data_PRDCC_000967
# 
_chem_comp.id                                    PRD_000967 
_chem_comp.name                                  "macrocyclic peptidomimetic" 
_chem_comp.formula                               "C56 H84 N16 O9" 
_chem_comp.formula_weight                        1125.368 
_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_000967 C1  C1  C 0 1 N N N -37.368 27.605 27.406 -3.074  4.432  1.474  ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_000967 O1  O1  O 0 1 N N N -38.591 27.516 27.309 -2.693  4.342  0.326  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_000967 C2  C2  C 0 1 N N N -36.691 27.711 28.774 -2.742  5.659  2.284  ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_000967 N1  N1  N 0 1 N N N -36.758 28.312 26.549 -3.799  3.438  2.023  ARG 2 N    polymer 1 1 4   ? ? ? 
PRD_000967 C3  C3  C 0 1 N N S -37.279 29.368 25.684 -4.128  2.249  1.234  ARG 2 CA   polymer 1 1 5   ? ? ? 
PRD_000967 C4  C4  C 0 1 N N N -38.259 28.753 24.691 -2.856  1.571  0.794  ARG 2 C    polymer 1 1 6   ? ? ? 
PRD_000967 O2  O2  O 0 1 N N N -39.431 29.114 24.649 -1.813  2.190  0.780  ARG 2 O    polymer 1 1 7   ? ? ? 
PRD_000967 C5  C5  C 0 1 N N N -36.141 30.063 24.931 -4.938  2.661  0.004  ARG 2 CB   polymer 1 1 8   ? ? ? 
PRD_000967 C6  C6  C 0 1 N N N -34.920 30.395 25.786 -6.285  3.235  0.449  ARG 2 CG   polymer 1 1 9   ? ? ? 
PRD_000967 C7  C7  C 0 1 N N N -33.866 31.150 24.985 -7.095  3.648  -0.782 ARG 2 CD   polymer 1 1 10  ? ? ? 
PRD_000967 N2  N2  N 0 1 N N N -34.070 32.595 25.035 -8.384  4.198  -0.356 ARG 2 NE   polymer 1 1 11  ? ? ? 
PRD_000967 C8  C8  C 0 1 N N N -35.026 33.241 24.376 -9.283  4.636  -1.289 ARG 2 CZ   polymer 1 1 12  ? ? ? 
PRD_000967 N3  N3  N 0 1 N N N -35.883 32.577 23.610 -8.986  4.562  -2.586 ARG 2 NH1  polymer 1 1 13  ? ? ? 
PRD_000967 N4  N4  N 1 1 N N N -35.131 34.558 24.485 -10.455 5.136  -0.902 ARG 2 NH2  polymer 1 1 14  ? ? ? 
PRD_000967 N5  N5  N 0 1 N N N -37.764 27.819 23.888 -2.877  0.277  0.417  TRP 3 N    polymer 1 1 15  ? ? ? 
PRD_000967 C9  C9  C 0 1 N N S -38.606 27.039 22.991 -1.641  -0.382 -0.011 TRP 3 CA   polymer 1 1 16  ? ? ? 
PRD_000967 C10 C10 C 0 1 N N N -37.950 25.697 22.690 -1.975  -1.533 -0.924 TRP 3 C    polymer 1 1 17  ? ? ? 
PRD_000967 O3  O3  O 0 1 N N N -36.794 25.632 22.256 -3.122  -1.914 -1.025 TRP 3 O    polymer 1 1 18  ? ? ? 
PRD_000967 C11 C11 C 0 1 N N N -38.898 27.792 21.684 -0.890  -0.904 1.215  TRP 3 CB   polymer 1 1 19  ? ? ? 
PRD_000967 C12 C12 C 0 1 Y N N -38.890 26.892 20.472 -0.634  0.234  2.170  TRP 3 CG   polymer 1 1 20  ? ? ? 
PRD_000967 C13 C13 C 0 1 Y N N -37.807 26.574 19.699 0.381   1.110  2.112  TRP 3 CD1  polymer 1 1 21  ? ? ? 
PRD_000967 C14 C14 C 0 1 Y N N -40.001 26.187 19.908 -1.448  0.596  3.332  TRP 3 CD2  polymer 1 1 22  ? ? ? 
PRD_000967 N6  N6  N 0 1 Y N N -38.176 25.714 18.691 0.286   2.001  3.146  TRP 3 NE1  polymer 1 1 23  ? ? ? 
PRD_000967 C15 C15 C 0 1 Y N N -39.520 25.458 18.796 -0.822  1.714  3.912  TRP 3 CE2  polymer 1 1 24  ? ? ? 
PRD_000967 C16 C16 C 0 1 Y N N -41.359 26.091 20.234 -2.612  0.077  3.902  TRP 3 CE3  polymer 1 1 25  ? ? ? 
PRD_000967 C17 C17 C 0 1 Y N N -40.339 24.655 18.010 -1.375  2.292  5.050  TRP 3 CZ2  polymer 1 1 26  ? ? ? 
PRD_000967 C18 C18 C 0 1 Y N N -42.176 25.290 19.450 -3.138  0.659  5.020  TRP 3 CZ3  polymer 1 1 27  ? ? ? 
PRD_000967 C19 C19 C 0 1 Y N N -41.662 24.584 18.350 -2.524  1.764  5.595  TRP 3 CH2  polymer 1 1 28  ? ? ? 
PRD_000967 O4  O4  O 0 1 N N N -40.707 23.210 21.924 0.444   -4.177 -3.789 1E3 4 O    polymer 1 1 29  ? ? ? 
PRD_000967 C20 C20 C 0 1 N N N -39.569 22.829 21.652 -0.187  -4.131 -2.753 1E3 4 C    polymer 1 1 30  ? ? ? 
PRD_000967 C21 C21 C 0 1 N N S -38.412 23.043 22.630 -1.339  -3.169 -2.614 1E3 4 CA   polymer 1 1 31  ? ? ? 
PRD_000967 N7  N7  N 0 1 N N N -38.355 24.459 23.019 -0.999  -2.140 -1.629 1E3 4 N    polymer 1 1 32  ? ? ? 
PRD_000967 C22 C22 C 0 1 N N N -38.603 22.145 23.853 -1.618  -2.510 -3.966 1E3 4 CB   polymer 1 1 33  ? ? ? 
PRD_000967 C23 C23 C 0 1 N N N -37.822 22.719 25.036 -1.990  -1.042 -3.750 1E3 4 CAJ  polymer 1 1 34  ? ? ? 
PRD_000967 C24 C24 C 0 1 N N N -38.212 21.976 26.315 -1.506  -0.210 -4.940 1E3 4 CAI  polymer 1 1 35  ? ? ? 
PRD_000967 C25 C25 C 0 1 N N N -36.992 21.237 26.869 -1.570  1.276  -4.581 1E3 4 CAH  polymer 1 1 36  ? ? ? 
PRD_000967 C26 C26 C 0 1 N N N -37.411 20.389 28.072 -0.153  1.851  -4.539 1E3 4 CAG  polymer 1 1 37  ? ? ? 
PRD_000967 C27 C27 C 0 1 N N N -37.586 18.934 27.635 0.009   2.721  -3.290 1E3 4 CAF  polymer 1 1 38  ? ? ? 
PRD_000967 C28 C28 C 0 1 N N N -37.319 18.008 28.823 1.170   3.695  -3.496 1E3 4 CAE  polymer 1 1 39  ? ? ? 
PRD_000967 N8  N8  N 0 1 N N N -36.935 16.664 28.368 1.505   4.320  -2.201 1E3 4 NAA  polymer 1 1 40  ? ? ? 
PRD_000967 N9  N9  N 0 1 N N N -39.443 21.835 20.883 0.138   -4.944 -1.729 PHE 5 N    polymer 1 1 41  ? ? ? 
PRD_000967 C29 C29 C 0 1 N N S -40.610 21.236 20.243 -0.623  -4.893 -0.478 PHE 5 CA   polymer 1 1 42  ? ? ? 
PRD_000967 C30 C30 C 0 1 N N N -41.587 20.788 21.325 0.252   -4.332 0.613  PHE 5 C    polymer 1 1 43  ? ? ? 
PRD_000967 O5  O5  O 0 1 N N N -41.180 20.207 22.328 0.521   -3.149 0.626  PHE 5 O    polymer 1 1 44  ? ? ? 
PRD_000967 C31 C31 C 0 1 N N N -40.218 20.062 19.346 -1.074  -6.304 -0.097 PHE 5 CB   polymer 1 1 45  ? ? ? 
PRD_000967 C32 C32 C 0 1 Y N N -41.329 19.588 18.449 -2.316  -6.661 -0.871 PHE 5 CG   polymer 1 1 46  ? ? ? 
PRD_000967 C33 C33 C 0 1 Y N N -41.529 20.167 17.209 -2.209  -7.278 -2.104 PHE 5 CD1  polymer 1 1 47  ? ? ? 
PRD_000967 C34 C34 C 0 1 Y N N -42.174 18.565 18.849 -3.563  -6.377 -0.347 PHE 5 CD2  polymer 1 1 48  ? ? ? 
PRD_000967 C35 C35 C 0 1 Y N N -42.546 19.738 16.384 -3.349  -7.606 -2.814 PHE 5 CE1  polymer 1 1 49  ? ? ? 
PRD_000967 C36 C36 C 0 1 Y N N -43.196 18.132 18.028 -4.703  -6.704 -1.057 PHE 5 CE2  polymer 1 1 50  ? ? ? 
PRD_000967 C37 C37 C 0 1 Y N N -43.380 18.717 16.793 -4.596  -7.317 -2.292 PHE 5 CZ   polymer 1 1 51  ? ? ? 
PRD_000967 N10 N10 N 0 1 N N N -42.882 21.078 21.132 0.733   -5.142 1.575  PRO 6 N    polymer 1 1 52  ? ? ? 
PRD_000967 C38 C38 C 0 1 N N S -43.913 20.806 22.141 1.638   -4.732 2.654  PRO 6 CA   polymer 1 1 53  ? ? ? 
PRD_000967 C39 C39 C 0 1 N N N -43.921 19.351 22.608 2.657   -3.777 2.142  PRO 6 C    polymer 1 1 54  ? ? ? 
PRD_000967 O6  O6  O 0 1 N N N -43.930 18.425 21.790 2.971   -3.881 0.975  PRO 6 O    polymer 1 1 55  ? ? ? 
PRD_000967 C40 C40 C 0 1 N N N -45.218 21.140 21.409 2.314   -6.000 3.199  PRO 6 CB   polymer 1 1 56  ? ? ? 
PRD_000967 C41 C41 C 0 1 N N N -44.820 22.102 20.351 1.473   -7.175 2.677  PRO 6 CG   polymer 1 1 57  ? ? ? 
PRD_000967 C42 C42 C 0 1 N N N -43.449 21.674 19.912 0.443   -6.570 1.715  PRO 6 CD   polymer 1 1 58  ? ? ? 
PRD_000967 N11 N11 N 0 1 N N N -43.907 19.171 23.925 3.262   -2.809 2.854  ALA 7 N    polymer 1 1 59  ? ? ? 
PRD_000967 C43 C43 C 0 1 N N S -43.980 17.849 24.537 2.638   -1.469 2.839  ALA 7 CA   polymer 1 1 60  ? ? ? 
PRD_000967 C44 C44 C 0 1 N N N -42.664 17.071 24.457 3.582   -0.497 2.180  ALA 7 C    polymer 1 1 61  ? ? ? 
PRD_000967 O7  O7  O 0 1 N N N -42.631 15.878 24.741 4.618   -0.885 1.683  ALA 7 O    polymer 1 1 62  ? ? ? 
PRD_000967 C45 C45 C 0 1 N N N -45.126 17.041 23.935 2.358   -1.019 4.273  ALA 7 CB   polymer 1 1 63  ? ? ? 
PRD_000967 N12 N12 N 0 1 N N N -41.589 17.750 24.067 3.254   0.825  2.150  ARG 8 N    polymer 1 1 64  ? ? ? 
PRD_000967 C46 C46 C 0 1 N N S -40.253 17.153 24.056 4.213   1.730  1.486  ARG 8 CA   polymer 1 1 65  ? ? ? 
PRD_000967 C47 C47 C 0 1 N N N -39.810 16.888 25.495 3.451   2.663  0.581  ARG 8 C    polymer 1 1 66  ? ? ? 
PRD_000967 O8  O8  O 0 1 N N N -40.263 17.568 26.414 2.413   2.299  0.071  ARG 8 O    polymer 1 1 67  ? ? ? 
PRD_000967 C48 C48 C 0 1 N N N -39.266 18.097 23.363 5.204   0.909  0.658  ARG 8 CB   polymer 1 1 68  ? ? ? 
PRD_000967 C49 C49 C 0 1 N N N -37.858 17.553 23.231 6.120   1.853  -0.124 ARG 8 CG   polymer 1 1 69  ? ? ? 
PRD_000967 C50 C50 C 0 1 N N N -36.888 18.619 22.763 7.043   1.034  -1.029 ARG 8 CD   polymer 1 1 70  ? ? ? 
PRD_000967 N13 N13 N 0 1 N N N -35.527 18.099 22.670 7.919   1.938  -1.778 ARG 8 NE   polymer 1 1 71  ? ? ? 
PRD_000967 C51 C51 C 0 1 N N N -34.678 18.406 21.697 8.836   1.429  -2.657 ARG 8 CZ   polymer 1 1 72  ? ? ? 
PRD_000967 N14 N14 N 0 1 N N N -35.051 19.233 20.729 8.932   0.112  -2.831 ARG 8 NH1  polymer 1 1 73  ? ? ? 
PRD_000967 N15 N15 N 1 1 N N N -33.458 17.889 21.686 9.633   2.251  -3.338 ARG 8 NH2  polymer 1 1 74  ? ? ? 
PRD_000967 N16 N16 N 0 1 N N N -38.811 15.912 25.175 3.921   3.905  0.338  PRO 9 N    polymer 1 1 75  ? ? ? 
PRD_000967 C52 C52 C 0 1 N N S -38.448 15.501 26.535 3.258   4.907  -0.503 PRO 9 CA   polymer 1 1 76  ? ? ? 
PRD_000967 C53 C53 C 0 1 N N N -37.282 16.317 27.082 2.816   4.300  -1.837 PRO 9 C    polymer 1 1 77  ? ? ? 
PRD_000967 O9  O9  O 0 1 N N N -36.396 16.684 26.310 3.646   3.784  -2.556 PRO 9 O    polymer 1 1 78  ? ? ? 
PRD_000967 C54 C54 C 0 1 N N N -38.029 14.041 26.353 4.252   6.045  -0.759 PRO 9 CB   polymer 1 1 79  ? ? ? 
PRD_000967 C55 C55 C 0 1 N N N -37.544 13.967 24.950 5.373   5.860  0.276  PRO 9 CG   polymer 1 1 80  ? ? ? 
PRD_000967 C56 C56 C 0 1 N N N -38.403 14.919 24.167 5.164   4.458  0.871  PRO 9 CD   polymer 1 1 81  ? ? ? 
PRD_000967 H1  H1  H 0 1 N N N -37.456 27.692 29.565 -2.158  6.349  1.675  ACE 1 H1   polymer 1 1 82  ? ? ? 
PRD_000967 H2  H2  H 0 1 N N N -36.003 26.863 28.909 -3.664  6.145  2.602  ACE 1 H2   polymer 1 1 83  ? ? ? 
PRD_000967 H3  H3  H 0 1 N N N -36.127 28.654 28.832 -2.163  5.369  3.161  ACE 1 H3   polymer 1 1 84  ? ? ? 
PRD_000967 H4  H4  H 0 1 N N N -35.782 28.120 26.451 -4.104  3.510  2.942  ARG 2 H    polymer 1 1 85  ? ? ? 
PRD_000967 H5  H5  H 0 1 N N N -37.810 30.116 26.291 -4.715  1.560  1.842  ARG 2 HA   polymer 1 1 86  ? ? ? 
PRD_000967 H6  H6  H 0 1 N N N -35.817 29.402 24.113 -4.388  3.416  -0.557 ARG 2 HB2  polymer 1 1 87  ? ? ? 
PRD_000967 H7  H7  H 0 1 N N N -36.531 31.002 24.511 -5.107  1.789  -0.629 ARG 2 HB3  polymer 1 1 88  ? ? ? 
PRD_000967 H8  H8  H 0 1 N N N -35.237 31.018 26.636 -6.835  2.480  1.010  ARG 2 HG2  polymer 1 1 89  ? ? ? 
PRD_000967 H9  H9  H 0 1 N N N -34.481 29.459 26.161 -6.116  4.107  1.081  ARG 2 HG3  polymer 1 1 90  ? ? ? 
PRD_000967 H10 H10 H 0 1 N N N -32.873 30.917 25.397 -6.545  4.403  -1.343 ARG 2 HD2  polymer 1 1 91  ? ? ? 
PRD_000967 H11 H11 H 0 1 N N N -33.914 30.821 23.936 -7.263  2.776  -1.415 ARG 2 HD3  polymer 1 1 92  ? ? ? 
PRD_000967 H12 H12 H 0 1 N N N -33.449 33.135 25.603 -8.600  4.252  0.588  ARG 2 HE   polymer 1 1 93  ? ? ? 
PRD_000967 H13 H13 H 0 0 N N N -36.602 33.070 23.120 -8.132  4.198  -2.868 ARG 2 HH11 polymer 1 1 94  ? ? ? 
PRD_000967 H14 H14 H 0 0 N N N -35.810 31.583 23.523 -9.623  4.873  -3.247 ARG 2 HH12 polymer 1 1 95  ? ? ? 
PRD_000967 H15 H15 H 0 0 N N N -35.852 35.045 23.992 -11.092 5.447  -1.564 ARG 2 HH21 polymer 1 1 96  ? ? ? 
PRD_000967 H16 H16 H 0 0 N N N -34.489 35.065 25.060 -10.671 5.190  0.042  ARG 2 HH22 polymer 1 1 97  ? ? ? 
PRD_000967 H17 H17 H 0 1 N N N -36.779 27.645 23.899 -3.711  -0.218 0.428  TRP 3 H    polymer 1 1 98  ? ? ? 
PRD_000967 H18 H18 H 0 1 N N N -39.567 26.843 23.488 -1.013  0.333  -0.544 TRP 3 HA   polymer 1 1 99  ? ? ? 
PRD_000967 H19 H19 H 0 1 N N N -39.889 28.263 21.764 -1.492  -1.666 1.712  TRP 3 HB2  polymer 1 1 100 ? ? ? 
PRD_000967 H20 H20 H 0 1 N N N -38.132 28.570 21.549 0.060   -1.338 0.903  TRP 3 HB3  polymer 1 1 101 ? ? ? 
PRD_000967 H21 H21 H 0 1 N N N -36.805 26.945 19.858 1.157   1.112  1.362  TRP 3 HD1  polymer 1 1 102 ? ? ? 
PRD_000967 H22 H22 H 0 1 N N N -37.565 25.337 17.995 0.906   2.729  3.314  TRP 3 HE1  polymer 1 1 103 ? ? ? 
PRD_000967 H23 H23 H 0 1 N N N -41.762 26.630 21.079 -3.096  -0.781 3.459  TRP 3 HE3  polymer 1 1 104 ? ? ? 
PRD_000967 H24 H24 H 0 1 N N N -39.946 24.109 17.165 -0.904  3.150  5.506  TRP 3 HZ2  polymer 1 1 105 ? ? ? 
PRD_000967 H25 H25 H 0 1 N N N -43.226 25.208 19.690 -4.039  0.257  5.460  TRP 3 HZ3  polymer 1 1 106 ? ? ? 
PRD_000967 H26 H26 H 0 1 N N N -42.327 23.971 17.759 -2.952  2.213  6.479  TRP 3 HH2  polymer 1 1 107 ? ? ? 
PRD_000967 H27 H27 H 0 1 N N N -37.473 22.762 22.131 -2.226  -3.710 -2.283 1E3 4 HA   polymer 1 1 108 ? ? ? 
PRD_000967 H28 H28 H 0 1 N N N -38.812 24.532 23.905 -0.072  -1.895 -1.484 1E3 4 H    polymer 1 1 109 ? ? ? 
PRD_000967 H29 H29 H 0 1 N N N -39.672 22.096 24.109 -0.727  -2.570 -4.591 1E3 4 H5   polymer 1 1 110 ? ? ? 
PRD_000967 H30 H30 H 0 1 N N N -38.234 21.134 23.626 -2.442  -3.025 -4.459 1E3 4 H6   polymer 1 1 111 ? ? ? 
PRD_000967 H31 H31 H 0 1 N N N -36.744 22.598 24.856 -3.073  -0.951 -3.661 1E3 4 H7   polymer 1 1 112 ? ? ? 
PRD_000967 H32 H32 H 0 1 N N N -38.058 23.788 25.147 -1.519  -0.678 -2.837 1E3 4 H8   polymer 1 1 113 ? ? ? 
PRD_000967 H33 H33 H 0 1 N N N -38.574 22.698 27.062 -0.478  -0.482 -5.179 1E3 4 H9   polymer 1 1 114 ? ? ? 
PRD_000967 H34 H34 H 0 1 N N N -39.008 21.251 26.090 -2.144  -0.404 -5.802 1E3 4 H10  polymer 1 1 115 ? ? ? 
PRD_000967 H35 H35 H 0 1 N N N -36.573 20.585 26.089 -2.155  1.806  -5.333 1E3 4 H11  polymer 1 1 116 ? ? ? 
PRD_000967 H36 H36 H 0 1 N N N -36.232 21.968 27.183 -2.040  1.395  -3.605 1E3 4 H12  polymer 1 1 117 ? ? ? 
PRD_000967 H37 H37 H 0 1 N N N -36.635 20.447 28.850 0.569   1.035  -4.509 1E3 4 H13  polymer 1 1 118 ? ? ? 
PRD_000967 H38 H38 H 0 1 N N N -38.362 20.768 28.474 0.020   2.457  -5.428 1E3 4 H14  polymer 1 1 119 ? ? ? 
PRD_000967 H39 H39 H 0 1 N N N -38.614 18.781 27.275 -0.910  3.282  -3.116 1E3 4 H15  polymer 1 1 120 ? ? ? 
PRD_000967 H40 H40 H 0 1 N N N -36.876 18.706 26.826 0.216   2.086  -2.429 1E3 4 H16  polymer 1 1 121 ? ? ? 
PRD_000967 H41 H41 H 0 1 N N N -36.504 18.428 29.431 2.037   3.155  -3.876 1E3 4 H17  polymer 1 1 122 ? ? ? 
PRD_000967 H42 H42 H 0 1 N N N -38.231 17.934 29.433 0.878   4.465  -4.211 1E3 4 H18  polymer 1 1 123 ? ? ? 
PRD_000967 H43 H43 H 0 1 N N N -36.444 16.030 28.966 0.826   4.725  -1.639 1E3 4 H20  polymer 1 1 124 ? ? ? 
PRD_000967 H44 H44 H 0 1 N N N -38.534 21.455 20.711 0.878   -5.564 -1.820 PHE 5 H    polymer 1 1 125 ? ? ? 
PRD_000967 H45 H45 H 0 1 N N N -41.108 21.994 19.620 -1.497  -4.254 -0.609 PHE 5 HA   polymer 1 1 126 ? ? ? 
PRD_000967 H46 H46 H 0 1 N N N -39.372 20.374 18.716 -0.282  -7.015 -0.333 PHE 5 HB2  polymer 1 1 127 ? ? ? 
PRD_000967 H47 H47 H 0 1 N N N -39.908 19.224 19.987 -1.288  -6.341 0.971  PHE 5 HB3  polymer 1 1 128 ? ? ? 
PRD_000967 H48 H48 H 0 1 N N N -40.880 20.966 16.883 -1.235  -7.504 -2.512 PHE 5 HD1  polymer 1 1 129 ? ? ? 
PRD_000967 H49 H49 H 0 1 N N N -42.031 18.101 19.814 -3.647  -5.899 0.618  PHE 5 HD2  polymer 1 1 130 ? ? ? 
PRD_000967 H50 H50 H 0 1 N N N -42.690 20.200 15.419 -3.265  -8.087 -3.777 PHE 5 HE1  polymer 1 1 131 ? ? ? 
PRD_000967 H51 H51 H 0 1 N N N -43.850 17.336 18.353 -5.677  -6.483 -0.647 PHE 5 HE2  polymer 1 1 132 ? ? ? 
PRD_000967 H52 H52 H 0 1 N N N -44.176 18.377 16.147 -5.486  -7.572 -2.847 PHE 5 HZ   polymer 1 1 133 ? ? ? 
PRD_000967 H53 H53 H 0 1 N N N -43.793 21.474 23.007 1.051   -4.270 3.455  PRO 6 HA   polymer 1 1 134 ? ? ? 
PRD_000967 H54 H54 H 0 1 N N N -45.657 20.234 20.965 3.335   -6.073 2.825  PRO 6 HB2  polymer 1 1 135 ? ? ? 
PRD_000967 H55 H55 H 0 1 N N N -45.943 21.599 22.098 2.311   -5.990 4.289  PRO 6 HB3  polymer 1 1 136 ? ? ? 
PRD_000967 H56 H56 H 0 1 N N N -45.525 22.058 19.507 2.108   -7.885 2.148  PRO 6 HG2  polymer 1 1 137 ? ? ? 
PRD_000967 H57 H57 H 0 1 N N N -44.792 23.125 20.753 0.966   -7.671 3.505  PRO 6 HG3  polymer 1 1 138 ? ? ? 
PRD_000967 H58 H58 H 0 1 N N N -42.853 22.537 19.580 -0.561  -6.704 2.119  PRO 6 HD2  polymer 1 1 139 ? ? ? 
PRD_000967 H59 H59 H 0 1 N N N -43.507 20.934 19.100 0.516   -7.058 0.743  PRO 6 HD3  polymer 1 1 140 ? ? ? 
PRD_000967 H60 H60 H 0 1 N N N -43.844 19.973 24.519 4.074   -2.983 3.356  ALA 7 H    polymer 1 1 141 ? ? ? 
PRD_000967 H61 H61 H 0 1 N N N -44.208 17.984 25.605 1.705   -1.508 2.278  ALA 7 HA   polymer 1 1 142 ? ? ? 
PRD_000967 H62 H62 H 0 1 N N N -45.164 16.049 24.409 3.300   -0.891 4.805  ALA 7 HB1  polymer 1 1 143 ? ? ? 
PRD_000967 H63 H63 H 0 1 N N N -46.076 17.567 24.109 1.818   -0.072 4.258  ALA 7 HB2  polymer 1 1 144 ? ? ? 
PRD_000967 H64 H64 H 0 1 N N N -44.964 16.925 22.853 1.754   -1.772 4.779  ALA 7 HB3  polymer 1 1 145 ? ? ? 
PRD_000967 H65 H65 H 0 1 N N N -41.697 18.699 23.772 2.432   1.155  2.546  ARG 8 H    polymer 1 1 146 ? ? ? 
PRD_000967 H66 H66 H 0 1 N N N -40.276 16.199 23.509 4.752   2.307  2.237  ARG 8 HA   polymer 1 1 147 ? ? ? 
PRD_000967 H67 H67 H 0 1 N N N -39.647 18.311 22.353 5.805   0.288  1.322  ARG 8 HB2  polymer 1 1 148 ? ? ? 
PRD_000967 H68 H68 H 0 1 N N N -39.220 19.031 23.943 4.657   0.273  -0.038 ARG 8 HB3  polymer 1 1 149 ? ? ? 
PRD_000967 H69 H69 H 0 1 N N N -37.528 17.176 24.210 5.514   2.523  -0.734 ARG 8 HG2  polymer 1 1 150 ? ? ? 
PRD_000967 H70 H70 H 0 1 N N N -37.861 16.729 22.503 6.720   2.438  0.573  ARG 8 HG3  polymer 1 1 151 ? ? ? 
PRD_000967 H71 H71 H 0 1 N N N -37.202 18.978 21.772 7.648   0.364  -0.419 ARG 8 HD2  polymer 1 1 152 ? ? ? 
PRD_000967 H72 H72 H 0 1 N N N -36.903 19.455 23.478 6.443   0.449  -1.726 ARG 8 HD3  polymer 1 1 153 ? ? ? 
PRD_000967 H73 H73 H 0 1 N N N -35.215 17.472 23.384 7.850   2.897  -1.651 ARG 8 HE   polymer 1 1 154 ? ? ? 
PRD_000967 H74 H74 H 0 0 N N N -34.412 19.464 19.995 8.352   -0.486 -2.335 ARG 8 HH11 polymer 1 1 155 ? ? ? 
PRD_000967 H75 H75 H 0 0 N N N -35.971 19.625 20.733 9.583   -0.248 -3.454 ARG 8 HH12 polymer 1 1 156 ? ? ? 
PRD_000967 H76 H76 H 0 0 N N N -32.823 18.123 20.950 10.283  1.890  -3.961 ARG 8 HH21 polymer 1 1 157 ? ? ? 
PRD_000967 H77 H77 H 0 0 N N N -33.173 17.265 22.414 9.563   3.210  -3.211 ARG 8 HH22 polymer 1 1 158 ? ? ? 
PRD_000967 H78 H78 H 0 1 N N N -39.311 15.567 27.213 2.376   5.293  0.010  PRO 9 HA   polymer 1 1 159 ? ? ? 
PRD_000967 H79 H79 H 0 1 N N N -37.226 13.776 27.057 4.656   5.972  -1.768 PRO 9 HB2  polymer 1 1 160 ? ? ? 
PRD_000967 H80 H80 H 0 1 N N N -38.886 13.368 26.504 3.764   7.009  -0.617 PRO 9 HB3  polymer 1 1 161 ? ? ? 
PRD_000967 H81 H81 H 0 1 N N N -36.488 14.270 24.894 6.347   5.920  -0.210 PRO 9 HG2  polymer 1 1 162 ? ? ? 
PRD_000967 H82 H82 H 0 1 N N N -37.654 12.944 24.561 5.293   6.617  1.056  PRO 9 HG3  polymer 1 1 163 ? ? ? 
PRD_000967 H83 H83 H 0 1 N N N -39.278 14.404 23.744 5.098   4.527  1.957  PRO 9 HD2  polymer 1 1 164 ? ? ? 
PRD_000967 H84 H84 H 0 1 N N N -37.829 15.393 23.357 5.999   3.813  0.596  PRO 9 HD3  polymer 1 1 165 ? ? ? 
# 
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_000967 C1  O1  DOUB N N 1   
PRD_000967 C1  C2  SING N N 2   
PRD_000967 C2  H1  SING N N 3   
PRD_000967 C2  H2  SING N N 4   
PRD_000967 C2  H3  SING N N 5   
PRD_000967 N1  C3  SING N N 6   
PRD_000967 N1  H4  SING N N 7   
PRD_000967 C3  C4  SING N N 8   
PRD_000967 C3  C5  SING N N 9   
PRD_000967 C3  H5  SING N N 10  
PRD_000967 C4  O2  DOUB N N 11  
PRD_000967 C5  C6  SING N N 12  
PRD_000967 C5  H6  SING N N 13  
PRD_000967 C5  H7  SING N N 14  
PRD_000967 C6  C7  SING N N 15  
PRD_000967 C6  H8  SING N N 16  
PRD_000967 C6  H9  SING N N 17  
PRD_000967 C7  N2  SING N N 18  
PRD_000967 C7  H10 SING N N 19  
PRD_000967 C7  H11 SING N N 20  
PRD_000967 N2  C8  SING N N 21  
PRD_000967 N2  H12 SING N N 22  
PRD_000967 C8  N3  SING N N 23  
PRD_000967 C8  N4  DOUB N N 24  
PRD_000967 N3  H13 SING N N 25  
PRD_000967 N3  H14 SING N N 26  
PRD_000967 N4  H15 SING N N 27  
PRD_000967 N4  H16 SING N N 28  
PRD_000967 N5  C9  SING N N 29  
PRD_000967 N5  H17 SING N N 30  
PRD_000967 C9  C10 SING N N 31  
PRD_000967 C9  C11 SING N N 32  
PRD_000967 C9  H18 SING N N 33  
PRD_000967 C10 O3  DOUB N N 34  
PRD_000967 C11 C12 SING N N 35  
PRD_000967 C11 H19 SING N N 36  
PRD_000967 C11 H20 SING N N 37  
PRD_000967 C12 C13 DOUB Y N 38  
PRD_000967 C12 C14 SING Y N 39  
PRD_000967 C13 N6  SING Y N 40  
PRD_000967 C13 H21 SING N N 41  
PRD_000967 C14 C15 DOUB Y N 42  
PRD_000967 C14 C16 SING Y N 43  
PRD_000967 N6  C15 SING Y N 44  
PRD_000967 N6  H22 SING N N 45  
PRD_000967 C15 C17 SING Y N 46  
PRD_000967 C16 C18 DOUB Y N 47  
PRD_000967 C16 H23 SING N N 48  
PRD_000967 C17 C19 DOUB Y N 49  
PRD_000967 C17 H24 SING N N 50  
PRD_000967 C18 C19 SING Y N 51  
PRD_000967 C18 H25 SING N N 52  
PRD_000967 C19 H26 SING N N 53  
PRD_000967 C20 O4  DOUB N N 54  
PRD_000967 C20 C21 SING N N 55  
PRD_000967 C21 N7  SING N N 56  
PRD_000967 C21 C22 SING N N 57  
PRD_000967 C22 C23 SING N N 58  
PRD_000967 C23 C24 SING N N 59  
PRD_000967 C24 C25 SING N N 60  
PRD_000967 C25 C26 SING N N 61  
PRD_000967 C27 C26 SING N N 62  
PRD_000967 C27 C28 SING N N 63  
PRD_000967 N8  C28 SING N N 64  
PRD_000967 C21 H27 SING N N 65  
PRD_000967 N7  H28 SING N N 66  
PRD_000967 C22 H29 SING N N 67  
PRD_000967 C22 H30 SING N N 68  
PRD_000967 C23 H31 SING N N 69  
PRD_000967 C23 H32 SING N N 70  
PRD_000967 C24 H33 SING N N 71  
PRD_000967 C24 H34 SING N N 72  
PRD_000967 C25 H35 SING N N 73  
PRD_000967 C25 H36 SING N N 74  
PRD_000967 C26 H37 SING N N 75  
PRD_000967 C26 H38 SING N N 76  
PRD_000967 C27 H39 SING N N 77  
PRD_000967 C27 H40 SING N N 78  
PRD_000967 C28 H41 SING N N 79  
PRD_000967 C28 H42 SING N N 80  
PRD_000967 N8  H43 SING N N 81  
PRD_000967 N9  C29 SING N N 82  
PRD_000967 N9  H44 SING N N 83  
PRD_000967 C29 C30 SING N N 84  
PRD_000967 C29 C31 SING N N 85  
PRD_000967 C29 H45 SING N N 86  
PRD_000967 C30 O5  DOUB N N 87  
PRD_000967 C31 C32 SING N N 88  
PRD_000967 C31 H46 SING N N 89  
PRD_000967 C31 H47 SING N N 90  
PRD_000967 C32 C33 DOUB Y N 91  
PRD_000967 C32 C34 SING Y N 92  
PRD_000967 C33 C35 SING Y N 93  
PRD_000967 C33 H48 SING N N 94  
PRD_000967 C34 C36 DOUB Y N 95  
PRD_000967 C34 H49 SING N N 96  
PRD_000967 C35 C37 DOUB Y N 97  
PRD_000967 C35 H50 SING N N 98  
PRD_000967 C36 C37 SING Y N 99  
PRD_000967 C36 H51 SING N N 100 
PRD_000967 C37 H52 SING N N 101 
PRD_000967 N10 C38 SING N N 102 
PRD_000967 N10 C42 SING N N 103 
PRD_000967 C38 C39 SING N N 104 
PRD_000967 C38 C40 SING N N 105 
PRD_000967 C38 H53 SING N N 106 
PRD_000967 C39 O6  DOUB N N 107 
PRD_000967 C40 C41 SING N N 108 
PRD_000967 C40 H54 SING N N 109 
PRD_000967 C40 H55 SING N N 110 
PRD_000967 C41 C42 SING N N 111 
PRD_000967 C41 H56 SING N N 112 
PRD_000967 C41 H57 SING N N 113 
PRD_000967 C42 H58 SING N N 114 
PRD_000967 C42 H59 SING N N 115 
PRD_000967 N11 C43 SING N N 116 
PRD_000967 N11 H60 SING N N 117 
PRD_000967 C43 C44 SING N N 118 
PRD_000967 C43 C45 SING N N 119 
PRD_000967 C43 H61 SING N N 120 
PRD_000967 C44 O7  DOUB N N 121 
PRD_000967 C45 H62 SING N N 122 
PRD_000967 C45 H63 SING N N 123 
PRD_000967 C45 H64 SING N N 124 
PRD_000967 N12 C46 SING N N 125 
PRD_000967 N12 H65 SING N N 126 
PRD_000967 C46 C47 SING N N 127 
PRD_000967 C46 C48 SING N N 128 
PRD_000967 C46 H66 SING N N 129 
PRD_000967 C47 O8  DOUB N N 130 
PRD_000967 C48 C49 SING N N 131 
PRD_000967 C48 H67 SING N N 132 
PRD_000967 C48 H68 SING N N 133 
PRD_000967 C49 C50 SING N N 134 
PRD_000967 C49 H69 SING N N 135 
PRD_000967 C49 H70 SING N N 136 
PRD_000967 C50 N13 SING N N 137 
PRD_000967 C50 H71 SING N N 138 
PRD_000967 C50 H72 SING N N 139 
PRD_000967 N13 C51 SING N N 140 
PRD_000967 N13 H73 SING N N 141 
PRD_000967 C51 N14 SING N N 142 
PRD_000967 C51 N15 DOUB N N 143 
PRD_000967 N14 H74 SING N N 144 
PRD_000967 N14 H75 SING N N 145 
PRD_000967 N15 H76 SING N N 146 
PRD_000967 N15 H77 SING N N 147 
PRD_000967 N16 C52 SING N N 148 
PRD_000967 N16 C56 SING N N 149 
PRD_000967 C52 C53 SING N N 150 
PRD_000967 C52 C54 SING N N 151 
PRD_000967 C52 H78 SING N N 152 
PRD_000967 C53 O9  DOUB N N 153 
PRD_000967 C54 C55 SING N N 154 
PRD_000967 C54 H79 SING N N 155 
PRD_000967 C54 H80 SING N N 156 
PRD_000967 C55 C56 SING N N 157 
PRD_000967 C55 H81 SING N N 158 
PRD_000967 C55 H82 SING N N 159 
PRD_000967 C56 H83 SING N N 160 
PRD_000967 C56 H84 SING N N 161 
PRD_000967 C1  N1  SING N N 162 
PRD_000967 C4  N5  SING N N 163 
PRD_000967 C10 N7  SING N N 164 
PRD_000967 C20 N9  SING N N 165 
PRD_000967 N8  C53 SING N N 166 
PRD_000967 C30 N10 SING N N 167 
PRD_000967 C39 N11 SING N N 168 
PRD_000967 C44 N12 SING N N 169 
PRD_000967 C47 N16 SING N N 170 
# 
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_000967 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC1C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NCCCCCCC1)CCC2)CCCNC(=[NH2+])\N)C)CCC3)Cc4ccccc4)Cc6c5ccccc5nc6)CCCNC(=[NH2+])/N)C"                                                                                                                                                                                                                                                                                   
PRD_000967 InChI            InChI                1.03  "InChI=1S/C56H82N16O9/c1-34-47(74)68-42(23-14-28-63-56(59)60)53(80)71-29-15-24-45(71)51(78)61-26-12-5-3-4-9-21-41(49(76)70-44(31-36-17-7-6-8-18-36)54(81)72-30-16-25-46(72)52(79)65-34)67-50(77)43(32-37-33-64-39-20-11-10-19-38(37)39)69-48(75)40(66-35(2)73)22-13-27-62-55(57)58/h6-8,10-11,17-20,33-34,40-46,64H,3-5,9,12-16,21-32H2,1-2H3,(H,61,78)(H,65,79)(H,66,73)(H,67,77)(H,68,74)(H,69,75)(H,70,76)(H4,57,58,62)(H4,59,60,63)/p+2" 
PRD_000967 InChIKey         InChI                1.03  MEYYIZALDRYBJG-UHFFFAOYSA-P                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_000967 SMILES_CANONICAL CACTVS               3.370 "C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCCCCNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O"                                                                                                                                                                                                                                                     
PRD_000967 SMILES           CACTVS               3.370 "C[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](Cc3ccccc3)NC(=O)[CH](CCCCCCCNC(=O)[CH]4CCCN4C(=O)[CH](CCCNC(N)=[NH2+])NC1=O)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](CCCNC(N)=[NH2+])NC(C)=O"                                                                                                                                                                                                                                                                
PRD_000967 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCCCCCCC[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                     
PRD_000967 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCCCCCCCC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000967 
_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        "N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(6R,9S,18aR,24S,27R,29aR)-24-(3-{[amino(iminio)methyl]amino}propyl)-6-benzyl-27-methyl-5,8,18,23,26,29-hexaoxooctacosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclopentacosin-9-yl]-L-tryptophanamide" 
# 
