data_PRDCC_000219
# 
_chem_comp.id                                    PRD_000219 
_chem_comp.name                                  "GRAMICIDIN S" 
_chem_comp.formula                               "C60 H92 N12 O10" 
_chem_comp.formula_weight                        1141.447 
_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_000219 N1  N1  N 0 1 N N N 5.977  37.184 4.841  3.520   4.958  0.513  VAL 1  N    polymer 1 1 1   ? ? ? 
PRD_000219 C1  C1  C 0 1 N N S 7.180  36.357 5.144  2.400   5.378  -0.355 VAL 1  CA   polymer 1 1 2   ? ? ? 
PRD_000219 C2  C2  C 0 1 N N N 6.945  34.852 5.029  1.107   5.249  0.407  VAL 1  C    polymer 1 1 3   ? ? ? 
PRD_000219 O1  O1  O 0 1 N N N 6.488  34.364 3.992  1.112   4.941  1.580  VAL 1  O    polymer 1 1 4   ? ? ? 
PRD_000219 C3  C3  C 0 1 N N N 7.835  36.728 6.504  2.353   4.484  -1.596 VAL 1  CB   polymer 1 1 5   ? ? ? 
PRD_000219 C4  C4  C 0 1 N N N 8.885  35.697 6.921  2.278   3.017  -1.166 VAL 1  CG1  polymer 1 1 6   ? ? ? 
PRD_000219 C5  C5  C 0 1 N N N 8.499  38.095 6.392  1.119   4.834  -2.431 VAL 1  CG2  polymer 1 1 7   ? ? ? 
PRD_000219 N2  N2  N 0 1 N N N 7.212  34.132 6.112  -0.068  5.484  -0.242 ORN 2  N    polymer 1 1 8   ? ? ? 
PRD_000219 C6  C6  C 0 1 N N S 7.686  32.788 5.886  -1.306  5.373  0.559  ORN 2  CA   polymer 1 1 9   ? ? ? 
PRD_000219 C7  C7  C 0 1 N N N 9.189  33.073 5.887  -1.695  6.753  1.094  ORN 2  CB   polymer 1 1 10  ? ? ? 
PRD_000219 C8  C8  C 0 1 N N N 9.693  33.625 7.268  -0.624  7.241  2.072  ORN 2  CG   polymer 1 1 11  ? ? ? 
PRD_000219 C9  C9  C 0 1 N N N 11.207 33.755 7.359  -1.012  8.620  2.608  ORN 2  CD   polymer 1 1 12  ? ? ? 
PRD_000219 N3  N3  N 0 1 N N N 11.664 34.346 8.615  0.016   9.089  3.546  ORN 2  NE   polymer 1 1 13  ? ? ? 
PRD_000219 C10 C10 C 0 1 N N N 7.665  31.590 6.791  -2.406  4.845  -0.313 ORN 2  C    polymer 1 1 14  ? ? ? 
PRD_000219 O2  O2  O 0 1 N N N 7.894  31.686 7.990  -2.363  5.043  -1.509 ORN 2  O    polymer 1 1 15  ? ? ? 
PRD_000219 N4  N4  N 0 1 N N N 7.559  30.420 6.181  -3.453  4.149  0.212  LEU 3  N    polymer 1 1 16  ? ? ? 
PRD_000219 C11 C11 C 0 1 N N S 7.835  29.237 6.966  -4.451  3.682  -0.779 LEU 3  CA   polymer 1 1 17  ? ? ? 
PRD_000219 C12 C12 C 0 1 N N N 9.078  28.499 6.314  -5.279  2.581  -0.188 LEU 3  C    polymer 1 1 18  ? ? ? 
PRD_000219 O3  O3  O 0 1 N N N 9.133  28.323 5.092  -5.852  2.757  0.865  LEU 3  O    polymer 1 1 19  ? ? ? 
PRD_000219 C13 C13 C 0 1 N N N 6.508  28.537 7.272  -3.728  3.163  -2.023 LEU 3  CB   polymer 1 1 20  ? ? ? 
PRD_000219 C14 C14 C 0 1 N N N 5.700  29.717 7.946  -4.755  2.824  -3.105 LEU 3  CG   polymer 1 1 21  ? ? ? 
PRD_000219 C15 C15 C 0 1 N N N 5.130  30.806 7.010  -5.424  4.110  -3.595 LEU 3  CD1  polymer 1 1 22  ? ? ? 
PRD_000219 C16 C16 C 0 1 N N N 4.564  29.296 8.797  -4.053  2.136  -4.278 LEU 3  CD2  polymer 1 1 23  ? ? ? 
PRD_000219 N5  N5  N 0 1 N N N 10.126 28.230 7.117  -5.390  1.384  -0.828 DPN 4  N    polymer 1 1 24  ? ? ? 
PRD_000219 C17 C17 C 0 1 N N R 11.422 27.688 6.624  -6.319  0.409  -0.226 DPN 4  CA   polymer 1 1 25  ? ? ? 
PRD_000219 C18 C18 C 0 1 N N N 11.777 28.393 5.276  -5.641  -0.920 -0.061 DPN 4  C    polymer 1 1 26  ? ? ? 
PRD_000219 O4  O4  O 0 1 N N N 12.035 29.597 5.265  -4.542  -0.982 0.448  DPN 4  O    polymer 1 1 27  ? ? ? 
PRD_000219 C19 C19 C 0 1 N N N 12.545 27.838 7.689  -6.772  0.920  1.143  DPN 4  CB   polymer 1 1 28  ? ? ? 
PRD_000219 C20 C20 C 0 1 Y N N 13.841 27.191 7.269  -7.655  -0.111 1.797  DPN 4  CG   polymer 1 1 29  ? ? ? 
PRD_000219 C21 C21 C 0 1 Y N N 14.070 25.836 7.486  -7.115  -1.018 2.690  DPN 4  CD1  polymer 1 1 30  ? ? ? 
PRD_000219 C22 C22 C 0 1 Y N N 14.794 27.921 6.582  -9.007  -0.147 1.508  DPN 4  CD2  polymer 1 1 31  ? ? ? 
PRD_000219 C23 C23 C 0 1 Y N N 15.243 25.239 7.049  -7.926  -1.964 3.289  DPN 4  CE1  polymer 1 1 32  ? ? ? 
PRD_000219 C24 C24 C 0 1 Y N N 15.963 27.329 6.146  -9.817  -1.093 2.107  DPN 4  CE2  polymer 1 1 33  ? ? ? 
PRD_000219 C25 C25 C 0 1 Y N N 16.187 25.988 6.379  -9.276  -2.003 2.996  DPN 4  CZ   polymer 1 1 34  ? ? ? 
PRD_000219 N6  N6  N 0 1 N N N 11.958 27.618 4.199  -6.253  -2.043 -0.478 PRO 5  N    polymer 1 1 35  ? ? ? 
PRD_000219 C26 C26 C 0 1 N N S 11.959 28.071 2.787  -5.827  -3.421 -0.207 PRO 5  CA   polymer 1 1 36  ? ? ? 
PRD_000219 C27 C27 C 0 1 N N N 10.768 28.687 2.006  -4.341  -3.539 -0.125 PRO 5  C    polymer 1 1 37  ? ? ? 
PRD_000219 O5  O5  O 0 1 N N N 10.954 28.722 0.792  -3.677  -2.557 0.132  PRO 5  O    polymer 1 1 38  ? ? ? 
PRD_000219 C28 C28 C 0 1 N N N 12.220 26.764 2.018  -6.396  -4.304 -1.331 PRO 5  CB   polymer 1 1 39  ? ? ? 
PRD_000219 C29 C29 C 0 1 N N N 12.908 25.871 2.915  -7.622  -3.523 -1.842 PRO 5  CG   polymer 1 1 40  ? ? ? 
PRD_000219 C30 C30 C 0 1 N N N 12.620 26.308 4.319  -7.473  -2.092 -1.301 PRO 5  CD   polymer 1 1 41  ? ? ? 
PRD_000219 N7  N7  N 0 1 N N N 9.612  29.075 2.529  -3.724  -4.728 -0.334 VAL 6  N    polymer 1 1 42  ? ? ? 
PRD_000219 C31 C31 C 0 1 N N S 8.650  29.707 1.601  -2.451  -4.954 0.359  VAL 6  CA   polymer 1 1 43  ? ? ? 
PRD_000219 C32 C32 C 0 1 N N N 7.795  30.788 2.200  -1.276  -4.758 -0.561 VAL 6  C    polymer 1 1 44  ? ? ? 
PRD_000219 O6  O6  O 0 1 N N N 7.180  30.659 3.237  -1.429  -4.604 -1.754 VAL 6  O    polymer 1 1 45  ? ? ? 
PRD_000219 C33 C33 C 0 1 N N N 7.854  28.749 0.756  -2.425  -6.383 0.904  VAL 6  CB   polymer 1 1 46  ? ? ? 
PRD_000219 C34 C34 C 0 1 N N N 6.806  29.541 -0.035 -3.609  -6.589 1.852  VAL 6  CG1  polymer 1 1 47  ? ? ? 
PRD_000219 C35 C35 C 0 1 N N N 8.794  28.056 -0.191 -2.524  -7.374 -0.258 VAL 6  CG2  polymer 1 1 48  ? ? ? 
PRD_000219 N8  N8  N 0 1 N N N 7.910  31.894 1.494  -0.027  -4.760 0.002  ORN 7  N    polymer 1 1 49  ? ? ? 
PRD_000219 C36 C36 C 0 1 N N S 7.693  33.198 2.020  1.115   -4.602 -0.925 ORN 7  CA   polymer 1 1 50  ? ? ? 
PRD_000219 C37 C37 C 0 1 N N N 9.019  33.689 2.631  0.838   -3.453 -1.897 ORN 7  CB   polymer 1 1 51  ? ? ? 
PRD_000219 C38 C38 C 0 1 N N N 9.779  34.838 2.013  0.569   -2.171 -1.107 ORN 7  CG   polymer 1 1 52  ? ? ? 
PRD_000219 C39 C39 C 0 1 N N N 11.280 34.737 2.316  0.399   -1.000 -2.077 ORN 7  CD   polymer 1 1 53  ? ? ? 
PRD_000219 N9  N9  N 0 1 N N N 11.968 36.023 2.267  0.141   0.231  -1.319 ORN 7  NE   polymer 1 1 54  ? ? ? 
PRD_000219 C40 C40 C 0 1 N N N 7.200  33.873 0.778  2.341   -4.291 -0.107 ORN 7  C    polymer 1 1 55  ? ? ? 
PRD_000219 O7  O7  O 0 1 N N N 7.355  33.369 -0.334 2.392   -4.636 1.054  ORN 7  O    polymer 1 1 56  ? ? ? 
PRD_000219 N10 N10 N 0 1 N N N 6.651  35.040 0.957  3.388   -3.628 -0.660 LEU 8  N    polymer 1 1 57  ? ? ? 
PRD_000219 C41 C41 C 0 1 N N S 5.579  35.395 0.092  4.519   -3.327 0.246  LEU 8  CA   polymer 1 1 58  ? ? ? 
PRD_000219 C42 C42 C 0 1 N N N 5.057  36.422 0.937  5.228   -2.100 -0.246 LEU 8  C    polymer 1 1 59  ? ? ? 
PRD_000219 O8  O8  O 0 1 N N N 4.695  36.245 2.110  5.552   -2.016 -1.412 LEU 8  O    polymer 1 1 60  ? ? ? 
PRD_000219 C43 C43 C 0 1 N N N 4.540  34.291 0.035  5.492   -4.508 0.261  LEU 8  CB   polymer 1 1 61  ? ? ? 
PRD_000219 C44 C44 C 0 1 N N N 4.943  32.881 -0.336 4.801   -5.730 0.870  LEU 8  CG   polymer 1 1 62  ? ? ? 
PRD_000219 C45 C45 C 0 1 N N N 3.773  31.967 -0.019 5.728   -6.943 0.771  LEU 8  CD1  polymer 1 1 63  ? ? ? 
PRD_000219 C46 C46 C 0 1 N N N 5.293  32.848 -1.791 4.478   -5.453 2.340  LEU 8  CD2  polymer 1 1 64  ? ? ? 
PRD_000219 N11 N11 N 0 1 N N N 5.265  37.570 0.403  5.510   -1.079 0.610  DPN 9  N    polymer 1 1 65  ? ? ? 
PRD_000219 C47 C47 C 0 1 N N R 4.800  38.639 1.115  6.212   0.074  0.006  DPN 9  CA   polymer 1 1 66  ? ? ? 
PRD_000219 C48 C48 C 0 1 N N N 5.491  38.588 2.523  5.632   1.347  0.562  DPN 9  C    polymer 1 1 67  ? ? ? 
PRD_000219 O9  O9  O 0 1 N N N 6.616  38.114 2.586  4.654   1.305  1.279  DPN 9  O    polymer 1 1 68  ? ? ? 
PRD_000219 C49 C49 C 0 1 N N N 4.946  39.888 0.319  7.703   0.001  0.343  DPN 9  CB   polymer 1 1 69  ? ? ? 
PRD_000219 C50 C50 C 0 1 Y N N 3.897  40.772 0.552  8.156   -1.436 0.305  DPN 9  CG   polymer 1 1 70  ? ? ? 
PRD_000219 C51 C51 C 0 1 Y N N 2.615  40.499 0.149  8.633   -1.979 -0.873 DPN 9  CD1  polymer 1 1 71  ? ? ? 
PRD_000219 C52 C52 C 0 1 Y N N 4.106  41.630 1.598  8.101   -2.209 1.449  DPN 9  CD2  polymer 1 1 72  ? ? ? 
PRD_000219 C53 C53 C 0 1 Y N N 1.597  41.281 0.615  9.049   -3.296 -0.909 DPN 9  CE1  polymer 1 1 73  ? ? ? 
PRD_000219 C54 C54 C 0 1 Y N N 3.125  42.400 2.069  8.517   -3.526 1.414  DPN 9  CE2  polymer 1 1 74  ? ? ? 
PRD_000219 C55 C55 C 0 1 Y N N 1.855  42.240 1.586  8.989   -4.071 0.235  DPN 9  CZ   polymer 1 1 75  ? ? ? 
PRD_000219 N12 N12 N 0 1 N N N 5.098  39.558 3.331  6.198   2.530  0.264  PRO 10 N    polymer 1 1 76  ? ? ? 
PRD_000219 C56 C56 C 0 1 N N S 5.915  39.545 4.556  5.722   3.838  0.726  PRO 10 CA   polymer 1 1 77  ? ? ? 
PRD_000219 C57 C57 C 0 1 N N N 5.797  38.334 5.459  4.537   4.286  -0.103 PRO 10 C    polymer 1 1 78  ? ? ? 
PRD_000219 O10 O10 O 0 1 N N N 5.870  38.515 6.677  4.488   4.044  -1.291 PRO 10 O    polymer 1 1 79  ? ? ? 
PRD_000219 C58 C58 C 0 1 N N N 5.444  40.811 5.302  6.872   4.840  0.559  PRO 10 CB   polymer 1 1 80  ? ? ? 
PRD_000219 C59 C59 C 0 1 N N N 4.059  40.922 4.937  7.959   4.112  -0.248 PRO 10 CG   polymer 1 1 81  ? ? ? 
PRD_000219 C60 C60 C 0 1 N N N 3.985  40.515 3.475  7.390   2.723  -0.566 PRO 10 CD   polymer 1 1 82  ? ? ? 
PRD_000219 H1  H1  H 0 1 N N N 5.307  36.866 4.170  3.534   5.153  1.463  VAL 1  H    polymer 1 1 83  ? ? ? 
PRD_000219 H2  H2  H 0 1 N N N 7.928  36.606 4.377  2.542   6.415  -0.658 VAL 1  HA   polymer 1 1 84  ? ? ? 
PRD_000219 H3  H3  H 0 1 N N N 7.050  36.771 7.273  3.252   4.642  -2.192 VAL 1  HB   polymer 1 1 85  ? ? ? 
PRD_000219 H4  H4  H 0 0 N N N 9.326  35.991 7.885  1.325   2.833  -0.670 VAL 1  HG11 polymer 1 1 86  ? ? ? 
PRD_000219 H5  H5  H 0 0 N N N 8.410  34.710 7.021  2.361   2.377  -2.044 VAL 1  HG12 polymer 1 1 87  ? ? ? 
PRD_000219 H6  H6  H 0 0 N N N 9.674  35.648 6.156  3.094   2.798  -0.478 VAL 1  HG13 polymer 1 1 88  ? ? ? 
PRD_000219 H7  H7  H 0 0 N N N 8.963  38.358 7.354  0.970   5.914  -2.423 VAL 1  HG21 polymer 1 1 89  ? ? ? 
PRD_000219 H8  H8  H 0 0 N N N 9.271  38.064 5.609  1.266   4.495  -3.456 VAL 1  HG22 polymer 1 1 90  ? ? ? 
PRD_000219 H9  H9  H 0 0 N N N 7.742  38.850 6.131  0.243   4.344  -2.007 VAL 1  HG23 polymer 1 1 91  ? ? ? 
PRD_000219 H10 H10 H 0 1 N N N 7.091  34.501 7.034  -0.091  5.714  -1.184 ORN 2  H    polymer 1 1 92  ? ? ? 
PRD_000219 H11 H11 H 0 1 N N N 7.399  32.466 4.874  -1.141  4.692  1.393  ORN 2  HA   polymer 1 1 93  ? ? ? 
PRD_000219 H12 H12 H 0 1 N N N 9.726  32.139 5.663  -1.776  7.455  0.265  ORN 2  HB2  polymer 1 1 94  ? ? ? 
PRD_000219 H13 H13 H 0 1 N N N 9.408  33.818 5.108  -2.653  6.686  1.609  ORN 2  HB3  polymer 1 1 95  ? ? ? 
PRD_000219 H14 H14 H 0 1 N N N 9.249  34.619 7.428  -0.542  6.538  2.902  ORN 2  HG2  polymer 1 1 96  ? ? ? 
PRD_000219 H15 H15 H 0 1 N N N 9.355  32.940 8.060  0.335   7.308  1.558  ORN 2  HG3  polymer 1 1 97  ? ? ? 
PRD_000219 H16 H16 H 0 1 N N N 11.649 32.752 7.264  -1.094  9.322  1.778  ORN 2  HD2  polymer 1 1 98  ? ? ? 
PRD_000219 H17 H17 H 0 1 N N N 11.553 34.389 6.529  -1.971  8.553  3.122  ORN 2  HD3  polymer 1 1 99  ? ? ? 
PRD_000219 H18 H18 H 0 1 N N N 12.662 34.404 8.613  0.926   9.098  3.111  ORN 2  HE1  polymer 1 1 100 ? ? ? 
PRD_000219 H19 H19 H 0 1 N N N 11.277 35.263 8.712  -0.218  9.998  3.914  ORN 2  HE2  polymer 1 1 101 ? ? ? 
PRD_000219 H20 H20 H 0 1 N N N 7.299  30.357 5.217  -3.538  3.972  1.162  LEU 3  H    polymer 1 1 102 ? ? ? 
PRD_000219 H21 H21 H 0 1 N N N 8.203  29.595 7.939  -5.100  4.512  -1.058 LEU 3  HA   polymer 1 1 103 ? ? ? 
PRD_000219 H22 H22 H 0 1 N N N 6.016  28.182 6.354  -3.049  3.930  -2.395 LEU 3  HB2  polymer 1 1 104 ? ? ? 
PRD_000219 H23 H23 H 0 1 N N N 6.645  27.693 7.964  -3.161  2.268  -1.767 LEU 3  HB3  polymer 1 1 105 ? ? ? 
PRD_000219 H24 H24 H 0 1 N N N 6.417  30.228 8.605  -5.511  2.155  -2.692 LEU 3  HG   polymer 1 1 106 ? ? ? 
PRD_000219 H25 H25 H 0 0 N N N 4.595  31.560 7.607  -6.213  3.861  -4.305 LEU 3  HD11 polymer 1 1 107 ? ? ? 
PRD_000219 H26 H26 H 0 0 N N N 5.954  31.288 6.464  -5.854  4.642  -2.746 LEU 3  HD12 polymer 1 1 108 ? ? ? 
PRD_000219 H27 H27 H 0 0 N N N 4.435  30.346 6.293  -4.682  4.742  -4.082 LEU 3  HD13 polymer 1 1 109 ? ? ? 
PRD_000219 H28 H28 H 0 0 N N N 4.070  30.185 9.217  -3.576  1.220  -3.929 LEU 3  HD21 polymer 1 1 110 ? ? ? 
PRD_000219 H29 H29 H 0 0 N N N 3.843  28.728 8.191  -4.784  1.894  -5.049 LEU 3  HD22 polymer 1 1 111 ? ? ? 
PRD_000219 H30 H30 H 0 0 N N N 4.935  28.662 9.616  -3.297  2.804  -4.691 LEU 3  HD23 polymer 1 1 112 ? ? ? 
PRD_000219 H31 H31 H 0 1 N N N 10.028 28.404 8.097  -4.888  1.184  -1.633 DPN 4  H    polymer 1 1 113 ? ? ? 
PRD_000219 H32 H32 H 0 1 N N N 11.297 26.615 6.417  -7.189  0.294  -0.871 DPN 4  HA   polymer 1 1 114 ? ? ? 
PRD_000219 H33 H33 H 0 1 N N N 12.726 28.909 7.859  -5.899  1.101  1.771  DPN 4  HB2  polymer 1 1 115 ? ? ? 
PRD_000219 H34 H34 H 0 1 N N N 12.206 27.370 8.625  -7.328  1.849  1.019  DPN 4  HB3  polymer 1 1 116 ? ? ? 
PRD_000219 H35 H35 H 0 1 N N N 13.327 25.243 8.000  -6.060  -0.988 2.919  DPN 4  HD1  polymer 1 1 117 ? ? ? 
PRD_000219 H36 H36 H 0 1 N N N 14.622 28.969 6.384  -9.429  0.565  0.814  DPN 4  HD2  polymer 1 1 118 ? ? ? 
PRD_000219 H37 H37 H 0 1 N N N 15.417 24.189 7.233  -7.504  -2.673 3.986  DPN 4  HE1  polymer 1 1 119 ? ? ? 
PRD_000219 H38 H38 H 0 1 N N N 16.702 27.916 5.622  -10.873 -1.120 1.882  DPN 4  HE2  polymer 1 1 120 ? ? ? 
PRD_000219 H39 H39 H 0 1 N N N 17.101 25.525 6.037  -9.909  -2.742 3.464  DPN 4  HZ   polymer 1 1 121 ? ? ? 
PRD_000219 H40 H40 H 0 1 N N N 12.829 28.727 2.635  -6.264  -3.745 0.751  PRO 5  HA   polymer 1 1 122 ? ? ? 
PRD_000219 H41 H41 H 0 1 N N N 11.266 26.317 1.700  -5.663  -4.427 -2.128 PRO 5  HB2  polymer 1 1 123 ? ? ? 
PRD_000219 H42 H42 H 0 1 N N N 12.844 26.965 1.135  -6.699  -5.274 -0.937 PRO 5  HB3  polymer 1 1 124 ? ? ? 
PRD_000219 H43 H43 H 0 1 N N N 12.550 24.842 2.764  -7.632  -3.513 -2.931 PRO 5  HG2  polymer 1 1 125 ? ? ? 
PRD_000219 H44 H44 H 0 1 N N N 13.991 25.914 2.726  -8.538  -3.974 -1.462 PRO 5  HG3  polymer 1 1 126 ? ? ? 
PRD_000219 H45 H45 H 0 1 N N N 13.555 26.401 4.891  -8.340  -1.836 -0.691 PRO 5  HD2  polymer 1 1 127 ? ? ? 
PRD_000219 H46 H46 H 0 1 N N N 11.956 25.586 4.817  -7.386  -1.391 -2.131 PRO 5  HD3  polymer 1 1 128 ? ? ? 
PRD_000219 H47 H47 H 0 1 N N N 9.403  28.947 3.498  -4.108  -5.402 -0.916 VAL 6  H    polymer 1 1 129 ? ? ? 
PRD_000219 H48 H48 H 0 1 N N N 9.283  30.239 0.876  -2.371  -4.255 1.192  VAL 6  HA   polymer 1 1 130 ? ? ? 
PRD_000219 H49 H49 H 0 1 N N N 7.352  28.009 1.397  -1.494  -6.549 1.444  VAL 6  HB   polymer 1 1 131 ? ? ? 
PRD_000219 H50 H50 H 0 0 N N N 6.217  28.851 -0.657 -4.541  -6.511 1.292  VAL 6  HG11 polymer 1 1 132 ? ? ? 
PRD_000219 H51 H51 H 0 0 N N N 6.138  30.065 0.664  -3.541  -7.576 2.309  VAL 6  HG12 polymer 1 1 133 ? ? ? 
PRD_000219 H52 H52 H 0 0 N N N 7.311  30.275 -0.679 -3.588  -5.826 2.630  VAL 6  HG13 polymer 1 1 134 ? ? ? 
PRD_000219 H53 H53 H 0 0 N N N 8.229  27.350 -0.818 -1.681  -7.227 -0.933 VAL 6  HG21 polymer 1 1 135 ? ? ? 
PRD_000219 H54 H54 H 0 0 N N N 9.286  28.803 -0.831 -2.506  -8.392 0.130  VAL 6  HG22 polymer 1 1 136 ? ? ? 
PRD_000219 H55 H55 H 0 0 N N N 9.555  27.508 0.384  -3.456  -7.208 -0.799 VAL 6  HG23 polymer 1 1 137 ? ? ? 
PRD_000219 H56 H56 H 0 1 N N N 8.165  31.812 0.531  0.102   -4.860 0.958  ORN 7  H    polymer 1 1 138 ? ? ? 
PRD_000219 H57 H57 H 0 1 N N N 6.908  33.195 2.790  1.268   -5.526 -1.482 ORN 7  HA   polymer 1 1 139 ? ? ? 
PRD_000219 H58 H58 H 0 1 N N N 8.797  33.982 3.668  1.703   -3.307 -2.544 ORN 7  HB2  polymer 1 1 140 ? ? ? 
PRD_000219 H59 H59 H 0 1 N N N 9.702  32.826 2.632  -0.034  -3.694 -2.505 ORN 7  HB3  polymer 1 1 141 ? ? ? 
PRD_000219 H60 H60 H 0 1 N N N 9.631  34.821 0.923  -0.341  -2.290 -0.519 ORN 7  HG2  polymer 1 1 142 ? ? ? 
PRD_000219 H61 H61 H 0 1 N N N 9.393  35.784 2.421  1.409   -1.971 -0.441 ORN 7  HG3  polymer 1 1 143 ? ? ? 
PRD_000219 H62 H62 H 0 1 N N N 11.405 34.313 3.323  1.309   -0.880 -2.665 ORN 7  HD2  polymer 1 1 144 ? ? ? 
PRD_000219 H63 H63 H 0 1 N N N 11.741 34.066 1.576  -0.441  -1.199 -2.743 ORN 7  HD3  polymer 1 1 145 ? ? ? 
PRD_000219 H64 H64 H 0 1 N N N 12.938 35.891 2.472  0.025   1.020  -1.937 ORN 7  HE1  polymer 1 1 146 ? ? ? 
PRD_000219 H65 H65 H 0 1 N N N 11.872 36.418 1.353  -0.661  0.123  -0.716 ORN 7  HE2  polymer 1 1 147 ? ? ? 
PRD_000219 H66 H66 H 0 1 N N N 6.970  35.661 1.673  3.395   -3.367 -1.594 LEU 8  H    polymer 1 1 148 ? ? ? 
PRD_000219 H67 H67 H 0 1 N N N 5.891  35.741 -0.904 4.143   -3.151 1.254  LEU 8  HA   polymer 1 1 149 ? ? ? 
PRD_000219 H68 H68 H 0 1 N N N 4.082  34.236 1.034  5.801   -4.737 -0.759 LEU 8  HB2  polymer 1 1 150 ? ? ? 
PRD_000219 H69 H69 H 0 1 N N N 3.783  34.607 -0.698 6.367   -4.251 0.857  LEU 8  HB3  polymer 1 1 151 ? ? ? 
PRD_000219 H70 H70 H 0 1 N N N 5.815  32.579 0.262  3.878   -5.933 0.327  LEU 8  HG   polymer 1 1 152 ? ? ? 
PRD_000219 H71 H71 H 0 0 N N N 4.036  30.931 -0.279 6.652   -6.739 1.314  LEU 8  HD11 polymer 1 1 153 ? ? ? 
PRD_000219 H72 H72 H 0 0 N N N 3.540  32.028 1.054  5.236   -7.813 1.205  LEU 8  HD12 polymer 1 1 154 ? ? ? 
PRD_000219 H73 H73 H 0 0 N N N 2.895  32.280 -0.603 5.958   -7.140 -0.276 LEU 8  HD13 polymer 1 1 155 ? ? ? 
PRD_000219 H74 H74 H 0 0 N N N 5.588  31.827 -2.075 5.401   -5.249 2.882  LEU 8  HD21 polymer 1 1 156 ? ? ? 
PRD_000219 H75 H75 H 0 0 N N N 4.420  33.155 -2.385 3.817   -4.589 2.410  LEU 8  HD22 polymer 1 1 157 ? ? ? 
PRD_000219 H76 H76 H 0 0 N N N 6.128  33.538 -1.983 3.986   -6.323 2.774  LEU 8  HD23 polymer 1 1 158 ? ? ? 
PRD_000219 H77 H77 H 0 1 N N N 5.735  37.675 -0.473 5.267   -1.106 1.549  DPN 9  H    polymer 1 1 159 ? ? ? 
PRD_000219 H78 H78 H 0 1 N N N 3.725  38.498 1.298  6.081   0.056  -1.076 DPN 9  HA   polymer 1 1 160 ? ? ? 
PRD_000219 H79 H79 H 0 1 N N N 5.892  40.377 0.594  8.269   0.581  -0.385 DPN 9  HB2  polymer 1 1 161 ? ? ? 
PRD_000219 H80 H80 H 0 1 N N N 4.964  39.629 -0.750 7.870   0.408  1.341  DPN 9  HB3  polymer 1 1 162 ? ? ? 
PRD_000219 H81 H81 H 0 1 N N N 2.414  39.680 -0.525 8.680   -1.373 -1.767 DPN 9  HD1  polymer 1 1 163 ? ? ? 
PRD_000219 H82 H82 H 0 1 N N N 5.085  41.684 2.051  7.733   -1.783 2.371  DPN 9  HD2  polymer 1 1 164 ? ? ? 
PRD_000219 H83 H83 H 0 1 N N N 0.596  41.154 0.230  9.421   -3.721 -1.830 DPN 9  HE1  polymer 1 1 165 ? ? ? 
PRD_000219 H84 H84 H 0 1 N N N 3.331  43.143 2.825  8.474   -4.130 2.309  DPN 9  HE2  polymer 1 1 166 ? ? ? 
PRD_000219 H85 H85 H 0 1 N N N 1.053  42.859 1.960  9.314   -5.101 0.207  DPN 9  HZ   polymer 1 1 167 ? ? ? 
PRD_000219 H86 H86 H 0 1 N N N 6.973  39.679 4.285  5.438   3.781  1.774  PRO 10 HA   polymer 1 1 168 ? ? ? 
PRD_000219 H87 H87 H 0 1 N N N 5.555  40.690 6.390  6.528   5.720  0.016  PRO 10 HB2  polymer 1 1 169 ? ? ? 
PRD_000219 H88 H88 H 0 1 N N N 6.009  41.695 4.972  7.261   5.130  1.535  PRO 10 HB3  polymer 1 1 170 ? ? ? 
PRD_000219 H89 H89 H 0 1 N N N 3.445  40.250 5.554  8.167   4.653  -1.171 PRO 10 HG2  polymer 1 1 171 ? ? ? 
PRD_000219 H90 H90 H 0 1 N N N 3.710  41.957 5.065  8.868   4.018  0.346  PRO 10 HG3  polymer 1 1 172 ? ? ? 
PRD_000219 H91 H91 H 0 1 N N N 4.126  41.385 2.816  8.131   1.958  -0.333 PRO 10 HD2  polymer 1 1 173 ? ? ? 
PRD_000219 H92 H92 H 0 1 N N N 3.021  40.035 3.248  7.120   2.667  -1.620 PRO 10 HD3  polymer 1 1 174 ? ? ? 
# 
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_000219 N1  C1  SING N N 1   
PRD_000219 N1  H1  SING N N 2   
PRD_000219 C1  C2  SING N N 3   
PRD_000219 C1  C3  SING N N 4   
PRD_000219 C1  H2  SING N N 5   
PRD_000219 C2  O1  DOUB N N 6   
PRD_000219 C3  C4  SING N N 7   
PRD_000219 C3  C5  SING N N 8   
PRD_000219 C3  H3  SING N N 9   
PRD_000219 C4  H4  SING N N 10  
PRD_000219 C4  H5  SING N N 11  
PRD_000219 C4  H6  SING N N 12  
PRD_000219 C5  H7  SING N N 13  
PRD_000219 C5  H8  SING N N 14  
PRD_000219 C5  H9  SING N N 15  
PRD_000219 N2  C6  SING N N 16  
PRD_000219 N2  H10 SING N N 17  
PRD_000219 C6  C7  SING N N 18  
PRD_000219 C6  C10 SING N N 19  
PRD_000219 C6  H11 SING N N 20  
PRD_000219 C7  C8  SING N N 21  
PRD_000219 C7  H12 SING N N 22  
PRD_000219 C7  H13 SING N N 23  
PRD_000219 C8  C9  SING N N 24  
PRD_000219 C8  H14 SING N N 25  
PRD_000219 C8  H15 SING N N 26  
PRD_000219 C9  N3  SING N N 27  
PRD_000219 C9  H16 SING N N 28  
PRD_000219 C9  H17 SING N N 29  
PRD_000219 N3  H18 SING N N 30  
PRD_000219 N3  H19 SING N N 31  
PRD_000219 C10 O2  DOUB N N 32  
PRD_000219 N4  C11 SING N N 33  
PRD_000219 N4  H20 SING N N 34  
PRD_000219 C11 C12 SING N N 35  
PRD_000219 C11 C13 SING N N 36  
PRD_000219 C11 H21 SING N N 37  
PRD_000219 C12 O3  DOUB N N 38  
PRD_000219 C13 C14 SING N N 39  
PRD_000219 C13 H22 SING N N 40  
PRD_000219 C13 H23 SING N N 41  
PRD_000219 C14 C15 SING N N 42  
PRD_000219 C14 C16 SING N N 43  
PRD_000219 C14 H24 SING N N 44  
PRD_000219 C15 H25 SING N N 45  
PRD_000219 C15 H26 SING N N 46  
PRD_000219 C15 H27 SING N N 47  
PRD_000219 C16 H28 SING N N 48  
PRD_000219 C16 H29 SING N N 49  
PRD_000219 C16 H30 SING N N 50  
PRD_000219 N5  C17 SING N N 51  
PRD_000219 N5  H31 SING N N 52  
PRD_000219 C17 C18 SING N N 53  
PRD_000219 C17 C19 SING N N 54  
PRD_000219 C17 H32 SING N N 55  
PRD_000219 C18 O4  DOUB N N 56  
PRD_000219 C19 C20 SING N N 57  
PRD_000219 C19 H33 SING N N 58  
PRD_000219 C19 H34 SING N N 59  
PRD_000219 C20 C21 DOUB Y N 60  
PRD_000219 C20 C22 SING Y N 61  
PRD_000219 C21 C23 SING Y N 62  
PRD_000219 C21 H35 SING N N 63  
PRD_000219 C22 C24 DOUB Y N 64  
PRD_000219 C22 H36 SING N N 65  
PRD_000219 C23 C25 DOUB Y N 66  
PRD_000219 C23 H37 SING N N 67  
PRD_000219 C24 C25 SING Y N 68  
PRD_000219 C24 H38 SING N N 69  
PRD_000219 C25 H39 SING N N 70  
PRD_000219 N6  C26 SING N N 71  
PRD_000219 N6  C30 SING N N 72  
PRD_000219 C26 C27 SING N N 73  
PRD_000219 C26 C28 SING N N 74  
PRD_000219 C26 H40 SING N N 75  
PRD_000219 C27 O5  DOUB N N 76  
PRD_000219 C28 C29 SING N N 77  
PRD_000219 C28 H41 SING N N 78  
PRD_000219 C28 H42 SING N N 79  
PRD_000219 C29 C30 SING N N 80  
PRD_000219 C29 H43 SING N N 81  
PRD_000219 C29 H44 SING N N 82  
PRD_000219 C30 H45 SING N N 83  
PRD_000219 C30 H46 SING N N 84  
PRD_000219 N7  C31 SING N N 85  
PRD_000219 N7  H47 SING N N 86  
PRD_000219 C31 C32 SING N N 87  
PRD_000219 C31 C33 SING N N 88  
PRD_000219 C31 H48 SING N N 89  
PRD_000219 C32 O6  DOUB N N 90  
PRD_000219 C33 C34 SING N N 91  
PRD_000219 C33 C35 SING N N 92  
PRD_000219 C33 H49 SING N N 93  
PRD_000219 C34 H50 SING N N 94  
PRD_000219 C34 H51 SING N N 95  
PRD_000219 C34 H52 SING N N 96  
PRD_000219 C35 H53 SING N N 97  
PRD_000219 C35 H54 SING N N 98  
PRD_000219 C35 H55 SING N N 99  
PRD_000219 N8  C36 SING N N 100 
PRD_000219 N8  H56 SING N N 101 
PRD_000219 C36 C37 SING N N 102 
PRD_000219 C36 C40 SING N N 103 
PRD_000219 C36 H57 SING N N 104 
PRD_000219 C37 C38 SING N N 105 
PRD_000219 C37 H58 SING N N 106 
PRD_000219 C37 H59 SING N N 107 
PRD_000219 C38 C39 SING N N 108 
PRD_000219 C38 H60 SING N N 109 
PRD_000219 C38 H61 SING N N 110 
PRD_000219 C39 N9  SING N N 111 
PRD_000219 C39 H62 SING N N 112 
PRD_000219 C39 H63 SING N N 113 
PRD_000219 N9  H64 SING N N 114 
PRD_000219 N9  H65 SING N N 115 
PRD_000219 C40 O7  DOUB N N 116 
PRD_000219 N10 C41 SING N N 117 
PRD_000219 N10 H66 SING N N 118 
PRD_000219 C41 C42 SING N N 119 
PRD_000219 C41 C43 SING N N 120 
PRD_000219 C41 H67 SING N N 121 
PRD_000219 C42 O8  DOUB N N 122 
PRD_000219 C43 C44 SING N N 123 
PRD_000219 C43 H68 SING N N 124 
PRD_000219 C43 H69 SING N N 125 
PRD_000219 C44 C45 SING N N 126 
PRD_000219 C44 C46 SING N N 127 
PRD_000219 C44 H70 SING N N 128 
PRD_000219 C45 H71 SING N N 129 
PRD_000219 C45 H72 SING N N 130 
PRD_000219 C45 H73 SING N N 131 
PRD_000219 C46 H74 SING N N 132 
PRD_000219 C46 H75 SING N N 133 
PRD_000219 C46 H76 SING N N 134 
PRD_000219 N11 C47 SING N N 135 
PRD_000219 N11 H77 SING N N 136 
PRD_000219 C47 C48 SING N N 137 
PRD_000219 C47 C49 SING N N 138 
PRD_000219 C47 H78 SING N N 139 
PRD_000219 C48 O9  DOUB N N 140 
PRD_000219 C49 C50 SING N N 141 
PRD_000219 C49 H79 SING N N 142 
PRD_000219 C49 H80 SING N N 143 
PRD_000219 C50 C51 DOUB Y N 144 
PRD_000219 C50 C52 SING Y N 145 
PRD_000219 C51 C53 SING Y N 146 
PRD_000219 C51 H81 SING N N 147 
PRD_000219 C52 C54 DOUB Y N 148 
PRD_000219 C52 H82 SING N N 149 
PRD_000219 C53 C55 DOUB Y N 150 
PRD_000219 C53 H83 SING N N 151 
PRD_000219 C54 C55 SING Y N 152 
PRD_000219 C54 H84 SING N N 153 
PRD_000219 C55 H85 SING N N 154 
PRD_000219 N12 C56 SING N N 155 
PRD_000219 N12 C60 SING N N 156 
PRD_000219 C56 C57 SING N N 157 
PRD_000219 C56 C58 SING N N 158 
PRD_000219 C56 H86 SING N N 159 
PRD_000219 C57 O10 DOUB N N 160 
PRD_000219 C58 C59 SING N N 161 
PRD_000219 C58 H87 SING N N 162 
PRD_000219 C58 H88 SING N N 163 
PRD_000219 C59 C60 SING N N 164 
PRD_000219 C59 H89 SING N N 165 
PRD_000219 C59 H90 SING N N 166 
PRD_000219 C60 H91 SING N N 167 
PRD_000219 C60 H92 SING N N 168 
PRD_000219 C2  N2  SING N N 169 
PRD_000219 N1  C57 SING N N 170 
PRD_000219 C10 N4  SING N N 171 
PRD_000219 C12 N5  SING N N 172 
PRD_000219 C18 N6  SING N N 173 
PRD_000219 C32 N8  SING N N 174 
PRD_000219 C40 N10 SING N N 175 
PRD_000219 C42 N11 SING N N 176 
PRD_000219 C48 N12 SING N N 177 
PRD_000219 C27 N7  SING N N 178 
# 
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_000219 SMILES           ACDLabs              12.01 "O=C1N5C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1Cc2ccccc2)CC(C)C)CCCN)C(C)C)CCC3)Cc4ccccc4)CC(C)C)CCCN)C(C)C)CCC5"                                                                                                                                                                                                                                                                                                            
PRD_000219 InChI            InChI                1.03  "InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43+,44?,45+,46+,47+,48-,49?,50+/m0/s1" 
PRD_000219 InChIKey         InChI                1.03  IUAYMJGZBVDSGL-GNFSPGSISA-N                                                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_000219 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)NC1=O)C(C)C)C(C)C"                                                                                                                                                                                                                                                                 
PRD_000219 SMILES           CACTVS               3.370 "CC(C)C[CH]1NC(=O)[CH](CCCN)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3ccccc3)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN)NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH](Cc5ccccc5)NC1=O)C(C)C)C(C)C"                                                                                                                                                                                                                                                                                  
PRD_000219 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc4ccccc4)CC(C)C)CCCN)C(C)C)Cc5ccccc5"                                                                                                                                                                                                                                                                    
PRD_000219 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)Cc4ccccc4)CC(C)C)CCCN)C(C)C)Cc5ccccc5"                                                                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000219 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "cyclo(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl)" 
# 
