 O    polymer 1 1 18  ? ? ? 
PRD_000824 C12 C12 C 0 1 N N N -36.202 33.024 -16.402 2.201  -4.090 1.569  LYS 3 CB   polymer 1 1 19  ? ? ? 
PRD_000824 C13 C13 C 0 1 N N N -36.915 33.996 -17.440 1.548  -2.711 1.453  LYS 3 CG   polymer 1 1 20  ? ? ? 
PRD_000824 C14 C14 C 0 1 N N N -36.611 33.538 -18.877 1.415  -2.090 2.845  LYS 3 CD   polymer 1 1 21  ? ? ? 
PRD_000824 C15 C15 C 0 1 N N N -36.995 34.719 -19.849 0.762  -0.711 2.728  LYS 3 CE   polymer 1 1 22  ? ? ? 
PRD_000824 N4  N4  N 1 1 N N N -37.046 34.198 -21.230 0.634  -0.115 4.064  LYS 3 NZ   polymer 1 1 23  ? ? ? 
PRD_000824 N5  N5  N 0 1 N N N -35.178 30.094 -15.566 0.002  -4.766 0.041  ILE 4 N    polymer 1 1 24  ? ? ? 
PRD_000824 C16 C16 C 0 1 N N S -34.569 29.228 -14.537 -1.220 -4.782 -0.788 ILE 4 CA   polymer 1 1 25  ? ? ? 
PRD_000824 C17 C17 C 0 1 N N N -34.256 29.913 -13.229 -2.213 -3.806 -0.211 ILE 4 C    polymer 1 1 26  ? ? ? 
PRD_000824 O5  O5  O 0 1 N N N -34.330 29.276 -12.112 -2.240 -3.584 0.981  ILE 4 O    polymer 1 1 27  ? ? ? 
PRD_000824 C18 C18 C 0 1 N N S -33.330 28.519 -15.157 -1.823 -6.188 -0.785 ILE 4 CB   polymer 1 1 28  ? ? ? 
PRD_000824 C19 C19 C 0 1 N N N -33.862 27.685 -16.335 -3.015 -6.234 -1.742 ILE 4 CG1  polymer 1 1 29  ? ? ? 
PRD_000824 C20 C20 C 0 1 N N N -32.565 27.649 -14.132 -2.290 -6.540 0.629  ILE 4 CG2  polymer 1 1 30  ? ? ? 
PRD_000824 C21 C21 C 0 1 N N N -34.625 26.301 -15.964 -3.541 -7.668 -1.835 ILE 4 CD1  polymer 1 1 31  ? ? ? 
PRD_000824 N6  N6  N 0 1 N N N -33.894 31.196 -13.377 -3.080 -3.175 -1.056 ASP 5 N    polymer 1 1 32  ? ? ? 
PRD_000824 C22 C22 C 0 1 N N S -33.511 32.081 -12.264 -4.024 -2.234 -0.412 ASP 5 CA   polymer 1 1 33  ? ? ? 
PRD_000824 C23 C23 C 0 1 N N N -34.713 32.888 -11.742 -3.965 -0.917 -1.142 ASP 5 C    polymer 1 1 34  ? ? ? 
PRD_000824 O6  O6  O 0 1 N N N -34.586 33.659 -10.748 -3.762 -0.885 -2.337 ASP 5 O    polymer 1 1 35  ? ? ? 
PRD_000824 C24 C24 C 0 1 N N N -32.312 33.052 -12.649 -3.625 -2.028 1.051  ASP 5 CB   polymer 1 1 36  ? ? ? 
PRD_000824 C25 C25 C 0 1 N N N -32.564 33.936 -13.963 -4.626 -1.123 1.722  ASP 5 CG   polymer 1 1 37  ? ? ? 
PRD_000824 O7  O7  O 0 1 N N N -31.727 34.874 -14.279 -5.674 -0.872 1.176  ASP 5 OD1  polymer 1 1 38  ? ? ? 
PRD_000824 O8  O8  O 0 1 N N N -33.524 33.709 -14.721 -4.352 -0.595 2.926  ASP 5 OD2  polymer 1 1 39  ? ? ? 
PRD_000824 N7  N7  N 0 1 N N N -35.894 32.668 -12.320 -4.144 0.237  -0.441 ASN 6 N    polymer 1 1 40  ? ? ? 
PRD_000824 C26 C26 C 0 1 N N S -37.082 33.407 -11.869 -4.078 1.495  -1.211 ASN 6 CA   polymer 1 1 41  ? ? ? 
PRD_000824 C27 C27 C 0 1 N N N -38.318 32.795 -12.478 -3.175 2.461  -0.489 ASN 6 C    polymer 1 1 42  ? ? ? 
PRD_000824 O9  O9  O 0 1 N N N -38.796 33.242 -13.569 -3.071 2.425  0.718  ASN 6 O    polymer 1 1 43  ? ? ? 
PRD_000824 C28 C28 C 0 1 N N N -37.002 34.863 -12.276 -5.480 2.096  -1.332 ASN 6 CB   polymer 1 1 44  ? ? ? 
PRD_000824 C29 C29 C 0 1 N N N -38.204 35.653 -11.822 -6.352 1.177  -2.147 ASN 6 CG   polymer 1 1 45  ? ? ? 
PRD_000824 O10 O10 O 0 1 N N N -39.099 35.126 -11.157 -5.898 0.142  -2.588 ASN 6 OD1  polymer 1 1 46  ? ? ? 
PRD_000824 N8  N8  N 0 1 N N N -38.234 36.925 -12.190 -7.638 1.504  -2.386 ASN 6 ND2  polymer 1 1 47  ? ? ? 
PRD_000824 N9  N9  N 0 1 N N N -38.812 31.748 -11.825 -2.475 3.378  -1.221 GLU 7 N    polymer 1 1 48  ? ? ? 
PRD_000824 C30 C30 C 0 1 N N S -39.852 30.971 -12.497 -1.611 4.291  -0.438 GLU 7 CA   polymer 1 1 49  ? ? ? 
PRD_000824 C31 C31 C 0 1 N N N -41.196 31.737 -12.557 -0.224 4.263  -1.024 GLU 7 C    polymer 1 1 50  ? ? ? 
PRD_000824 O11 O11 O 0 1 N N N -42.047 31.328 -13.363 -0.063 4.100  -2.215 GLU 7 O    polymer 1 1 51  ? ? ? 
PRD_000824 C32 C32 C 0 1 N N N -40.018 29.548 -11.936 -1.562 3.826  1.020  GLU 7 CB   polymer 1 1 52  ? ? ? 
PRD_000824 C33 C33 C 0 1 N N N -38.997 28.575 -12.483 -2.822 4.298  1.748  GLU 7 CG   polymer 1 1 53  ? ? ? 
PRD_000824 C34 C34 C 0 1 N N N -39.020 28.343 -14.005 -2.849 3.711  3.136  GLU 7 CD   polymer 1 1 54  ? ? ? 
PRD_000824 O12 O12 O 0 1 N N N -40.057 28.555 -14.619 -1.952 2.990  3.504  GLU 7 OE1  polymer 1 1 55  ? ? ? 
PRD_000824 O13 O13 O 0 1 N N N -37.994 27.868 -14.588 -3.869 3.990  3.963  GLU 7 OE2  polymer 1 1 56  ? ? ? 
PRD_000824 N10 N10 N 0 1 N N N -41.367 32.822 -11.753 0.847  4.424  -0.199 ASP 8 N    polymer 1 1 57  ? ? ? 
PRD_000824 C35 C35 C 0 1 N N S -42.498 33.751 -11.929 2.180  4.389  -0.833 ASP 8 CA   polymer 1 1 58  ? ? ? 
PRD_000824 C36 C36 C 0 1 N N N -42.479 34.316 -13.349 3.072  3.464  -0.046 ASP 8 C    polymer 1 1 59  ? ? ? 
PRD_000824 O14 O14 O 0 1 N N N -43.529 34.714 -13.864 2.934  3.344  1.153  ASP 8 O    polymer 1 1 60  ? ? ? 
PRD_000824 C37 C37 C 0 1 N N N -42.398 34.965 -10.999 2.784  5.795  -0.835 ASP 8 CB   polymer 1 1 61  ? ? ? 
PRD_000824 C38 C38 C 0 1 N N N -42.663 34.612 -9.569  1.952  6.698  -1.709 ASP 8 CG   polymer 1 1 62  ? ? ? 
PRD_000824 O15 O15 O 0 1 N N N -43.080 33.460 -9.335  0.977  6.261  -2.273 ASP 8 OD1  polymer 1 1 63  ? ? ? 
PRD_000824 O16 O16 O 0 1 N N N -42.450 35.466 -8.687  2.295  7.986  -1.862 ASP 8 OD2  polymer 1 1 64  ? ? ? 
PRD_000824 H1  H1  H 0 1 N N N -40.455 34.131 -13.500 4.169  2.837  -1.666 SER 1 H    polymer 1 1 65  ? ? ? 
PRD_000824 H2  H2  H 0 1 N N N -42.287 35.162 -15.602 5.875  2.276  0.212  SER 1 HA   polymer 1 1 66  ? ? ? 
PRD_000824 H3  H3  H 0 1 N N N -40.328 36.463 -16.474 4.263  2.735  2.013  SER 1 HB2  polymer 1 1 67  ? ? ? 
PRD_000824 H4  H4  H 0 1 N N N -40.979 36.986 -14.884 3.217  1.413  1.442  SER 1 HB3  polymer 1 1 68  ? ? ? 
PRD_000824 H5  H5  H 0 1 N N N -38.679 36.844 -14.909 4.660  0.706  3.210  SER 1 HG   polymer 1 1 69  ? ? ? 
PRD_000824 H6  H6  H 0 1 N N N -41.321 32.399 -14.957 5.022  -0.526 1.256  LEU 2 H    polymer 1 1 70  ? ? ? 
PRD_000824 H7  H7  H 0 1 N N N -40.831 30.454 -16.010 4.806  -1.771 -1.451 LEU 2 HA   polymer 1 1 71  ? ? ? 
PRD_000824 H8  H8  H 0 1 N N N -41.535 31.967 -18.554 6.713  -2.568 0.796  LEU 2 HB2  polymer 1 1 72  ? ? ? 
PRD_000824 H9  H9  H 0 1 N N N -41.284 30.192 -18.431 6.464  -3.497 -0.701 LEU 2 HB3  polymer 1 1 73  ? ? ? 
PRD_000824 H10 H10 H 0 1 N N N -43.370 31.666 -16.826 7.361  -0.583 -0.620 LEU 2 HG   polymer 1 1 74  ? ? ? 
PRD_000824 H11 H11 H 0 0 N N N -45.143 31.079 -18.496 8.948  -3.162 -0.988 LEU 2 HD11 polymer 1 1 75  ? ? ? 
PRD_000824 H12 H12 H 0 0 N N N -43.956 32.289 -19.089 9.589  -1.530 -1.291 LEU 2 HD12 polymer 1 1 76  ? ? ? 
PRD_000824 H13 H13 H 0 0 N N N -43.855 30.584 -19.646 9.101  -2.003 0.354  LEU 2 HD13 polymer 1 1 77  ? ? ? 
PRD_000824 H14 H14 H 0 0 N N N -44.555 29.457 -16.664 6.176  -1.283 -2.682 LEU 2 HD21 polymer 1 1 78  ? ? ? 
PRD_000824 H15 H15 H 0 0 N N N -43.164 28.684 -17.497 7.905  -1.006 -3.001 LEU 2 HD22 polymer 1 1 79  ? ? ? 
PRD_000824 H16 H16 H 0 0 N N N -42.929 29.470 -15.899 7.283  -2.667 -2.849 LEU 2 HD23 polymer 1 1 80  ? ? ? 
PRD_000824 H17 H17 H 0 1 N N N -38.610 32.246 -15.454 3.647  -3.887 -1.474 LYS 3 H    polymer 1 1 81  ? ? ? 
PRD_000824 H18 H18 H 0 1 N N N -36.608 31.176 -17.447 2.867  -5.659 0.247  LYS 3 HA   polymer 1 1 82  ? ? ? 
PRD_000824 H19 H19 H 0 1 N N N -36.321 33.425 -15.385 1.533  -4.763 2.107  LYS 3 HB2  polymer 1 1 83  ? ? ? 
PRD_000824 H20 H20 H 0 1 N N N -35.131 32.952 -16.645 3.142  -4.001 2.112  LYS 3 HB3  polymer 1 1 84  ? ? ? 
PRD_000824 H21 H21 H 0 1 N N N -38.002 33.975 -17.272 2.166  -2.068 0.826  LYS 3 HG2  polymer 1 1 85  ? ? ? 
PRD_000824 H22 H22 H 0 1 N N N -36.541 35.021 -17.297 0.559  -2.814 1.005  LYS 3 HG3  polymer 1 1 86  ? ? ? 
PRD_000824 H23 H23 H 0 1 N N N -35.541 33.304 -18.977 0.797  -2.733 3.472  LYS 3 HD2  polymer 1 1 87  ? ? ? 
PRD_000824 H24 H24 H 0 1 N N N -37.206 32.645 -19.119 2.403  -1.987 3.292  LYS 3 HD3  polymer 1 1 88  ? ? ? 
PRD_000824 H25 H25 H 0 1 N N N -37.979 35.123 -19.569 1.380  -0.069 2.101  LYS 3 HE2  polymer 1 1 89  ? ? ? 
PRD_000824 H26 H26 H 0 1 N N N -36.239 35.515 -19.781 -0.226 -0.814 2.280  LYS 3 HE3  polymer 1 1 90  ? ? ? 
PRD_000824 H27 H27 H 0 1 N N N -37.289 34.938 -21.857 1.549  -0.020 4.479  LYS 3 HZ1  polymer 1 1 91  ? ? ? 
PRD_000824 H28 H28 H 0 1 N N N -36.151 33.829 -21.480 0.204  0.794  3.987  LYS 3 HZ2  polymer 1 1 92  ? ? ? 
PRD_000824 H29 H29 H 0 1 N N N -37.733 33.473 -21.288 0.062  -0.710 4.645  LYS 3 HZ3  polymer 1 1 93  ? ? ? 
PRD_000824 H30 H30 H 0 1 N N N -34.739 30.172 -16.461 -0.038 -4.825 1.009  ILE 4 H    polymer 1 1 94  ? ? ? 
PRD_000824 H31 H31 H 0 1 N N N -35.296 28.434 -14.312 -0.972 -4.491 -1.808 ILE 4 HA   polymer 1 1 95  ? ? ? 
PRD_000824 H32 H32 H 0 1 N N N -32.646 29.287 -15.547 -1.070 -6.907 -1.108 ILE 4 HB   polymer 1 1 96  ? ? ? 
PRD_000824 H33 H33 H 0 0 N N N -34.568 28.314 -16.897 -3.805 -5.581 -1.370 ILE 4 HG12 polymer 1 1 97  ? ? ? 
PRD_000824 H34 H34 H 0 0 N N N -33.006 27.431 -16.977 -2.701 -5.897 -2.730 ILE 4 HG13 polymer 1 1 98  ? ? ? 
PRD_000824 H35 H35 H 0 0 N N N -31.703 27.174 -14.624 -3.043 -5.821 0.952  ILE 4 HG21 polymer 1 1 99  ? ? ? 
PRD_000824 H36 H36 H 0 0 N N N -32.212 28.282 -13.305 -2.720 -7.542 0.631  ILE 4 HG22 polymer 1 1 100 ? ? ? 
PRD_000824 H37 H37 H 0 0 N N N -33.236 26.872 -13.738 -1.440 -6.508 1.311  ILE 4 HG23 polymer 1 1 101 ? ? ? 
PRD_000824 H38 H38 H 0 0 N N N -34.954 25.804 -16.888 -3.855 -8.004 -0.847 ILE 4 HD11 polymer 1 1 102 ? ? ? 
PRD_000824 H39 H39 H 0 0 N N N -33.938 25.639 -15.416 -4.391 -7.700 -2.517 ILE 4 HD12 polymer 1 1 103 ? ? ? 
PRD_000824 H40 H40 H 0 0 N N N -35.500 26.522 -15.336 -2.752 -8.321 -2.207 ILE 4 HD13 polymer 1 1 104 ? ? ? 
PRD_000824 H41 H41 H 0 1 N N N -33.884 31.576 -14.302 -3.079 -3.333 -2.013 ASP 5 H    polymer 1 1 105 ? ? ? 
PRD_000824 H42 H42 H 0 1 N N N -33.155 31.452 -11.435 -5.036 -2.636 -0.464 ASP 5 HA   polymer 1 1 106 ? ? ? 
PRD_000824 H43 H43 H 0 1 N N N -32.139 33.735 -11.804 -3.607 -2.991 1.561  ASP 5 HB2  polymer 1 1 107 ? ? ? 
PRD_000824 H44 H44 H 0 1 N N N -31.414 32.439 -12.815 -2.636 -1.573 1.097  ASP 5 HB3  polymer 1 1 108 ? ? ? 
PRD_000824 H45 H45 H 0 1 N N N -33.489 34.301 -15.463 -5.025 -0.021 3.316  ASP 5 HD2  polymer 1 1 109 ? ? ? 
PRD_000824 H46 H46 H 0 1 N N N -35.972 32.000 -13.060 -4.307 0.232  0.515  ASN 6 H    polymer 1 1 110 ? ? ? 
PRD_000824 H47 H47 H 0 1 N N N -37.157 33.347 -10.773 -3.678 1.294  -2.205 ASN 6 HA   polymer 1 1 111 ? ? ? 
PRD_000824 H48 H48 H 0 1 N N N -36.099 35.306 -11.830 -5.910 2.218  -0.338 ASN 6 HB2  polymer 1 1 112 ? ? ? 
PRD_000824 H49 H49 H 0 1 N N N -36.935 34.920 -13.372 -5.417 3.067  -1.823 ASN 6 HB3  polymer 1 1 113 ? ? ? 
PRD_000824 H50 H50 H 0 0 N N N -39.007 37.503 -11.928 -8.001 2.331  -2.033 ASN 6 HD21 polymer 1 1 114 ? ? ? 
PRD_000824 H51 H51 H 0 0 N N N -37.484 37.307 -12.729 -8.200 0.912  -2.910 ASN 6 HD22 polymer 1 1 115 ? ? ? 
PRD_000824 H52 H52 H 0 1 N N N -38.486 31.502 -10.912 -2.539 3.428  -2.187 GLU 7 H    polymer 1 1 116 ? ? ? 
PRD_000824 H53 H53 H 0 1 N N N -39.531 30.848 -13.542 -2.010 5.304  -0.488 GLU 7 HA   polymer 1 1 117 ? ? ? 
PRD_000824 H54 H54 H 0 1 N N N -39.913 29.588 -10.842 -1.509 2.738  1.052  GLU 7 HB2  polymer 1 1 118 ? ? ? 
PRD_000824 H55 H55 H 0 1 N N N -41.023 29.184 -12.195 -0.682 4.247  1.505  GLU 7 HB3  polymer 1 1 119 ? ? ? 
PRD_000824 H56 H56 H 0 1 N N N -37.999 28.953 -12.217 -2.818 5.386  1.814  GLU 7 HG2  polymer 1 1 120 ? ? ? 
PRD_000824 H57 H57 H 0 1 N N N -39.164 27.604 -11.994 -3.704 3.971  1.198  GLU 7 HG3  polymer 1 1 121 ? ? ? 
PRD_000824 H58 H58 H 0 1 N N N -38.188 27.728 -15.507 -3.842 3.591  4.843  GLU 7 HE2  polymer 1 1 122 ? ? ? 
PRD_000824 H59 H59 H 0 1 N N N -40.707 32.994 -11.022 0.739  4.556  0.756  ASP 8 H    polymer 1 1 123 ? ? ? 
PRD_000824 H60 H60 H 0 1 N N N -43.451 33.230 -11.752 2.089  4.028  -1.857 ASP 8 HA   polymer 1 1 124 ? ? ? 
PRD_000824 H61 H61 H 0 1 N N N -41.385 35.387 -11.077 2.797  6.187  0.182  ASP 8 HB2  polymer 1 1 125 ? ? ? 
PRD_000824 H62 H62 H 0 1 N N N -43.134 35.717 -11.319 3.802  5.753  -1.221 ASP 8 HB3  polymer 1 1 126 ? ? ? 
PRD_000824 H63 H63 H 0 1 N N N -42.654 35.099 -7.835  1.731  8.526  -2.433 ASP 8 HD2  polymer 1 1 127 ? ? ? 
# 
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_000824 N1  C1  SING N N 1   
PRD_000824 N1  H1  SING N N 2   
PRD_000824 C1  C2  SING N N 3   
PRD_000824 C1  C3  SING N N 4   
PRD_000824 C1  H2  SING N N 5   
PRD_000824 C2  O1  DOUB N N 6   
PRD_000824 C3  O2  SING N N 7   
PRD_000824 C3  H3  SING N N 8   
PRD_000824 C3  H4  SING N N 9   
PRD_000824 O2  H5  SING N N 10  
PRD_000824 N2  C4  SING N N 11  
PRD_000824 N2  H6  SING N N 12  
PRD_000824 C4  C5  SING N N 13  
PRD_000824 C4  C6  SING N N 14  
PRD_000824 C4  H7  SING N N 15  
PRD_000824 C5  O3  DOUB N N 16  
PRD_000824 C6  C7  SING N N 17  
PRD_000824 C6  H8  SING N N 18  
PRD_000824 C6  H9  SING N N 19  
PRD_000824 C7  C8  SING N N 20  
PRD_000824 C7  C9  SING N N 21  
PRD_000824 C7  H10 SING N N 22  
PRD_000824 C8  H11 SING N N 23  
PRD_000824 C8  H12 SING N N 24  
PRD_000824 C8  H13 SING N N 25  
PRD_000824 C9  H14 SING N N 26  
PRD_000824 C9  H15 SING N N 27  
PRD_000824 C9  H16 SING N N 28  
PRD_000824 N3  C10 SING N N 29  
PRD_000824 N3  H17 SING N N 30  
PRD_000824 C10 C11 SING N N 31  
PRD_000824 C10 C12 SING N N 32  
PRD_000824 C10 H18 SING N N 33  
PRD_000824 C11 O4  DOUB N N 34  
PRD_000824 C12 C13 SING N N 35  
PRD_000824 C12 H19 SING N N 36  
PRD_000824 C12 H20 SING N N 37  
PRD_000824 C13 C14 SING N N 38  
PRD_000824 C13 H21 SING N N 39  
PRD_000824 C13 H22 SING N N 40  
PRD_000824 C14 C15 SING N N 41  
PRD_000824 C14 H23 SING N N 42  
PRD_000824 C14 H24 SING N N 43  
PRD_000824 C15 N4  SING N N 44  
PRD_000824 C15 H25 SING N N 45  
PRD_000824 C15 H26 SING N N 46  
PRD_000824 N4  H27 SING N N 47  
PRD_000824 N4  H28 SING N N 48  
PRD_000824 N4  H29 SING N N 49  
PRD_000824 N5  C16 SING N N 50  
PRD_000824 N5  H30 SING N N 51  
PRD_000824 C16 C17 SING N N 52  
PRD_000824 C16 C18 SING N N 53  
PRD_000824 C16 H31 SING N N 54  
PRD_000824 C17 O5  DOUB N N 55  
PRD_000824 C18 C19 SING N N 56  
PRD_000824 C18 C20 SING N N 57  
PRD_000824 C18 H32 SING N N 58  
PRD_000824 C19 C21 SING N N 59  
PRD_000824 C19 H33 SING N N 60  
PRD_000824 C19 H34 SING N N 61  
PRD_000824 C20 H35 SING N N 62  
PRD_000824 C20 H36 SING N N 63  
PRD_000824 C20 H37 SING N N 64  
PRD_000824 C21 H38 SING N N 65  
PRD_000824 C21 H39 SING N N 66  
PRD_000824 C21 H40 SING N N 67  
PRD_000824 N6  C22 SING N N 68  
PRD_000824 N6  H41 SING N N 69  
PRD_000824 C22 C23 SING N N 70  
PRD_000824 C22 C24 SING N N 71  
PRD_000824 C22 H42 SING N N 72  
PRD_000824 C23 O6  DOUB N N 73  
PRD_000824 C24 C25 SING N N 74  
PRD_000824 C24 H43 SING N N 75  
PRD_000824 C24 H44 SING N N 76  
PRD_000824 C25 O7  DOUB N N 77  
PRD_000824 C25 O8  SING N N 78  
PRD_000824 O8  H45 SING N N 79  
PRD_000824 N7  C26 SING N N 80  
PRD_000824 N7  H46 SING N N 81  
PRD_000824 C26 C27 SING N N 82  
PRD_000824 C26 C28 SING N N 83  
PRD_000824 C26 H47 SING N N 84  
PRD_000824 C27 O9  DOUB N N 85  
PRD_000824 C28 C29 SING N N 86  
PRD_000824 C28 H48 SING N N 87  
PRD_000824 C28 H49 SING N N 88  
PRD_000824 C29 O10 DOUB N N 89  
PRD_000824 C29 N8  SING N N 90  
PRD_000824 N8  H50 SING N N 91  
PRD_000824 N8  H51 SING N N 92  
PRD_000824 N9  C30 SING N N 93  
PRD_000824 N9  H52 SING N N 94  
PRD_000824 C30 C31 SING N N 95  
PRD_000824 C30 C32 SING N N 96  
PRD_000824 C30 H53 SING N N 97  
PRD_000824 C31 O11 DOUB N N 98  
PRD_000824 C32 C33 SING N N 99  
PRD_000824 C32 H54 SING N N 100 
PRD_000824 C32 H55 SING N N 101 
PRD_000824 C33 C34 SING N N 102 
PRD_000824 C33 H56 SING N N 103 
PRD_000824 C33 H57 SING N N 104 
PRD_000824 C34 O12 DOUB N N 105 
PRD_000824 C34 O13 SING N N 106 
PRD_000824 O13 H58 SING N N 107 
PRD_000824 N10 C35 SING N N 108 
PRD_000824 N10 H59 SING N N 109 
PRD_000824 C35 C36 SING N N 110 
PRD_000824 C35 C37 SING N N 111 
PRD_000824 C35 H60 SING N N 112 
PRD_000824 C36 O14 DOUB N N 113 
PRD_000824 C37 C38 SING N N 114 
PRD_000824 C37 H61 SING N N 115 
PRD_000824 C37 H62 SING N N 116 
PRD_000824 C38 O15 DOUB N N 117 
PRD_000824 C38 O16 SING N N 118 
PRD_000824 O16 H63 SING N N 119 
PRD_000824 N1  C36 SING N N 120 
PRD_000824 C2  N2  SING N N 121 
PRD_000824 C5  N3  SING N N 122 
PRD_000824 C11 N5  SING N N 123 
PRD_000824 C17 N6  SING N N 124 
PRD_000824 C23 N7  SING N N 125 
PRD_000824 C27 N9  SING N N 126 
PRD_000824 C31 N10 SING N N 127 
# 
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_000824 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)CCC(=O)O)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)CO"                                                                                                                                                                                                                                                                               
PRD_000824 InChI            InChI                1.03  "InChI=1S/C38H62N10O16/c1-5-18(4)30-38(64)46-24(15-29(55)56)35(61)44-22(13-26(40)50)34(60)42-20(9-10-27(51)52)31(57)45-23(14-28(53)54)36(62)47-25(16-49)37(63)43-21(12-17(2)3)33(59)41-19(32(58)48-30)8-6-7-11-39/h17-25,30,49H,5-16,39H2,1-4H3,(H2,40,50)(H,41,59)(H,42,60)(H,43,63)(H,44,61)(H,45,57)(H,46,64)(H,47,62)(H,48,58)(H,51,52)(H,53,54)(H,55,56)/p+1/t18-,19?,20?,21?,22?,23?,24-,25?,30-/m0/s1" 
PRD_000824 InChIKey         InChI                1.03  IWOCGMWDCLGDRK-JXMQUJSMSA-O                                                                                                                                                                                                                                                                                                                                                                                   
PRD_000824 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O"                                                                                                                                                                                                                                            
PRD_000824 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O"                                                                                                                                                                                                                                                      
PRD_000824 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+])CC(C)C)CO)CC(=O)O)CCC(=O)O)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                                           
PRD_000824 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+])CC(C)C)CO)CC(=O)O)CCC(=O)O)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_000824 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo(L-alpha-aspartyl-L-asparaginyl-L-alpha-glutamyl-L-alpha-aspartyl-L-seryl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl)"                                                                                                                                                                        
PRD_000824 "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)-14-(3-hydroxy-3-oxopropyl)-23-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium" 
# 
