data_PRDCC_000105
# 
_chem_comp.id                                    PRD_000105 
_chem_comp.name                                  "CYCLIC HEXAPEPTIDE CYC-(RRWWRF)" 
_chem_comp.formula                               "C49 H68 N17 O6" 
_chem_comp.formula_weight                        991.175 
_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_000105 N1  N1  N 0 1 N N N 0.674  0.628  3.138  -0.408  3.731  1.799  ARG 1 N    polymer 1 1 1   ? ? ? 
PRD_000105 C1  C1  C 0 1 N N S 1.086  -0.037 4.362  -1.710  3.434  1.156  ARG 1 CA   polymer 1 1 2   ? ? ? 
PRD_000105 C2  C2  C 0 1 N N N 1.386  -1.518 4.157  -2.155  2.061  1.589  ARG 1 C    polymer 1 1 3   ? ? ? 
PRD_000105 O1  O1  O 0 1 N N N 2.490  -1.965 4.466  -1.745  1.580  2.624  ARG 1 O    polymer 1 1 4   ? ? ? 
PRD_000105 C3  C3  C 0 1 N N N -0.006 0.199  5.419  -1.552  3.467  -0.366 ARG 1 CB   polymer 1 1 5   ? ? ? 
PRD_000105 C4  C4  C 0 1 N N N -0.336 1.700  5.531  -0.887  4.781  -0.781 ARG 1 CG   polymer 1 1 6   ? ? ? 
PRD_000105 C5  C5  C 0 1 N N N -1.215 2.025  6.729  -0.729  4.814  -2.303 ARG 1 CD   polymer 1 1 7   ? ? ? 
PRD_000105 N2  N2  N 0 1 N N N -2.534 1.376  6.668  -0.092  6.072  -2.700 ARG 1 NE   polymer 1 1 8   ? ? ? 
PRD_000105 C6  C6  C 0 1 N N N -3.640 1.871  6.086  0.153   6.327  -4.022 ARG 1 CZ   polymer 1 1 9   ? ? ? 
PRD_000105 N3  N3  N 0 1 N N N -3.637 3.050  5.443  -0.186  5.431  -4.947 ARG 1 NH1  polymer 1 1 10  ? ? ? 
PRD_000105 N4  N4  N 1 1 N N N -4.777 1.168  6.151  0.732   7.471  -4.383 ARG 1 NH2  polymer 1 1 11  ? ? ? 
PRD_000105 N5  N5  N 0 1 N N N 0.399  -2.269 3.657  -3.024  1.368  0.801  ARG 2 N    polymer 1 1 12  ? ? ? 
PRD_000105 C7  C7  C 0 1 N N S 0.441  -3.721 3.547  -3.417  0.027  1.281  ARG 2 CA   polymer 1 1 13  ? ? ? 
PRD_000105 C8  C8  C 0 1 N N N 1.336  -4.191 2.389  -2.457  -0.989 0.719  ARG 2 C    polymer 1 1 14  ? ? ? 
PRD_000105 O2  O2  O 0 1 N N N 1.832  -5.316 2.424  -1.822  -0.751 -0.287 ARG 2 O    polymer 1 1 15  ? ? ? 
PRD_000105 C9  C9  C 0 1 N N N -0.992 -4.255 3.356  -4.837  -0.292 0.809  ARG 2 CB   polymer 1 1 16  ? ? ? 
PRD_000105 C10 C10 C 0 1 N N N -2.031 -3.609 4.295  -5.819  0.693  1.446  ARG 2 CG   polymer 1 1 17  ? ? ? 
PRD_000105 C11 C11 C 0 1 N N N -3.420 -4.233 4.152  -7.239  0.375  0.974  ARG 2 CD   polymer 1 1 18  ? ? ? 
PRD_000105 N6  N6  N 0 1 N N N -3.447 -5.621 4.631  -8.180  1.317  1.584  ARG 2 NE   polymer 1 1 19  ? ? ? 
PRD_000105 C12 C12 C 0 1 N N N -3.628 -6.020 5.903  -9.516  1.226  1.307  ARG 2 CZ   polymer 1 1 20  ? ? ? 
PRD_000105 N7  N7  N 0 1 N N N -3.814 -5.142 6.900  -9.962  0.280  0.482  ARG 2 NH1  polymer 1 1 21  ? ? ? 
PRD_000105 N8  N8  N 1 1 N N N -3.618 -7.329 6.182  -10.371 2.084  1.862  ARG 2 NH2  polymer 1 1 22  ? ? ? 
PRD_000105 N9  N9  N 0 1 N N N 1.523  -3.334 1.370  -2.316  -2.187 1.366  TRP 3 N    polymer 1 1 23  ? ? ? 
PRD_000105 C13 C13 C 0 1 N N S 2.139  -3.582 0.080  -1.349  -3.121 0.742  TRP 3 CA   polymer 1 1 24  ? ? ? 
PRD_000105 C14 C14 C 0 1 N N N 2.308  -2.260 -0.693 0.014   -2.862 1.332  TRP 3 C    polymer 1 1 25  ? ? ? 
PRD_000105 O3  O3  O 0 1 N N N 1.925  -1.195 -0.208 0.123   -2.369 2.434  TRP 3 O    polymer 1 1 26  ? ? ? 
PRD_000105 C15 C15 C 0 1 N N N 1.322  -4.651 -0.673 -1.308  -2.885 -0.769 TRP 3 CB   polymer 1 1 27  ? ? ? 
PRD_000105 C16 C16 C 0 1 Y N N -0.186 -4.580 -0.801 -2.713  -2.871 -1.313 TRP 3 CG   polymer 1 1 28  ? ? ? 
PRD_000105 C17 C17 C 0 1 Y N N -0.891 -5.637 -1.263 -3.579  -3.896 -1.316 TRP 3 CD1  polymer 1 1 29  ? ? ? 
PRD_000105 C18 C18 C 0 1 Y N N -1.207 -3.590 -0.395 -3.395  -1.733 -1.934 TRP 3 CD2  polymer 1 1 30  ? ? ? 
PRD_000105 N10 N10 N 0 1 Y N N -2.242 -5.404 -1.169 -4.758  -3.510 -1.893 TRP 3 NE1  polymer 1 1 31  ? ? ? 
PRD_000105 C19 C19 C 0 1 Y N N -2.498 -4.168 -0.621 -4.679  -2.192 -2.283 TRP 3 CE2  polymer 1 1 32  ? ? ? 
PRD_000105 C20 C20 C 0 1 Y N N -1.220 -2.293 0.178  -3.028  -0.414 -2.211 TRP 3 CE3  polymer 1 1 33  ? ? ? 
PRD_000105 C21 C21 C 0 1 Y N N -3.700 -3.520 -0.291 -5.570  -1.320 -2.900 TRP 3 CZ2  polymer 1 1 34  ? ? ? 
PRD_000105 C22 C22 C 0 1 Y N N -2.416 -1.634 0.519  -3.919  0.425  -2.818 TRP 3 CZ3  polymer 1 1 35  ? ? ? 
PRD_000105 C23 C23 C 0 1 Y N N -3.657 -2.244 0.287  -5.187  -0.023 -3.162 TRP 3 CH2  polymer 1 1 36  ? ? ? 
PRD_000105 N11 N11 N 0 1 N N N 2.887  -2.336 -1.899 1.121   -3.191 0.609  TRP 4 N    polymer 1 1 37  ? ? ? 
PRD_000105 C24 C24 C 0 1 N N S 2.982  -1.267 -2.893 2.425   -2.908 1.243  TRP 4 CA   polymer 1 1 38  ? ? ? 
PRD_000105 C25 C25 C 0 1 N N N 3.438  0.089  -2.297 2.879   -1.533 0.825  TRP 4 C    polymer 1 1 39  ? ? ? 
PRD_000105 O4  O4  O 0 1 N N N 4.423  0.116  -1.559 2.454   -1.024 -0.190 TRP 4 O    polymer 1 1 40  ? ? ? 
PRD_000105 C26 C26 C 0 1 N N N 1.647  -1.215 -3.661 3.452   -3.948 0.791  TRP 4 CB   polymer 1 1 41  ? ? ? 
PRD_000105 C27 C27 C 0 1 Y N N 1.680  -0.482 -4.972 3.049   -5.307 1.302  TRP 4 CG   polymer 1 1 42  ? ? ? 
PRD_000105 C28 C28 C 0 1 Y N N 2.529  -0.740 -5.992 3.477   -5.896 2.430  TRP 4 CD1  polymer 1 1 43  ? ? ? 
PRD_000105 C29 C29 C 0 1 Y N N 0.862  0.646  -5.416 2.110   -6.234 0.665  TRP 4 CD2  polymer 1 1 44  ? ? ? 
PRD_000105 N12 N12 N 0 1 Y N N 2.303  0.145  -7.025 2.894   -7.126 2.564  TRP 4 NE1  polymer 1 1 45  ? ? ? 
PRD_000105 C30 C30 C 0 1 Y N N 1.287  1.027  -6.723 2.052   -7.364 1.501  TRP 4 CE2  polymer 1 1 46  ? ? ? 
PRD_000105 C31 C31 C 0 1 Y N N -0.191 1.393  -4.844 1.347   -6.192 -0.504 TRP 4 CE3  polymer 1 1 47  ? ? ? 
PRD_000105 C32 C32 C 0 1 Y N N 0.705  2.095  -7.424 1.230   -8.430 1.150  TRP 4 CZ2  polymer 1 1 48  ? ? ? 
PRD_000105 C33 C33 C 0 1 Y N N -0.785 2.463  -5.537 0.547   -7.251 -0.829 TRP 4 CZ3  polymer 1 1 49  ? ? ? 
PRD_000105 C34 C34 C 0 1 Y N N -0.340 2.816  -6.824 0.485   -8.368 -0.007 TRP 4 CH2  polymer 1 1 50  ? ? ? 
PRD_000105 N13 N13 N 0 1 N N N 2.752  1.205  -2.617 3.781   -0.873 1.614  ARG 5 N    polymer 1 1 51  ? ? ? 
PRD_000105 C35 C35 C 0 1 N N S 3.029  2.544  -2.096 4.166   0.473  1.124  ARG 5 CA   polymer 1 1 52  ? ? ? 
PRD_000105 C36 C36 C 0 1 N N N 2.479  2.758  -0.674 3.205   1.483  1.696  ARG 5 C    polymer 1 1 53  ? ? ? 
PRD_000105 O5  O5  O 0 1 N N N 2.841  3.748  -0.038 2.608   1.250  2.725  ARG 5 O    polymer 1 1 54  ? ? ? 
PRD_000105 C37 C37 C 0 1 N N N 2.423  3.592  -3.046 4.096   0.504  -0.404 ARG 5 CB   polymer 1 1 55  ? ? ? 
PRD_000105 C38 C38 C 0 1 N N N 3.101  3.573  -4.422 4.905   -0.662 -0.976 ARG 5 CG   polymer 1 1 56  ? ? ? 
PRD_000105 C39 C39 C 0 1 N N N 2.544  4.671  -5.330 4.834   -0.632 -2.504 ARG 5 CD   polymer 1 1 57  ? ? ? 
PRD_000105 N14 N14 N 0 1 N N N 3.148  4.583  -6.666 5.608   -1.748 -3.051 ARG 5 NE   polymer 1 1 58  ? ? ? 
PRD_000105 C40 C40 C 0 1 N N N 3.270  5.587  -7.552 5.690   -1.925 -4.405 ARG 5 CZ   polymer 1 1 59  ? ? ? 
PRD_000105 N15 N15 N 0 1 N N N 2.829  6.825  -7.281 5.066   -1.082 -5.226 ARG 5 NH1  polymer 1 1 60  ? ? ? 
PRD_000105 N16 N16 N 1 1 N N N 3.848  5.345  -8.735 6.394   -2.940 -4.902 ARG 5 NH2  polymer 1 1 61  ? ? ? 
PRD_000105 N17 N17 N 0 1 N N N 1.626  1.846  -0.175 3.017   2.662  1.039  PHE 6 N    polymer 1 1 62  ? ? ? 
PRD_000105 C41 C41 C 0 1 N N S 0.913  1.934  1.088  2.059   3.606  1.651  PHE 6 CA   polymer 1 1 63  ? ? ? 
PRD_000105 C42 C42 C 0 1 N N N 1.493  0.991  2.148  0.690   3.353  1.074  PHE 6 C    polymer 1 1 64  ? ? ? 
PRD_000105 O6  O6  O 0 1 N N N 2.686  0.681  2.120  0.563   2.820  -0.008 PHE 6 O    polymer 1 1 65  ? ? ? 
PRD_000105 C43 C43 C 0 1 N N N -0.600 1.880  0.819  2.484   5.042  1.340  PHE 6 CB   polymer 1 1 66  ? ? ? 
PRD_000105 C44 C44 C 0 1 Y N N -1.081 3.120  0.083  3.805   5.331  2.005  PHE 6 CG   polymer 1 1 67  ? ? ? 
PRD_000105 C45 C45 C 0 1 Y N N -1.345 4.302  0.806  4.986   5.081  1.332  PHE 6 CD1  polymer 1 1 68  ? ? ? 
PRD_000105 C46 C46 C 0 1 Y N N -1.190 3.127  -1.321 3.835   5.850  3.286  PHE 6 CD2  polymer 1 1 69  ? ? ? 
PRD_000105 C47 C47 C 0 1 Y N N -1.714 5.478  0.131  6.198   5.345  1.942  PHE 6 CE1  polymer 1 1 70  ? ? ? 
PRD_000105 C48 C48 C 0 1 Y N N -1.556 4.305  -1.996 5.047   6.115  3.895  PHE 6 CE2  polymer 1 1 71  ? ? ? 
PRD_000105 C49 C49 C 0 1 Y N N -1.817 5.481  -1.271 6.229   5.860  3.225  PHE 6 CZ   polymer 1 1 72  ? ? ? 
PRD_000105 H1  H1  H 0 1 N N N -0.299 0.830  3.028  -0.339  4.164  2.664  ARG 1 H    polymer 1 1 73  ? ? ? 
PRD_000105 H2  H2  H 0 1 N N N 2.007  0.442  4.727  -2.449  4.173  1.466  ARG 1 HA   polymer 1 1 74  ? ? ? 
PRD_000105 H3  H3  H 0 1 N N N -0.914 -0.350 5.130  -0.931  2.629  -0.685 ARG 1 HB2  polymer 1 1 75  ? ? ? 
PRD_000105 H4  H4  H 0 1 N N N 0.349  -0.167 6.394  -2.533  3.392  -0.835 ARG 1 HB3  polymer 1 1 76  ? ? ? 
PRD_000105 H5  H5  H 0 1 N N N 0.606  2.260  5.624  -1.508  5.619  -0.462 ARG 1 HG2  polymer 1 1 77  ? ? ? 
PRD_000105 H6  H6  H 0 1 N N N -0.860 2.013  4.616  0.094   4.856  -0.312 ARG 1 HG3  polymer 1 1 78  ? ? ? 
PRD_000105 H7  H7  H 0 1 N N N -0.701 1.689  7.642  -0.108  3.976  -2.621 ARG 1 HD2  polymer 1 1 79  ? ? ? 
PRD_000105 H8  H8  H 0 1 N N N -1.362 3.114  6.770  -1.709  4.739  -2.772 ARG 1 HD3  polymer 1 1 80  ? ? ? 
PRD_000105 H9  H9  H 0 1 N N N -2.616 0.479  7.102  0.155   6.725  -2.026 ARG 1 HE   polymer 1 1 81  ? ? ? 
PRD_000105 H10 H10 H 0 0 N N N -4.477 3.391  5.021  -0.608  4.598  -4.683 ARG 1 HH11 polymer 1 1 82  ? ? ? 
PRD_000105 H11 H11 H 0 0 N N N -2.795 3.586  5.386  -0.012  5.611  -5.884 ARG 1 HH12 polymer 1 1 83  ? ? ? 
PRD_000105 H12 H12 H 0 0 N N N -5.609 1.522  5.724  0.906   7.651  -5.320 ARG 1 HH21 polymer 1 1 84  ? ? ? 
PRD_000105 H13 H13 H 0 0 N N N -4.795 0.288  6.626  0.979   8.123  -3.709 ARG 1 HH22 polymer 1 1 85  ? ? ? 
PRD_000105 H14 H14 H 0 1 N N N -0.425 -1.802 3.336  -3.367  1.735  -0.029 ARG 2 H    polymer 1 1 86  ? ? ? 
PRD_000105 H15 H15 H 0 1 N N N 0.841  -4.142 4.481  -3.377  0.003  2.370  ARG 2 HA   polymer 1 1 87  ? ? ? 
PRD_000105 H16 H16 H 0 1 N N N -1.298 -4.063 2.317  -4.887  -0.204 -0.276 ARG 2 HB2  polymer 1 1 88  ? ? ? 
PRD_000105 H17 H17 H 0 1 N N N -0.985 -5.339 3.541  -5.098  -1.308 1.105  ARG 2 HB3  polymer 1 1 89  ? ? ? 
PRD_000105 H18 H18 H 0 1 N N N -1.693 -3.735 5.334  -5.769  0.606  2.532  ARG 2 HG2  polymer 1 1 90  ? ? ? 
PRD_000105 H19 H19 H 0 1 N N N -2.100 -2.537 4.059  -5.558  1.709  1.151  ARG 2 HG3  polymer 1 1 91  ? ? ? 
PRD_000105 H20 H20 H 0 1 N N N -4.138 -3.640 4.737  -7.289  0.462  -0.111 ARG 2 HD2  polymer 1 1 92  ? ? ? 
PRD_000105 H21 H21 H 0 1 N N N -3.710 -4.217 3.091  -7.501  -0.642 1.270  ARG 2 HD3  polymer 1 1 93  ? ? ? 
PRD_000105 H22 H22 H 0 1 N N N -3.319 -6.338 3.946  -7.855  2.007  2.185  ARG 2 HE   polymer 1 1 94  ? ? ? 
PRD_000105 H23 H23 H 0 0 N N N -3.943 -5.469 7.836  -9.339  -0.344 0.079  ARG 2 HH11 polymer 1 1 95  ? ? ? 
PRD_000105 H24 H24 H 0 0 N N N -3.824 -4.161 6.707  -10.910 0.215  0.286  ARG 2 HH12 polymer 1 1 96  ? ? ? 
PRD_000105 H25 H25 H 0 0 N N N -3.748 -7.641 7.123  -11.319 2.019  1.665  ARG 2 HH21 polymer 1 1 97  ? ? ? 
PRD_000105 H26 H26 H 0 0 N N N -3.480 -7.995 5.449  -10.047 2.773  2.462  ARG 2 HH22 polymer 1 1 98  ? ? ? 
PRD_000105 H27 H27 H 0 1 N N N 1.194  -2.402 1.521  -2.811  -2.407 2.171  TRP 3 H    polymer 1 1 99  ? ? ? 
PRD_000105 H28 H28 H 0 1 N N N 3.145  -3.995 0.247  -1.647  -4.149 0.947  TRP 3 HA   polymer 1 1 100 ? ? ? 
PRD_000105 H29 H29 H 0 1 N N N 1.716  -4.669 -1.700 -0.829  -1.928 -0.975 TRP 3 HB2  polymer 1 1 101 ? ? ? 
PRD_000105 H30 H30 H 0 1 N N N 1.542  -5.609 -0.179 -0.742  -3.685 -1.246 TRP 3 HB3  polymer 1 1 102 ? ? ? 
PRD_000105 H31 H31 H 0 1 N N N -0.451 -6.543 -1.654 -3.375  -4.881 -0.921 TRP 3 HD1  polymer 1 1 103 ? ? ? 
PRD_000105 H32 H32 H 0 1 N N N -2.948 -6.049 -1.461 -5.535  -4.079 -2.008 TRP 3 HE1  polymer 1 1 104 ? ? ? 
PRD_000105 H33 H33 H 0 1 N N N -0.280 -1.794 0.359  -2.044  -0.059 -1.944 TRP 3 HE3  polymer 1 1 105 ? ? ? 
PRD_000105 H34 H34 H 0 1 N N N -4.648 -4.001 -0.481 -6.558  -1.659 -3.173 TRP 3 HZ2  polymer 1 1 106 ? ? ? 
PRD_000105 H35 H35 H 0 1 N N N -2.378 -0.650 0.963  -3.635  1.445  -3.031 TRP 3 HZ3  polymer 1 1 107 ? ? ? 
PRD_000105 H36 H36 H 0 1 N N N -4.572 -1.735 0.551  -5.881  0.652  -3.642 TRP 3 HH2  polymer 1 1 108 ? ? ? 
PRD_000105 H37 H37 H 0 1 N N N 3.297  -3.214 -2.145 1.056   -3.590 -0.273 TRP 4 H    polymer 1 1 109 ? ? ? 
PRD_000105 H38 H38 H 0 1 N N N 3.751  -1.561 -3.622 2.319   -2.943 2.328  TRP 4 HA   polymer 1 1 110 ? ? ? 
PRD_000105 H39 H39 H 0 1 N N N 1.330  -2.250 -3.860 3.494   -3.967 -0.298 TRP 4 HB2  polymer 1 1 111 ? ? ? 
PRD_000105 H40 H40 H 0 1 N N N 0.905  -0.722 -3.016 4.432   -3.687 1.189  TRP 4 HB3  polymer 1 1 112 ? ? ? 
PRD_000105 H41 H41 H 0 1 N N N 3.273  -1.523 -5.997 4.178   -5.463 3.128  TRP 4 HD1  polymer 1 1 113 ? ? ? 
PRD_000105 H42 H42 H 0 1 N N N 2.812  0.147  -7.886 3.049   -7.739 3.300  TRP 4 HE1  polymer 1 1 114 ? ? ? 
PRD_000105 H43 H43 H 0 1 N N N -0.547 1.138  -3.857 1.389   -5.326 -1.147 TRP 4 HE3  polymer 1 1 115 ? ? ? 
PRD_000105 H44 H44 H 0 1 N N N 1.056  2.358  -8.411 1.176   -9.304 1.782  TRP 4 HZ2  polymer 1 1 116 ? ? ? 
PRD_000105 H45 H45 H 0 1 N N N -1.589 3.018  -5.077 -0.043  -7.218 -1.733 TRP 4 HZ3  polymer 1 1 117 ? ? ? 
PRD_000105 H46 H46 H 0 1 N N N -0.801 3.639  -7.349 -0.153  -9.196 -0.278 TRP 4 HH2  polymer 1 1 118 ? ? ? 
PRD_000105 H47 H47 H 0 1 N N N 1.994  1.110  -3.262 4.140   -1.255 2.430  ARG 5 H    polymer 1 1 119 ? ? ? 
PRD_000105 H48 H48 H 0 1 N N N 4.118  2.699  -2.067 5.180   0.706  1.451  ARG 5 HA   polymer 1 1 120 ? ? ? 
PRD_000105 H49 H49 H 0 1 N N N 1.351  3.379  -3.174 3.057   0.416  -0.722 ARG 5 HB2  polymer 1 1 121 ? ? ? 
PRD_000105 H50 H50 H 0 1 N N N 2.548  4.590  -2.601 4.508   1.445  -0.768 ARG 5 HB3  polymer 1 1 122 ? ? ? 
PRD_000105 H51 H51 H 0 1 N N N 4.182  3.730  -4.291 5.944   -0.574 -0.658 ARG 5 HG2  polymer 1 1 123 ? ? ? 
PRD_000105 H52 H52 H 0 1 N N N 2.927  2.595  -4.894 4.492   -1.603 -0.612 ARG 5 HG3  polymer 1 1 124 ? ? ? 
PRD_000105 H53 H53 H 0 1 N N N 1.454  4.552  -5.416 3.795   -0.720 -2.821 ARG 5 HD2  polymer 1 1 125 ? ? ? 
PRD_000105 H54 H54 H 0 1 N N N 2.772  5.654  -4.893 5.246   0.310  -2.868 ARG 5 HD3  polymer 1 1 126 ? ? ? 
PRD_000105 H55 H55 H 0 1 N N N 3.503  3.690  -6.943 6.063   -2.362 -2.453 ARG 5 HE   polymer 1 1 127 ? ? ? 
PRD_000105 H56 H56 H 0 0 N N N 2.934  7.553  -7.959 4.554   -0.343 -4.863 ARG 5 HH11 polymer 1 1 128 ? ? ? 
PRD_000105 H57 H57 H 0 0 N N N 2.395  7.020  -6.401 5.124   -1.207 -6.186 ARG 5 HH12 polymer 1 1 129 ? ? ? 
PRD_000105 H58 H58 H 0 0 N N N 3.947  6.082  -9.403 6.453   -3.066 -5.863 ARG 5 HH21 polymer 1 1 130 ? ? ? 
PRD_000105 H59 H59 H 0 0 N N N 4.181  4.427  -8.950 6.849   -3.554 -4.305 ARG 5 HH22 polymer 1 1 131 ? ? ? 
PRD_000105 H60 H60 H 0 1 N N N 1.467  1.027  -0.727 3.486   2.870  0.216  PHE 6 H    polymer 1 1 132 ? ? ? 
PRD_000105 H61 H61 H 0 1 N N N 1.100  2.948  1.472  2.036   3.455  2.731  PHE 6 HA   polymer 1 1 133 ? ? ? 
PRD_000105 H62 H62 H 0 1 N N N -0.823 0.993  0.208  2.585   5.166  0.262  PHE 6 HB2  polymer 1 1 134 ? ? ? 
PRD_000105 H63 H63 H 0 1 N N N -1.131 1.806  1.779  1.729   5.734  1.715  PHE 6 HB3  polymer 1 1 135 ? ? ? 
PRD_000105 H64 H64 H 0 1 N N N -1.263 4.303  1.883  4.962   4.678  0.330  PHE 6 HD1  polymer 1 1 136 ? ? ? 
PRD_000105 H65 H65 H 0 1 N N N -0.992 2.225  -1.881 2.912   6.050  3.809  PHE 6 HD2  polymer 1 1 137 ? ? ? 
PRD_000105 H66 H66 H 0 1 N N N -1.918 6.380  0.689  7.121   5.149  1.417  PHE 6 HE1  polymer 1 1 138 ? ? ? 
PRD_000105 H67 H67 H 0 1 N N N -1.637 4.306  -3.073 5.071   6.521  4.896  PHE 6 HE2  polymer 1 1 139 ? ? ? 
PRD_000105 H68 H68 H 0 1 N N N -2.096 6.386  -1.791 7.176   6.066  3.701  PHE 6 HZ   polymer 1 1 140 ? ? ? 
# 
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_000105 N1  C1  SING N N 1   
PRD_000105 N1  H1  SING N N 2   
PRD_000105 C1  C2  SING N N 3   
PRD_000105 C1  C3  SING N N 4   
PRD_000105 C1  H2  SING N N 5   
PRD_000105 C2  O1  DOUB N N 6   
PRD_000105 C3  C4  SING N N 7   
PRD_000105 C3  H3  SING N N 8   
PRD_000105 C3  H4  SING N N 9   
PRD_000105 C4  C5  SING N N 10  
PRD_000105 C4  H5  SING N N 11  
PRD_000105 C4  H6  SING N N 12  
PRD_000105 C5  N2  SING N N 13  
PRD_000105 C5  H7  SING N N 14  
PRD_000105 C5  H8  SING N N 15  
PRD_000105 N2  C6  SING N N 16  
PRD_000105 N2  H9  SING N N 17  
PRD_000105 C6  N3  SING N N 18  
PRD_000105 C6  N4  DOUB N N 19  
PRD_000105 N3  H10 SING N N 20  
PRD_000105 N3  H11 SING N N 21  
PRD_000105 N4  H12 SING N N 22  
PRD_000105 N4  H13 SING N N 23  
PRD_000105 N5  C7  SING N N 24  
PRD_000105 N5  H14 SING N N 25  
PRD_000105 C7  C8  SING N N 26  
PRD_000105 C7  C9  SING N N 27  
PRD_000105 C7  H15 SING N N 28  
PRD_000105 C8  O2  DOUB N N 29  
PRD_000105 C9  C10 SING N N 30  
PRD_000105 C9  H16 SING N N 31  
PRD_000105 C9  H17 SING N N 32  
PRD_000105 C10 C11 SING N N 33  
PRD_000105 C10 H18 SING N N 34  
PRD_000105 C10 H19 SING N N 35  
PRD_000105 C11 N6  SING N N 36  
PRD_000105 C11 H20 SING N N 37  
PRD_000105 C11 H21 SING N N 38  
PRD_000105 N6  C12 SING N N 39  
PRD_000105 N6  H22 SING N N 40  
PRD_000105 C12 N7  SING N N 41  
PRD_000105 C12 N8  DOUB N N 42  
PRD_000105 N7  H23 SING N N 43  
PRD_000105 N7  H24 SING N N 44  
PRD_000105 N8  H25 SING N N 45  
PRD_000105 N8  H26 SING N N 46  
PRD_000105 N9  C13 SING N N 47  
PRD_000105 N9  H27 SING N N 48  
PRD_000105 C13 C14 SING N N 49  
PRD_000105 C13 C15 SING N N 50  
PRD_000105 C13 H28 SING N N 51  
PRD_000105 C14 O3  DOUB N N 52  
PRD_000105 C15 C16 SING N N 53  
PRD_000105 C15 H29 SING N N 54  
PRD_000105 C15 H30 SING N N 55  
PRD_000105 C16 C17 DOUB Y N 56  
PRD_000105 C16 C18 SING Y N 57  
PRD_000105 C17 N10 SING Y N 58  
PRD_000105 C17 H31 SING N N 59  
PRD_000105 C18 C19 DOUB Y N 60  
PRD_000105 C18 C20 SING Y N 61  
PRD_000105 N10 C19 SING Y N 62  
PRD_000105 N10 H32 SING N N 63  
PRD_000105 C19 C21 SING Y N 64  
PRD_000105 C20 C22 DOUB Y N 65  
PRD_000105 C20 H33 SING N N 66  
PRD_000105 C21 C23 DOUB Y N 67  
PRD_000105 C21 H34 SING N N 68  
PRD_000105 C22 C23 SING Y N 69  
PRD_000105 C22 H35 SING N N 70  
PRD_000105 C23 H36 SING N N 71  
PRD_000105 N11 C24 SING N N 72  
PRD_000105 N11 H37 SING N N 73  
PRD_000105 C24 C25 SING N N 74  
PRD_000105 C24 C26 SING N N 75  
PRD_000105 C24 H38 SING N N 76  
PRD_000105 C25 O4  DOUB N N 77  
PRD_000105 C26 C27 SING N N 78  
PRD_000105 C26 H39 SING N N 79  
PRD_000105 C26 H40 SING N N 80  
PRD_000105 C27 C28 DOUB Y N 81  
PRD_000105 C27 C29 SING Y N 82  
PRD_000105 C28 N12 SING Y N 83  
PRD_000105 C28 H41 SING N N 84  
PRD_000105 C29 C30 DOUB Y N 85  
PRD_000105 C29 C31 SING Y N 86  
PRD_000105 N12 C30 SING Y N 87  
PRD_000105 N12 H42 SING N N 88  
PRD_000105 C30 C32 SING Y N 89  
PRD_000105 C31 C33 DOUB Y N 90  
PRD_000105 C31 H43 SING N N 91  
PRD_000105 C32 C34 DOUB Y N 92  
PRD_000105 C32 H44 SING N N 93  
PRD_000105 C33 C34 SING Y N 94  
PRD_000105 C33 H45 SING N N 95  
PRD_000105 C34 H46 SING N N 96  
PRD_000105 N13 C35 SING N N 97  
PRD_000105 N13 H47 SING N N 98  
PRD_000105 C35 C36 SING N N 99  
PRD_000105 C35 C37 SING N N 100 
PRD_000105 C35 H48 SING N N 101 
PRD_000105 C36 O5  DOUB N N 102 
PRD_000105 C37 C38 SING N N 103 
PRD_000105 C37 H49 SING N N 104 
PRD_000105 C37 H50 SING N N 105 
PRD_000105 C38 C39 SING N N 106 
PRD_000105 C38 H51 SING N N 107 
PRD_000105 C38 H52 SING N N 108 
PRD_000105 C39 N14 SING N N 109 
PRD_000105 C39 H53 SING N N 110 
PRD_000105 C39 H54 SING N N 111 
PRD_000105 N14 C40 SING N N 112 
PRD_000105 N14 H55 SING N N 113 
PRD_000105 C40 N15 SING N N 114 
PRD_000105 C40 N16 DOUB N N 115 
PRD_000105 N15 H56 SING N N 116 
PRD_000105 N15 H57 SING N N 117 
PRD_000105 N16 H58 SING N N 118 
PRD_000105 N16 H59 SING N N 119 
PRD_000105 N17 C41 SING N N 120 
PRD_000105 N17 H60 SING N N 121 
PRD_000105 C41 C42 SING N N 122 
PRD_000105 C41 C43 SING N N 123 
PRD_000105 C41 H61 SING N N 124 
PRD_000105 C42 O6  DOUB N N 125 
PRD_000105 C43 C44 SING N N 126 
PRD_000105 C43 H62 SING N N 127 
PRD_000105 C43 H63 SING N N 128 
PRD_000105 C44 C45 DOUB Y N 129 
PRD_000105 C44 C46 SING Y N 130 
PRD_000105 C45 C47 SING Y N 131 
PRD_000105 C45 H64 SING N N 132 
PRD_000105 C46 C48 DOUB Y N 133 
PRD_000105 C46 H65 SING N N 134 
PRD_000105 C47 C49 DOUB Y N 135 
PRD_000105 C47 H66 SING N N 136 
PRD_000105 C48 C49 SING Y N 137 
PRD_000105 C48 H67 SING N N 138 
PRD_000105 C49 H68 SING N N 139 
PRD_000105 N1  C42 SING N N 140 
PRD_000105 C2  N5  SING N N 141 
PRD_000105 C8  N9  SING N N 142 
PRD_000105 C14 N11 SING N N 143 
PRD_000105 C25 N13 SING N N 144 
PRD_000105 C36 N17 SING N N 145 
# 
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_000105 SMILES           ACDLabs              12.01 "O=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCNC(=[NH2+])\N)Cc2ccccc2)CCCNC(=[NH2+])\N)Cc4c3ccccc3nc4)Cc6c5ccccc5nc6)CCCNC(=[NH2+])\N"                                                                                                                                                                                                                                                                                          
PRD_000105 InChI            InChI                1.03  "InChI=1S/C49H65N17O6/c50-47(51)56-20-8-17-35-41(67)61-36(18-9-21-57-48(52)53)43(69)65-40(25-30-27-60-34-16-7-5-14-32(30)34)46(72)66-39(24-29-26-59-33-15-6-4-13-31(29)33)45(71)63-37(19-10-22-58-49(54)55)42(68)64-38(44(70)62-35)23-28-11-2-1-3-12-28/h1-7,11-16,26-27,35-40,59-60H,8-10,17-25H2,(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H,66,72)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/p+3/t35-,36-,37-,38-,39-,40-/m0/s1" 
PRD_000105 InChIKey         InChI                1.03  NUAFTYKKXYBVNB-UNHORJANSA-Q                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_000105 SMILES_CANONICAL CACTVS               3.370 "NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O"                                                                                                                                                                                                                                                              
PRD_000105 SMILES           CACTVS               3.370 "NC(=[NH2+])NCCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC1=O"                                                                                                                                                                                                                                                                     
PRD_000105 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@H]2C(=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)N2)CCCNC(=[NH2+])N)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                           
PRD_000105 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N)CCCNC(=[NH2+])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_000105 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo{N~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tryptophyl-L-tryptophyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-phenylalanyl}"                                                                                       
PRD_000105 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium" 
# 
