data_PRDCC_000970
# 
_chem_comp.id                                    PRD_000970 
_chem_comp.name                                  "Synthetic peptide LR" 
_chem_comp.formula                               "C43 H72 N13 O13 S" 
_chem_comp.formula_weight                        1011.176 
_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_000970 N1  N1  N 0 1 N N N -39.226 5.112  21.725 15.126  -0.361 0.566  LEU 1 N    polymer 1 1 1   ? ? ? 
PRD_000970 C1  C1  C 0 1 N N S -39.389 6.254  20.779 13.912  -0.662 -0.205 LEU 1 CA   polymer 1 1 2   ? ? ? 
PRD_000970 C2  C2  C 0 1 N N N -38.450 5.984  19.598 12.698  -0.417 0.654  LEU 1 C    polymer 1 1 3   ? ? ? 
PRD_000970 O1  O1  O 0 1 N N N -37.522 6.747  19.352 12.805  -0.387 1.861  LEU 1 O    polymer 1 1 4   ? ? ? 
PRD_000970 C3  C3  C 0 1 N N N -39.082 7.583  21.510 13.938  -2.128 -0.645 LEU 1 CB   polymer 1 1 5   ? ? ? 
PRD_000970 C4  C4  C 0 1 N N N -38.617 8.900  20.869 15.100  -2.348 -1.616 LEU 1 CG   polymer 1 1 6   ? ? ? 
PRD_000970 C5  C5  C 0 1 N N N -39.737 9.908  20.744 15.202  -3.835 -1.959 LEU 1 CD1  polymer 1 1 7   ? ? ? 
PRD_000970 C6  C6  C 0 1 N N N -37.498 9.520  21.700 14.854  -1.545 -2.895 LEU 1 CD2  polymer 1 1 8   ? ? ? 
PRD_000970 N2  N2  N 0 1 N N N -38.722 4.901  18.859 11.493  -0.230 0.079  SER 2 N    polymer 1 1 9   ? ? ? 
PRD_000970 C7  C7  C 0 1 N N S -37.682 4.183  18.089 10.313  0.008  0.914  SER 2 CA   polymer 1 1 10  ? ? ? 
PRD_000970 C8  C8  C 0 1 N N N -38.101 3.543  16.764 9.075   -0.417 0.166  SER 2 C    polymer 1 1 11  ? ? ? 
PRD_000970 O2  O2  O 0 1 N N N -39.285 3.551  16.428 9.170   -0.873 -0.953 SER 2 O    polymer 1 1 12  ? ? ? 
PRD_000970 C9  C9  C 0 1 N N N -37.122 3.059  18.976 10.219  1.497  1.251  SER 2 CB   polymer 1 1 13  ? ? ? 
PRD_000970 O3  O3  O 0 1 N N N -38.152 2.274  19.532 9.993   2.244  0.053  SER 2 OG   polymer 1 1 14  ? ? ? 
PRD_000970 N3  N3  N 0 1 N N N -37.106 2.991  16.042 7.863   -0.289 0.742  CYS 3 N    polymer 1 1 15  ? ? ? 
PRD_000970 C10 C10 C 0 1 N N R -37.283 1.838  15.119 6.660   -0.701 0.015  CYS 3 CA   polymer 1 1 16  ? ? ? 
PRD_000970 C11 C11 C 0 1 N N N -36.416 1.615  13.855 5.470   0.060  0.540  CYS 3 C    polymer 1 1 17  ? ? ? 
PRD_000970 O4  O4  O 0 1 N N N -35.940 2.553  13.197 5.613   0.868  1.433  CYS 3 O    polymer 1 1 18  ? ? ? 
PRD_000970 C12 C12 C 0 1 N N N -38.744 1.495  14.838 6.434   -2.201 0.214  CYS 3 CB   polymer 1 1 19  ? ? ? 
PRD_000970 S1  S1  S 0 1 N N N -39.547 0.850  16.289 7.866   -3.118 -0.418 CYS 3 SG   polymer 1 1 20  ? ? ? 
PRD_000970 N4  N4  N 0 1 N N N -36.217 0.321  13.590 4.247   -0.157 0.016  GLN 4 N    polymer 1 1 21  ? ? ? 
PRD_000970 C13 C13 C 0 1 N N S -35.534 -0.265 12.419 3.091   0.584  0.527  GLN 4 CA   polymer 1 1 22  ? ? ? 
PRD_000970 C14 C14 C 0 1 N N N -34.002 -0.373 12.343 1.834   -0.209 0.272  GLN 4 C    polymer 1 1 23  ? ? ? 
PRD_000970 O5  O5  O 0 1 N N N -33.301 0.633  12.258 1.899   -1.286 -0.282 GLN 4 O    polymer 1 1 24  ? ? ? 
PRD_000970 C15 C15 C 0 1 N N N -36.089 0.242  11.091 2.995   1.934  -0.186 GLN 4 CB   polymer 1 1 25  ? ? ? 
PRD_000970 C16 C16 C 0 1 N N N -35.946 -0.790 9.994  4.213   2.788  0.174  GLN 4 CG   polymer 1 1 26  ? ? ? 
PRD_000970 C17 C17 C 0 1 N N N -36.089 -2.232 10.487 4.118   4.118  -0.528 GLN 4 CD   polymer 1 1 27  ? ? ? 
PRD_000970 O6  O6  O 0 1 N N N -35.093 -2.938 10.695 3.171   4.360  -1.245 GLN 4 OE1  polymer 1 1 28  ? ? ? 
PRD_000970 N5  N5  N 0 1 N N N -37.329 -2.669 10.677 5.087   5.040  -0.359 GLN 4 NE2  polymer 1 1 29  ? ? ? 
PRD_000970 N6  N6  N 0 1 N N N -33.537 -1.624 12.304 0.639   0.279  0.659  LEU 5 N    polymer 1 1 30  ? ? ? 
PRD_000970 C18 C18 C 0 1 N N S -32.148 -2.062 12.568 -0.582  -0.491 0.410  LEU 5 CA   polymer 1 1 31  ? ? ? 
PRD_000970 C19 C19 C 0 1 N N N -30.952 -1.100 12.681 -1.762  0.444  0.345  LEU 5 C    polymer 1 1 32  ? ? ? 
PRD_000970 O7  O7  O 0 1 N N N -30.918 -0.026 12.074 -1.598  1.637  0.492  LEU 5 O    polymer 1 1 33  ? ? ? 
PRD_000970 C20 C20 C 0 1 N N N -31.788 -3.284 11.708 -0.790  -1.496 1.545  LEU 5 CB   polymer 1 1 34  ? ? ? 
PRD_000970 C21 C21 C 0 1 N N N -31.858 -4.691 12.336 0.346   -2.522 1.533  LEU 5 CG   polymer 1 1 35  ? ? ? 
PRD_000970 C22 C22 C 0 1 N N N -30.631 -5.020 13.197 0.207   -3.451 2.740  LEU 5 CD1  polymer 1 1 36  ? ? ? 
PRD_000970 C23 C23 C 0 1 N N N -33.154 -4.965 13.105 0.275   -3.345 0.245  LEU 5 CD2  polymer 1 1 37  ? ? ? 
PRD_000970 N7  N7  N 0 1 N N N -29.956 -1.576 13.435 -2.998  -0.045 0.125  TYR 6 N    polymer 1 1 38  ? ? ? 
PRD_000970 C24 C24 C 0 1 N N S -28.850 -0.796 14.025 -4.145  0.864  0.061  TYR 6 CA   polymer 1 1 39  ? ? ? 
PRD_000970 C25 C25 C 0 1 N N N -28.252 0.363  13.222 -5.401  0.114  0.420  TYR 6 C    polymer 1 1 40  ? ? ? 
PRD_000970 O8  O8  O 0 1 N N N -28.000 1.431  13.786 -5.345  -1.065 0.701  TYR 6 O    polymer 1 1 41  ? ? ? 
PRD_000970 C26 C26 C 0 1 N N N -27.750 -1.737 14.560 -4.273  1.426  -1.356 TYR 6 CB   polymer 1 1 42  ? ? ? 
PRD_000970 C27 C27 C 0 1 Y N N -26.947 -2.480 13.509 -3.070  2.278  -1.669 TYR 6 CG   polymer 1 1 43  ? ? ? 
PRD_000970 C28 C28 C 0 1 Y N N -25.592 -2.193 13.313 -1.951  1.707  -2.245 TYR 6 CD1  polymer 1 1 44  ? ? ? 
PRD_000970 C29 C29 C 0 1 Y N N -27.528 -3.480 12.724 -3.091  3.631  -1.386 TYR 6 CD2  polymer 1 1 45  ? ? ? 
PRD_000970 C30 C30 C 0 1 Y N N -24.839 -2.873 12.356 -0.847  2.487  -2.533 TYR 6 CE1  polymer 1 1 46  ? ? ? 
PRD_000970 C31 C31 C 0 1 Y N N -26.784 -4.165 11.761 -1.990  4.415  -1.673 TYR 6 CE2  polymer 1 1 47  ? ? ? 
PRD_000970 C32 C32 C 0 1 Y N N -25.443 -3.854 11.585 -0.863  3.843  -2.244 TYR 6 CZ   polymer 1 1 48  ? ? ? 
PRD_000970 O9  O9  O 0 1 N N N -24.702 -4.522 10.641 0.222   4.612  -2.527 TYR 6 OH   polymer 1 1 49  ? ? ? 
PRD_000970 N8  N8  N 0 1 N N N -28.015 0.168  11.928 -6.588  0.752  0.429  GLN 7 N    polymer 1 1 50  ? ? ? 
PRD_000970 C33 C33 C 0 1 N N S -27.647 1.301  11.084 -7.810  0.022  0.777  GLN 7 CA   polymer 1 1 51  ? ? ? 
PRD_000970 C34 C34 C 0 1 N N N -28.917 2.094  10.775 -8.999  0.705  0.151  GLN 7 C    polymer 1 1 52  ? ? ? 
PRD_000970 O10 O10 O 0 1 N N N -29.621 1.810  9.800  -8.841  1.703  -0.520 GLN 7 O    polymer 1 1 53  ? ? ? 
PRD_000970 C35 C35 C 0 1 N N N -26.909 0.855  9.809  -7.976  0.002  2.298  GLN 7 CB   polymer 1 1 54  ? ? ? 
PRD_000970 C36 C36 C 0 1 N N N -26.490 2.004  8.861  -6.833  -0.799 2.925  GLN 7 CG   polymer 1 1 55  ? ? ? 
PRD_000970 C37 C37 C 0 1 N N N -26.018 3.263  9.590  -6.996  -0.819 4.423  GLN 7 CD   polymer 1 1 56  ? ? ? 
PRD_000970 O11 O11 O 0 1 N N N -26.752 4.249  9.684  -7.934  -0.248 4.938  GLN 7 OE1  polymer 1 1 57  ? ? ? 
PRD_000970 N9  N9  N 0 1 N N N -24.797 3.227  10.116 -6.099  -1.470 5.190  GLN 7 NE2  polymer 1 1 58  ? ? ? 
PRD_000970 N10 N10 N 0 1 N N N -29.207 3.071  11.641 -10.237 0.207  0.337  ARG 8 N    polymer 1 1 59  ? ? ? 
PRD_000970 C38 C38 C 0 1 N N S -30.433 3.885  11.572 -11.393 0.871  -0.271 ARG 8 CA   polymer 1 1 60  ? ? ? 
PRD_000970 C39 C39 C 0 1 N N N -31.697 3.016  11.612 -11.863 1.985  0.628  ARG 8 C    polymer 1 1 61  ? ? ? 
PRD_000970 O12 O12 O 0 1 N N N -32.775 3.462  12.022 -11.291 2.203  1.670  ARG 8 O    polymer 1 1 62  ? ? ? 
PRD_000970 C40 C40 C 0 1 N N N -30.421 4.771  10.322 -12.523 -0.144 -0.459 ARG 8 CB   polymer 1 1 63  ? ? ? 
PRD_000970 C41 C41 C 0 1 N N N -31.549 5.795  10.248 -12.089 -1.208 -1.469 ARG 8 CG   polymer 1 1 64  ? ? ? 
PRD_000970 C42 C42 C 0 1 N N N -31.888 6.140  8.809  -13.219 -2.222 -1.657 ARG 8 CD   polymer 1 1 65  ? ? ? 
PRD_000970 N11 N11 N 0 1 N N N -30.700 6.370  7.991  -12.804 -3.242 -2.624 ARG 8 NE   polymer 1 1 66  ? ? ? 
PRD_000970 C43 C43 C 0 1 N N N -30.726 6.695  6.700  -13.657 -4.259 -2.954 ARG 8 CZ   polymer 1 1 67  ? ? ? 
PRD_000970 N12 N12 N 0 1 N N N -31.883 6.834  6.059  -14.865 -4.323 -2.396 ARG 8 NH1  polymer 1 1 68  ? ? ? 
PRD_000970 N13 N13 N 1 1 N N N -29.588 6.886  6.046  -13.280 -5.186 -3.833 ARG 8 NH2  polymer 1 1 69  ? ? ? 
PRD_000970 O13 O13 O 0 1 N Y N ?       ?      ?      -12.917 2.736  0.271  ARG 8 OXT  polymer 1 1 70  ? ? ? 
PRD_000970 H1  H1  H 0 1 N N N -39.823 5.246  22.516 15.164  0.616  0.814  LEU 1 H    polymer 1 1 71  ? ? ? 
PRD_000970 H2  H2  H 0 1 N Y N -39.471 4.259  21.263 15.187  -0.945 1.387  LEU 1 H2   polymer 1 1 72  ? ? ? 
PRD_000970 H3  H3  H 0 1 N N N -40.426 6.283  20.412 13.872  -0.020 -1.084 LEU 1 HA   polymer 1 1 73  ? ? ? 
PRD_000970 H4  H4  H 0 1 N N N -40.012 7.837  22.040 14.068  -2.767 0.228  LEU 1 HB2  polymer 1 1 74  ? ? ? 
PRD_000970 H5  H5  H 0 1 N N N -38.300 7.331  22.242 12.999  -2.375 -1.140 LEU 1 HB3  polymer 1 1 75  ? ? ? 
PRD_000970 H6  H6  H 0 1 N N N -38.226 8.679  19.865 16.029  -2.017 -1.152 LEU 1 HG   polymer 1 1 76  ? ? ? 
PRD_000970 H7  H7  H 0 0 N N N -39.352 10.829 20.281 14.273  -4.166 -2.423 LEU 1 HD11 polymer 1 1 77  ? ? ? 
PRD_000970 H8  H8  H 0 0 N N N -40.538 9.490  20.117 16.030  -3.992 -2.651 LEU 1 HD12 polymer 1 1 78  ? ? ? 
PRD_000970 H9  H9  H 0 0 N N N -40.136 10.139 21.743 15.377  -4.407 -1.048 LEU 1 HD13 polymer 1 1 79  ? ? ? 
PRD_000970 H10 H10 H 0 0 N N N -37.172 10.461 21.233 14.781  -0.485 -2.651 LEU 1 HD21 polymer 1 1 80  ? ? ? 
PRD_000970 H11 H11 H 0 0 N N N -37.866 9.723  22.717 15.682  -1.702 -3.587 LEU 1 HD22 polymer 1 1 81  ? ? ? 
PRD_000970 H12 H12 H 0 0 N N N -36.649 8.823  21.750 13.925  -1.876 -3.359 LEU 1 HD23 polymer 1 1 82  ? ? ? 
PRD_000970 H13 H13 H 0 1 N N N -39.663 4.565  18.826 11.408  -0.254 -0.887 SER 2 H    polymer 1 1 83  ? ? ? 
PRD_000970 H14 H14 H 0 1 N N N -36.860 4.883  17.879 10.397  -0.568 1.835  SER 2 HA   polymer 1 1 84  ? ? ? 
PRD_000970 H15 H15 H 0 1 N N N -36.471 2.414  18.367 9.394   1.662  1.943  SER 2 HB2  polymer 1 1 85  ? ? ? 
PRD_000970 H16 H16 H 0 1 N N N -36.535 3.507  19.791 11.151  1.825  1.712  SER 2 HB3  polymer 1 1 86  ? ? ? 
PRD_000970 H17 H17 H 0 1 N N N -37.773 1.591  20.073 9.923   3.198  0.192  SER 2 HG   polymer 1 1 87  ? ? ? 
PRD_000970 H18 H18 H 0 1 N N N -36.190 3.382  16.133 7.788   0.077  1.637  CYS 3 H    polymer 1 1 88  ? ? ? 
PRD_000970 H19 H19 H 0 1 N N N -36.973 0.991  15.749 6.787   -0.491 -1.047 CYS 3 HA   polymer 1 1 89  ? ? ? 
PRD_000970 H20 H20 H 0 1 N N N -39.269 2.405  14.512 6.307   -2.412 1.276  CYS 3 HB2  polymer 1 1 90  ? ? ? 
PRD_000970 H21 H21 H 0 1 N N N -38.788 0.740  14.039 5.538   -2.509 -0.327 CYS 3 HB3  polymer 1 1 91  ? ? ? 
PRD_000970 H22 H22 H 0 1 N N N -39.760 1.929  16.982 7.533   -4.400 -0.181 CYS 3 HG   polymer 1 1 92  ? ? ? 
PRD_000970 H23 H23 H 0 1 N N N -36.572 -0.327 14.264 4.133   -0.803 -0.698 GLN 4 H    polymer 1 1 93  ? ? ? 
PRD_000970 H24 H24 H 0 1 N N N -35.854 -1.317 12.436 3.207   0.746  1.598  GLN 4 HA   polymer 1 1 94  ? ? ? 
PRD_000970 H25 H25 H 0 1 N N N -37.155 0.481  11.218 2.968   1.775  -1.264 GLN 4 HB2  polymer 1 1 95  ? ? ? 
PRD_000970 H26 H26 H 0 1 N N N -35.541 1.150  10.799 2.086   2.447  0.128  GLN 4 HB3  polymer 1 1 96  ? ? ? 
PRD_000970 H27 H27 H 0 1 N N N -36.722 -0.603 9.237  4.239   2.947  1.252  GLN 4 HG2  polymer 1 1 97  ? ? ? 
PRD_000970 H28 H28 H 0 1 N N N -34.952 -0.676 9.536  5.122   2.275  -0.140 GLN 4 HG3  polymer 1 1 98  ? ? ? 
PRD_000970 H29 H29 H 0 0 N N N -37.486 -3.602 11.001 5.845   4.846  0.215  GLN 4 HE21 polymer 1 1 99  ? ? ? 
PRD_000970 H30 H30 H 0 0 N N N -38.105 -2.065 10.497 5.027   5.896  -0.810 GLN 4 HE22 polymer 1 1 100 ? ? ? 
PRD_000970 H31 H31 H 0 1 N N N -34.196 -2.340 12.072 0.588   1.141  1.101  LEU 5 H    polymer 1 1 101 ? ? ? 
PRD_000970 H32 H32 H 0 1 N N N -32.209 -2.489 13.580 -0.489  -1.025 -0.535 LEU 5 HA   polymer 1 1 102 ? ? ? 
PRD_000970 H33 H33 H 0 1 N N N -32.470 -3.282 10.845 -0.794  -0.971 2.500  LEU 5 HB2  polymer 1 1 103 ? ? ? 
PRD_000970 H34 H34 H 0 1 N N N -30.755 -3.139 11.359 -1.743  -2.007 1.408  LEU 5 HB3  polymer 1 1 104 ? ? ? 
PRD_000970 H35 H35 H 0 1 N N N -31.843 -5.401 11.496 1.304   -2.004 1.581  LEU 5 HG   polymer 1 1 105 ? ? ? 
PRD_000970 H36 H36 H 0 0 N N N -30.737 -6.031 13.616 -0.751  -3.969 2.692  LEU 5 HD11 polymer 1 1 106 ? ? ? 
PRD_000970 H37 H37 H 0 0 N N N -29.724 -4.974 12.576 1.016   -4.182 2.731  LEU 5 HD12 polymer 1 1 107 ? ? ? 
PRD_000970 H38 H38 H 0 0 N N N -30.552 -4.290 14.016 0.257   -2.865 3.658  LEU 5 HD13 polymer 1 1 108 ? ? ? 
PRD_000970 H39 H39 H 0 0 N N N -33.126 -5.983 13.520 -0.683  -3.863 0.197  LEU 5 HD21 polymer 1 1 109 ? ? ? 
PRD_000970 H40 H40 H 0 0 N N N -33.255 -4.238 13.924 0.374   -2.683 -0.615 LEU 5 HD22 polymer 1 1 110 ? ? ? 
PRD_000970 H41 H41 H 0 0 N N N -34.012 -4.870 12.423 1.084   -4.076 0.236  LEU 5 HD23 polymer 1 1 111 ? ? ? 
PRD_000970 H42 H42 H 0 1 N N N -29.961 -2.559 13.618 -3.128  -0.999 0.008  TYR 6 H    polymer 1 1 112 ? ? ? 
PRD_000970 H43 H43 H 0 1 N N N -29.274 -0.325 14.924 -3.998  1.684  0.765  TYR 6 HA   polymer 1 1 113 ? ? ? 
PRD_000970 H44 H44 H 0 1 N N N -27.049 -1.133 15.155 -4.331  0.603  -2.069 TYR 6 HB2  polymer 1 1 114 ? ? ? 
PRD_000970 H45 H45 H 0 1 N N N -28.231 -2.485 15.208 -5.176  2.032  -1.427 TYR 6 HB3  polymer 1 1 115 ? ? ? 
PRD_000970 H46 H46 H 0 1 N N N -25.120 -1.430 13.914 -1.938  0.651  -2.470 TYR 6 HD1  polymer 1 1 116 ? ? ? 
PRD_000970 H47 H47 H 0 1 N N N -28.570 -3.727 12.865 -3.968  4.076  -0.940 TYR 6 HD2  polymer 1 1 117 ? ? ? 
PRD_000970 H48 H48 H 0 1 N N N -23.794 -2.637 12.217 0.028   2.040  -2.983 TYR 6 HE1  polymer 1 1 118 ? ? ? 
PRD_000970 H49 H49 H 0 1 N N N -27.249 -4.931 11.158 -2.007  5.472  -1.451 TYR 6 HE2  polymer 1 1 119 ? ? ? 
PRD_000970 H50 H50 H 0 1 N N N -25.252 -5.158 10.198 0.208   5.002  -3.412 TYR 6 HH   polymer 1 1 120 ? ? ? 
PRD_000970 H51 H51 H 0 1 N N N -28.088 -0.749 11.536 -6.634  1.695  0.204  GLN 7 H    polymer 1 1 121 ? ? ? 
PRD_000970 H52 H52 H 0 1 N N N -26.970 1.957  11.650 -7.741  -1.000 0.406  GLN 7 HA   polymer 1 1 122 ? ? ? 
PRD_000970 H53 H53 H 0 1 N N N -26.000 0.314  10.112 -7.955  1.023  2.679  GLN 7 HB2  polymer 1 1 123 ? ? ? 
PRD_000970 H54 H54 H 0 1 N N N -27.571 0.176  9.251  -8.928  -0.462 2.554  GLN 7 HB3  polymer 1 1 124 ? ? ? 
PRD_000970 H55 H55 H 0 1 N N N -25.670 1.645  8.222  -6.853  -1.820 2.544  GLN 7 HG2  polymer 1 1 125 ? ? ? 
PRD_000970 H56 H56 H 0 1 N N N -27.354 2.269  8.234  -5.880  -0.334 2.669  GLN 7 HG3  polymer 1 1 126 ? ? ? 
PRD_000970 H57 H57 H 0 0 N N N -24.442 4.020  10.611 -5.349  -1.927 4.778  GLN 7 HE21 polymer 1 1 127 ? ? ? 
PRD_000970 H58 H58 H 0 0 N N N -24.234 2.407  10.017 -6.204  -1.483 6.154  GLN 7 HE22 polymer 1 1 128 ? ? ? 
PRD_000970 H59 H59 H 0 1 N N N -28.556 3.259  12.376 -10.363 -0.591 0.874  ARG 8 H    polymer 1 1 129 ? ? ? 
PRD_000970 H60 H60 H 0 1 N N N -30.458 4.548  12.449 -11.108 1.281  -1.240 ARG 8 HA   polymer 1 1 130 ? ? ? 
PRD_000970 H61 H61 H 0 1 N N N -29.465 5.314  10.298 -12.747 -0.619 0.496  ARG 8 HB2  polymer 1 1 131 ? ? ? 
PRD_000970 H62 H62 H 0 1 N N N -30.494 4.118  9.440  -13.412 0.367  -0.829 ARG 8 HB3  polymer 1 1 132 ? ? ? 
PRD_000970 H63 H63 H 0 1 N N N -32.443 5.380  10.737 -11.865 -0.733 -2.424 ARG 8 HG2  polymer 1 1 133 ? ? ? 
PRD_000970 H64 H64 H 0 1 N N N -31.237 6.710  10.772 -11.200 -1.719 -1.099 ARG 8 HG3  polymer 1 1 134 ? ? ? 
PRD_000970 H65 H65 H 0 1 N N N -32.460 5.308  8.373  -13.444 -2.697 -0.702 ARG 8 HD2  polymer 1 1 135 ? ? ? 
PRD_000970 H66 H66 H 0 1 N N N -32.503 7.052  8.801  -14.108 -1.711 -2.027 ARG 8 HD3  polymer 1 1 136 ? ? ? 
PRD_000970 H67 H67 H 0 1 N N N -29.806 6.277  8.430  -11.925 -3.195 -3.031 ARG 8 HE   polymer 1 1 137 ? ? ? 
PRD_000970 H68 H68 H 0 0 N N N -31.891 7.081  5.090  -15.140 -3.648 -1.755 ARG 8 HH11 polymer 1 1 138 ? ? ? 
PRD_000970 H69 H69 H 0 0 N N N -32.745 6.691  6.546  -15.470 -5.044 -2.629 ARG 8 HH12 polymer 1 1 139 ? ? ? 
PRD_000970 H70 H70 H 0 0 N N N -29.604 7.133  5.077  -13.885 -5.907 -4.067 ARG 8 HH21 polymer 1 1 140 ? ? ? 
PRD_000970 H71 H71 H 0 0 N N N -28.715 6.783  6.522  -12.401 -5.139 -4.240 ARG 8 HH22 polymer 1 1 141 ? ? ? 
PRD_000970 H72 H72 H 0 1 N Y N ?       ?      ?      -13.181 3.439  0.880  ARG 8 HXT  polymer 1 1 142 ? ? ? 
# 
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_000970 N1  C1  SING N N 1   
PRD_000970 N1  H1  SING N N 2   
PRD_000970 N1  H2  SING N N 3   
PRD_000970 C1  C2  SING N N 4   
PRD_000970 C1  C3  SING N N 5   
PRD_000970 C1  H3  SING N N 6   
PRD_000970 C2  O1  DOUB N N 7   
PRD_000970 C3  C4  SING N N 8   
PRD_000970 C3  H4  SING N N 9   
PRD_000970 C3  H5  SING N N 10  
PRD_000970 C4  C5  SING N N 11  
PRD_000970 C4  C6  SING N N 12  
PRD_000970 C4  H6  SING N N 13  
PRD_000970 C5  H7  SING N N 14  
PRD_000970 C5  H8  SING N N 15  
PRD_000970 C5  H9  SING N N 16  
PRD_000970 C6  H10 SING N N 17  
PRD_000970 C6  H11 SING N N 18  
PRD_000970 C6  H12 SING N N 19  
PRD_000970 N2  C7  SING N N 20  
PRD_000970 N2  H13 SING N N 21  
PRD_000970 C7  C8  SING N N 22  
PRD_000970 C7  C9  SING N N 23  
PRD_000970 C7  H14 SING N N 24  
PRD_000970 C8  O2  DOUB N N 25  
PRD_000970 C9  O3  SING N N 26  
PRD_000970 C9  H15 SING N N 27  
PRD_000970 C9  H16 SING N N 28  
PRD_000970 O3  H17 SING N N 29  
PRD_000970 N3  C10 SING N N 30  
PRD_000970 N3  H18 SING N N 31  
PRD_000970 C10 C11 SING N N 32  
PRD_000970 C10 C12 SING N N 33  
PRD_000970 C10 H19 SING N N 34  
PRD_000970 C11 O4  DOUB N N 35  
PRD_000970 C12 S1  SING N N 36  
PRD_000970 C12 H20 SING N N 37  
PRD_000970 C12 H21 SING N N 38  
PRD_000970 S1  H22 SING N N 39  
PRD_000970 N4  C13 SING N N 40  
PRD_000970 N4  H23 SING N N 41  
PRD_000970 C13 C14 SING N N 42  
PRD_000970 C13 C15 SING N N 43  
PRD_000970 C13 H24 SING N N 44  
PRD_000970 C14 O5  DOUB N N 45  
PRD_000970 C15 C16 SING N N 46  
PRD_000970 C15 H25 SING N N 47  
PRD_000970 C15 H26 SING N N 48  
PRD_000970 C16 C17 SING N N 49  
PRD_000970 C16 H27 SING N N 50  
PRD_000970 C16 H28 SING N N 51  
PRD_000970 C17 O6  DOUB N N 52  
PRD_000970 C17 N5  SING N N 53  
PRD_000970 N5  H29 SING N N 54  
PRD_000970 N5  H30 SING N N 55  
PRD_000970 N6  C18 SING N N 56  
PRD_000970 N6  H31 SING N N 57  
PRD_000970 C18 C19 SING N N 58  
PRD_000970 C18 C20 SING N N 59  
PRD_000970 C18 H32 SING N N 60  
PRD_000970 C19 O7  DOUB N N 61  
PRD_000970 C20 C21 SING N N 62  
PRD_000970 C20 H33 SING N N 63  
PRD_000970 C20 H34 SING N N 64  
PRD_000970 C21 C22 SING N N 65  
PRD_000970 C21 C23 SING N N 66  
PRD_000970 C21 H35 SING N N 67  
PRD_000970 C22 H36 SING N N 68  
PRD_000970 C22 H37 SING N N 69  
PRD_000970 C22 H38 SING N N 70  
PRD_000970 C23 H39 SING N N 71  
PRD_000970 C23 H40 SING N N 72  
PRD_000970 C23 H41 SING N N 73  
PRD_000970 N7  C24 SING N N 74  
PRD_000970 N7  H42 SING N N 75  
PRD_000970 C24 C25 SING N N 76  
PRD_000970 C24 C26 SING N N 77  
PRD_000970 C24 H43 SING N N 78  
PRD_000970 C25 O8  DOUB N N 79  
PRD_000970 C26 C27 SING N N 80  
PRD_000970 C26 H44 SING N N 81  
PRD_000970 C26 H45 SING N N 82  
PRD_000970 C27 C28 DOUB Y N 83  
PRD_000970 C27 C29 SING Y N 84  
PRD_000970 C28 C30 SING Y N 85  
PRD_000970 C28 H46 SING N N 86  
PRD_000970 C29 C31 DOUB Y N 87  
PRD_000970 C29 H47 SING N N 88  
PRD_000970 C30 C32 DOUB Y N 89  
PRD_000970 C30 H48 SING N N 90  
PRD_000970 C31 C32 SING Y N 91  
PRD_000970 C31 H49 SING N N 92  
PRD_000970 C32 O9  SING N N 93  
PRD_000970 O9  H50 SING N N 94  
PRD_000970 N8  C33 SING N N 95  
PRD_000970 N8  H51 SING N N 96  
PRD_000970 C33 C34 SING N N 97  
PRD_000970 C33 C35 SING N N 98  
PRD_000970 C33 H52 SING N N 99  
PRD_000970 C34 O10 DOUB N N 100 
PRD_000970 C35 C36 SING N N 101 
PRD_000970 C35 H53 SING N N 102 
PRD_000970 C35 H54 SING N N 103 
PRD_000970 C36 C37 SING N N 104 
PRD_000970 C36 H55 SING N N 105 
PRD_000970 C36 H56 SING N N 106 
PRD_000970 C37 O11 DOUB N N 107 
PRD_000970 C37 N9  SING N N 108 
PRD_000970 N9  H57 SING N N 109 
PRD_000970 N9  H58 SING N N 110 
PRD_000970 N10 C38 SING N N 111 
PRD_000970 N10 H59 SING N N 112 
PRD_000970 C38 C39 SING N N 113 
PRD_000970 C38 C40 SING N N 114 
PRD_000970 C38 H60 SING N N 115 
PRD_000970 C39 O12 DOUB N N 116 
PRD_000970 C39 O13 SING N N 117 
PRD_000970 C40 C41 SING N N 118 
PRD_000970 C40 H61 SING N N 119 
PRD_000970 C40 H62 SING N N 120 
PRD_000970 C41 C42 SING N N 121 
PRD_000970 C41 H63 SING N N 122 
PRD_000970 C41 H64 SING N N 123 
PRD_000970 C42 N11 SING N N 124 
PRD_000970 C42 H65 SING N N 125 
PRD_000970 C42 H66 SING N N 126 
PRD_000970 N11 C43 SING N N 127 
PRD_000970 N11 H67 SING N N 128 
PRD_000970 C43 N12 SING N N 129 
PRD_000970 C43 N13 DOUB N N 130 
PRD_000970 N12 H68 SING N N 131 
PRD_000970 N12 H69 SING N N 132 
PRD_000970 N13 H70 SING N N 133 
PRD_000970 N13 H71 SING N N 134 
PRD_000970 O13 H72 SING N N 135 
PRD_000970 C2  N2  SING N N 136 
PRD_000970 C8  N3  SING N N 137 
PRD_000970 C11 N4  SING N N 138 
PRD_000970 C14 N6  SING N N 139 
PRD_000970 C19 N7  SING N N 140 
PRD_000970 C25 N8  SING N N 141 
PRD_000970 C34 N10 SING N N 142 
# 
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_000970 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CO)CS)CCC(=O)N)CC(C)C)Cc1ccc(O)cc1)CCC(=O)N)CCCNC(=[NH2+])/N"                                                                                                                                                                                                                                                                                                     
PRD_000970 InChI            InChI                1.03  "InChI=1S/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/p+1/t25-,26+,27-,28-,29-,30-,31+,32+/m1/s1" 
PRD_000970 InChIKey         InChI                1.03  SWZUPEQPZWJDHL-UXFZOBANSA-O                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000970 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                                                                                                               
PRD_000970 SMILES           CACTVS               3.370 "CC(C)C[CH](N)C(=O)N[CH](CO)C(=O)N[CH](CS)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                                                                                                                              
PRD_000970 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)N"                                                                                                                                                                                                                                                              
PRD_000970 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)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_000970 "SYSTEMATIC NAME" ACDLabs              12.01 "L-leucyl-L-seryl-L-cysteinyl-L-glutaminyl-L-leucyl-L-tyrosyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithine"                                                                                                                                                                                                                                                                       
PRD_000970 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-4-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
