data_PRDCC_002383
# 
_chem_comp.id                                    PRD_002383 
_chem_comp.name                                  des4.3.1 
_chem_comp.formula                               "C44 H74 N12 O11 S" 
_chem_comp.formula_weight                        979.197 
_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_002383 N1  N1  N 0 1 N N N -19.903 6.284  13.844 3.308  4.272  -0.601 DAL 1 N    polymer 1 1 1   ? ? ? 
PRD_002383 C1  C1  C 0 1 N N R -19.819 6.156  12.402 2.429  5.061  -1.494 DAL 1 CA   polymer 1 1 2   ? ? ? 
PRD_002383 C2  C2  C 0 1 N N N -19.840 7.563  11.805 3.084  6.410  -1.798 DAL 1 CB   polymer 1 1 3   ? ? ? 
PRD_002383 C3  C3  C 0 1 N N N -21.005 5.388  11.832 1.111  5.285  -0.798 DAL 1 C    polymer 1 1 4   ? ? ? 
PRD_002383 O1  O1  O 0 1 N N N -20.888 4.811  10.804 1.068  5.433  0.405  DAL 1 O    polymer 1 1 5   ? ? ? 
PRD_002383 N2  N2  N 0 1 N N N -22.266 5.363  12.539 -0.030 5.318  -1.540 DSN 2 N    polymer 1 1 6   ? ? ? 
PRD_002383 C4  C4  C 0 1 N N R -23.412 4.649  12.006 -1.290 5.542  -0.804 DSN 2 CA   polymer 1 1 7   ? ? ? 
PRD_002383 C5  C5  C 0 1 N N N -23.211 3.151  12.134 -2.310 4.533  -1.267 DSN 2 C    polymer 1 1 8   ? ? ? 
PRD_002383 O2  O2  O 0 1 N N N -23.913 2.393  11.544 -2.308 4.134  -2.412 DSN 2 O    polymer 1 1 9   ? ? ? 
PRD_002383 C6  C6  C 0 1 N N N -24.609 4.932  12.915 -1.045 5.371  0.697  DSN 2 CB   polymer 1 1 10  ? ? ? 
PRD_002383 O3  O3  O 0 1 N N N -25.042 6.244  12.695 -2.281 5.511  1.400  DSN 2 OG   polymer 1 1 11  ? ? ? 
PRD_002383 N3  N3  N 0 1 N N N -22.186 2.661  13.031 -3.235 4.076  -0.372 ASP 3 N    polymer 1 1 12  ? ? ? 
PRD_002383 C7  C7  C 0 1 N N S -22.027 1.241  13.223 -4.198 3.085  -0.904 ASP 3 CA   polymer 1 1 13  ? ? ? 
PRD_002383 C8  C8  C 0 1 N N N -22.897 0.989  14.456 -4.199 1.880  0.002  ASP 3 C    polymer 1 1 14  ? ? ? 
PRD_002383 O4  O4  O 0 1 N N N -22.626 1.482  15.504 -3.927 1.995  1.178  ASP 3 O    polymer 1 1 15  ? ? ? 
PRD_002383 C9  C9  C 0 1 N N N -20.572 0.956  13.536 -3.779 2.667  -2.314 ASP 3 CB   polymer 1 1 16  ? ? ? 
PRD_002383 C10 C10 C 0 1 N N N -20.325 -0.517 13.801 -2.425 2.007  -2.261 ASP 3 CG   polymer 1 1 17  ? ? ? 
PRD_002383 O5  O5  O 0 1 N N N -20.647 -1.005 14.916 -1.854 1.884  -1.204 ASP 3 OD1  polymer 1 1 18  ? ? ? 
PRD_002383 O6  O6  O 0 1 N N N -19.800 -1.238 12.909 -1.854 1.556  -3.389 ASP 3 OD2  polymer 1 1 19  ? ? ? 
PRD_002383 N4  N4  N 0 1 N N N -24.084 0.186  14.310 -4.509 0.661  -0.519 DAR 4 N    polymer 1 1 20  ? ? ? 
PRD_002383 C11 C11 C 0 1 N N R -25.018 -0.069 15.405 -4.493 -0.480 0.417  DAR 4 CA   polymer 1 1 21  ? ? ? 
PRD_002383 C12 C12 C 0 1 N N N -25.939 1.149  15.563 -4.057 -0.001 1.803  DAR 4 CB   polymer 1 1 22  ? ? ? 
PRD_002383 C13 C13 C 0 1 N N N -26.630 1.423  14.228 -5.213 0.747  2.470  DAR 4 CG   polymer 1 1 23  ? ? ? 
PRD_002383 C14 C14 C 0 1 N N N -27.637 2.576  14.270 -4.792 1.191  3.872  DAR 4 CD   polymer 1 1 24  ? ? ? 
PRD_002383 N5  N5  N 0 1 N N N -28.733 2.311  15.193 -5.899 1.907  4.511  DAR 4 NE   polymer 1 1 25  ? ? ? 
PRD_002383 C15 C15 C 0 1 N N N -29.879 1.520  14.783 -5.753 2.402  5.779  DAR 4 CZ   polymer 1 1 26  ? ? ? 
PRD_002383 N6  N6  N 0 1 N N N -30.822 1.312  15.592 -4.604 2.232  6.431  DAR 4 NH1  polymer 1 1 27  ? ? ? 
PRD_002383 N7  N7  N 1 1 N N N -29.924 0.965  13.441 -6.759 3.053  6.359  DAR 4 NH2  polymer 1 1 28  ? ? ? 
PRD_002383 C16 C16 C 0 1 N N N -24.382 -0.458 16.739 -3.517 -1.511 -0.090 DAR 4 C    polymer 1 1 29  ? ? ? 
PRD_002383 O7  O7  O 0 1 N N N -24.671 0.061  17.767 -3.072 -1.439 -1.216 DAR 4 O    polymer 1 1 30  ? ? ? 
PRD_002383 N8  N8  N 0 1 N N N -23.412 -1.525 16.730 -3.144 -2.528 0.742  U2M 5 N    polymer 1 1 31  ? ? ? 
PRD_002383 C17 C17 C 0 1 N N S -22.837 -1.984 17.982 -2.197 -3.507 0.163  U2M 5 CA   polymer 1 1 32  ? ? ? 
PRD_002383 C18 C18 C 0 1 N N N -21.875 -0.993 18.609 -0.869 -3.364 0.862  U2M 5 C    polymer 1 1 33  ? ? ? 
PRD_002383 O8  O8  O 0 1 N N N -21.819 -0.845 19.783 -0.816 -2.955 2.003  U2M 5 O    polymer 1 1 34  ? ? ? 
PRD_002383 C19 C19 C 0 1 N N N -22.140 -3.319 17.676 -2.023 -3.232 -1.332 U2M 5 CB   polymer 1 1 35  ? ? ? 
PRD_002383 C20 C20 C 0 1 N N N -21.734 -3.999 18.985 -3.353 -3.463 -2.051 U2M 5 CG   polymer 1 1 36  ? ? ? 
PRD_002383 C21 C21 C 0 1 N N N -21.428 -5.484 18.797 -3.163 -3.256 -3.555 U2M 5 CD   polymer 1 1 37  ? ? ? 
PRD_002383 C22 C22 C 0 1 N N N -20.999 -6.144 20.114 -4.493 -3.486 -4.274 U2M 5 CE   polymer 1 1 38  ? ? ? 
PRD_002383 C23 C23 C 0 1 N N N -20.900 -7.649 19.936 -4.303 -3.279 -5.778 U2M 5 CZ   polymer 1 1 39  ? ? ? 
PRD_002383 S1  S1  S 0 1 N N N -20.395 -8.428 21.500 -5.880 -3.553 -6.631 U2M 5 SH   polymer 1 1 40  ? ? ? 
PRD_002383 N9  N9  N 0 1 N N N -21.014 -0.211 17.769 0.269  -3.698 0.194  PHE 6 N    polymer 1 1 41  ? ? ? 
PRD_002383 C24 C24 C 0 1 N N S -20.110 0.706  18.434 1.538  -3.536 0.930  PHE 6 CA   polymer 1 1 42  ? ? ? 
PRD_002383 C25 C25 C 0 1 N N N -20.783 2.004  18.811 2.517  -2.796 0.055  PHE 6 C    polymer 1 1 43  ? ? ? 
PRD_002383 O9  O9  O 0 1 N N N -20.210 2.746  19.540 2.371  -2.769 -1.149 PHE 6 O    polymer 1 1 44  ? ? ? 
PRD_002383 C26 C26 C 0 1 N N N -19.333 1.473  17.413 2.106  -4.912 1.283  PHE 6 CB   polymer 1 1 45  ? ? ? 
PRD_002383 C27 C27 C 0 1 Y N N -18.323 0.792  16.572 1.176  -5.607 2.244  PHE 6 CG   polymer 1 1 46  ? ? ? 
PRD_002383 C28 C28 C 0 1 Y N N -17.870 -0.450 16.913 0.156  -6.407 1.762  PHE 6 CD1  polymer 1 1 47  ? ? ? 
PRD_002383 C29 C29 C 0 1 Y N N -17.893 1.515  15.475 1.345  -5.450 3.607  PHE 6 CD2  polymer 1 1 48  ? ? ? 
PRD_002383 C30 C30 C 0 1 Y N N -16.929 -0.988 16.070 -0.697 -7.044 2.643  PHE 6 CE1  polymer 1 1 49  ? ? ? 
PRD_002383 C31 C31 C 0 1 Y N N -16.959 0.973  14.635 0.492  -6.087 4.488  PHE 6 CE2  polymer 1 1 50  ? ? ? 
PRD_002383 C32 C32 C 0 1 Y N N -16.495 -0.277 14.964 -0.531 -6.883 4.006  PHE 6 CZ   polymer 1 1 51  ? ? ? 
PRD_002383 N10 N10 N 0 1 N N N -22.029 2.361  18.188 3.571  -2.156 0.642  DNE 7 N    polymer 1 1 52  ? ? ? 
PRD_002383 C33 C33 C 0 1 N N R -22.630 3.641  18.510 4.483  -1.450 -0.287 DNE 7 CA   polymer 1 1 53  ? ? ? 
PRD_002383 C34 C34 C 0 1 N N N -21.684 4.724  17.984 4.577  -0.006 0.135  DNE 7 C    polymer 1 1 54  ? ? ? 
PRD_002383 O10 O10 O 0 1 N N N -21.522 5.780  18.525 4.494  0.299  1.306  DNE 7 O    polymer 1 1 55  ? ? ? 
PRD_002383 C35 C35 C 0 1 N N N -23.958 3.682  17.766 5.871  -2.092 -0.230 DNE 7 CB   polymer 1 1 56  ? ? ? 
PRD_002383 C36 C36 C 0 1 N N N -24.798 4.889  18.178 5.791  -3.527 -0.756 DNE 7 CG   polymer 1 1 57  ? ? ? 
PRD_002383 C37 C37 C 0 1 N N N -26.138 4.905  17.451 7.178  -4.169 -0.699 DNE 7 CD   polymer 1 1 58  ? ? ? 
PRD_002383 C38 C38 C 0 1 N N N -27.081 5.972  18.004 7.098  -5.604 -1.225 DNE 7 CE   polymer 1 1 59  ? ? ? 
PRD_002383 N11 N11 N 0 1 N N N -20.954 4.421  16.773 4.756  0.951  -0.816 LYS 8 N    polymer 1 1 60  ? ? ? 
PRD_002383 C39 C39 C 0 1 N N S -20.013 5.362  16.215 4.838  2.346  -0.342 LYS 8 CA   polymer 1 1 61  ? ? ? 
PRD_002383 C40 C40 C 0 1 N N N -19.936 5.129  14.713 3.929  3.204  -1.184 LYS 8 C    polymer 1 1 62  ? ? ? 
PRD_002383 O11 O11 O 0 1 N N N -19.896 4.023  14.268 3.749  2.949  -2.356 LYS 8 O    polymer 1 1 63  ? ? ? 
PRD_002383 C41 C41 C 0 1 N N N -18.650 5.083  16.852 6.277  2.849  -0.476 LYS 8 CB   polymer 1 1 64  ? ? ? 
PRD_002383 C42 C42 C 0 1 N N N -17.612 6.144  16.490 7.186  2.050  0.461  LYS 8 CG   polymer 1 1 65  ? ? ? 
PRD_002383 C43 C43 C 0 1 N N N -16.259 5.889  17.157 8.624  2.553  0.327  LYS 8 CD   polymer 1 1 66  ? ? ? 
PRD_002383 C44 C44 C 0 1 N N N -15.115 6.303  16.230 9.533  1.755  1.264  LYS 8 CE   polymer 1 1 67  ? ? ? 
PRD_002383 N12 N12 N 1 1 N N N -14.621 7.619  16.597 10.914 2.237  1.135  LYS 8 NZ   polymer 1 1 68  ? ? ? 
PRD_002383 H1  H1  H 0 1 N N N -19.939 7.197  14.250 3.437  4.500  0.333  DAL 1 H    polymer 1 1 69  ? ? ? 
PRD_002383 H2  H2  H 0 1 N N N -18.884 5.652  12.114 2.267  4.516  -2.424 DAL 1 HA   polymer 1 1 70  ? ? ? 
PRD_002383 H3  H3  H 0 1 N N N -19.777 7.498  10.708 4.044  6.246  -2.288 DAL 1 HB1  polymer 1 1 71  ? ? ? 
PRD_002383 H4  H4  H 0 1 N N N -20.775 8.068  12.089 2.436  6.989  -2.455 DAL 1 HB2  polymer 1 1 72  ? ? ? 
PRD_002383 H5  H5  H 0 1 N N N -18.982 8.137  12.187 3.240  6.957  -0.868 DAL 1 HB3  polymer 1 1 73  ? ? ? 
PRD_002383 H6  H6  H 0 1 N N N -22.350 5.846  13.411 -0.016 5.201  -2.503 DSN 2 H    polymer 1 1 74  ? ? ? 
PRD_002383 H7  H7  H 0 1 N N N -23.632 4.933  10.966 -1.656 6.549  -1.004 DSN 2 HA   polymer 1 1 75  ? ? ? 
PRD_002383 H8  H8  H 0 1 N N N -25.423 4.230  12.683 -0.629 4.382  0.887  DSN 2 HB2  polymer 1 1 76  ? ? ? 
PRD_002383 H9  H9  H 0 1 N N N -24.310 4.812  13.967 -0.344 6.132  1.039  DSN 2 HB3  polymer 1 1 77  ? ? ? 
PRD_002383 H10 H10 H 0 1 N N N -25.786 6.430  13.256 -2.201 5.414  2.359  DSN 2 HG   polymer 1 1 78  ? ? ? 
PRD_002383 H11 H11 H 0 1 N N N -21.592 3.304  13.515 -3.259 4.379  0.549  ASP 3 H    polymer 1 1 79  ? ? ? 
PRD_002383 H12 H12 H 0 1 N N N -22.376 0.655  12.361 -5.196 3.523  -0.930 ASP 3 HA   polymer 1 1 80  ? ? ? 
PRD_002383 H13 H13 H 0 1 N N N -19.956 1.271  12.680 -4.510 1.965  -2.718 ASP 3 HB2  polymer 1 1 81  ? ? ? 
PRD_002383 H14 H14 H 0 1 N N N -20.281 1.531  14.427 -3.729 3.548  -2.955 ASP 3 HB3  polymer 1 1 82  ? ? ? 
PRD_002383 H15 H15 H 0 1 N N N -19.712 -2.127 13.230 -0.985 1.140  -3.305 ASP 3 HD2  polymer 1 1 83  ? ? ? 
PRD_002383 H16 H16 H 0 1 N N N -24.280 -0.215 13.415 -4.730 0.549  -1.457 DAR 4 H    polymer 1 1 84  ? ? ? 
PRD_002383 H17 H17 H 0 1 N N N -25.659 -0.911 15.104 -5.490 -0.917 0.478  DAR 4 HA   polymer 1 1 85  ? ? ? 
PRD_002383 H18 H18 H 0 1 N N N -26.696 0.943  16.335 -3.780 -0.860 2.414  DAR 4 HB2  polymer 1 1 86  ? ? ? 
PRD_002383 H19 H19 H 0 1 N N N -25.344 2.026  15.858 -3.201 0.667  1.704  DAR 4 HB3  polymer 1 1 87  ? ? ? 
PRD_002383 H20 H20 H 0 1 N N N -25.858 1.666  13.483 -5.472 1.622  1.875  DAR 4 HG2  polymer 1 1 88  ? ? ? 
PRD_002383 H21 H21 H 0 1 N N N -27.162 0.511  13.920 -6.079 0.088  2.543  DAR 4 HG3  polymer 1 1 89  ? ? ? 
PRD_002383 H22 H22 H 0 1 N N N -27.117 3.491  14.591 -4.533 0.316  4.468  DAR 4 HD2  polymer 1 1 90  ? ? ? 
PRD_002383 H23 H23 H 0 1 N N N -28.051 2.724  13.261 -3.926 1.850  3.800  DAR 4 HD3  polymer 1 1 91  ? ? ? 
PRD_002383 H24 H24 H 0 1 N N N -28.695 2.679  16.122 -6.735 2.031  4.036  DAR 4 HE   polymer 1 1 92  ? ? ? 
PRD_002383 H25 H25 H 0 0 N N N -31.609 0.762  15.312 -3.871 1.758  6.008  DAR 4 HH11 polymer 1 1 93  ? ? ? 
PRD_002383 H26 H26 H 0 0 N N N -30.784 1.697  16.514 -4.501 2.582  7.330  DAR 4 HH12 polymer 1 1 94  ? ? ? 
PRD_002383 H27 H27 H 0 0 N N N -30.708 0.414  13.153 -6.655 3.403  7.258  DAR 4 HH21 polymer 1 1 95  ? ? ? 
PRD_002383 H28 H28 H 0 0 N N N -29.172 1.134  12.804 -7.595 3.176  5.884  DAR 4 HH22 polymer 1 1 96  ? ? ? 
PRD_002383 H29 H29 H 0 1 N N N -23.137 -1.946 15.865 -3.477 -2.603 1.650  U2M 5 H    polymer 1 1 97  ? ? ? 
PRD_002383 H30 H30 H 0 1 N N N -23.647 -2.180 18.700 -2.580 -4.517 0.310  U2M 5 HA   polymer 1 1 98  ? ? ? 
PRD_002383 H31 H31 H 0 1 N N N -22.829 -3.973 17.121 -1.706 -2.199 -1.476 U2M 5 H6   polymer 1 1 99  ? ? ? 
PRD_002383 H32 H32 H 0 1 N N N -21.243 -3.132 17.067 -1.268 -3.904 -1.740 U2M 5 H7   polymer 1 1 100 ? ? ? 
PRD_002383 H33 H33 H 0 1 N N N -20.837 -3.500 19.379 -3.695 -4.481 -1.865 U2M 5 H8   polymer 1 1 101 ? ? ? 
PRD_002383 H34 H34 H 0 1 N N N -22.558 -3.897 19.706 -4.095 -2.757 -1.678 U2M 5 H9   polymer 1 1 102 ? ? ? 
PRD_002383 H35 H35 H 0 1 N N N -22.330 -5.989 18.421 -2.821 -2.237 -3.741 U2M 5 H10  polymer 1 1 103 ? ? ? 
PRD_002383 H36 H36 H 0 1 N N N -20.615 -5.590 18.063 -2.421 -3.961 -3.928 U2M 5 H11  polymer 1 1 104 ? ? ? 
PRD_002383 H37 H37 H 0 1 N N N -21.742 -5.918 20.893 -4.835 -4.505 -4.088 U2M 5 H12  polymer 1 1 105 ? ? ? 
PRD_002383 H38 H38 H 0 1 N N N -20.019 -5.748 20.417 -5.235 -2.780 -3.901 U2M 5 H13  polymer 1 1 106 ? ? ? 
PRD_002383 H39 H39 H 0 1 N N N -20.155 -7.876 19.159 -3.961 -2.261 -5.964 U2M 5 H14  polymer 1 1 107 ? ? ? 
PRD_002383 H40 H40 H 0 1 N N N -21.880 -8.046 19.631 -3.561 -3.985 -6.151 U2M 5 H15  polymer 1 1 108 ? ? ? 
PRD_002383 H41 H41 H 0 1 N N N -20.360 -9.687 21.177 -5.568 -3.340 -7.921 U2M 5 H16  polymer 1 1 109 ? ? ? 
PRD_002383 H42 H42 H 0 1 N N N -21.037 -0.294 16.772 0.247  -4.026 -0.718 PHE 6 H    polymer 1 1 110 ? ? ? 
PRD_002383 H43 H43 H 0 1 N N N -19.499 0.266  19.236 1.362  -2.966 1.842  PHE 6 HA   polymer 1 1 111 ? ? ? 
PRD_002383 H44 H44 H 0 1 N N N -20.068 1.917  16.726 2.203  -5.509 0.376  PHE 6 HB2  polymer 1 1 112 ? ? ? 
PRD_002383 H45 H45 H 0 1 N N N -18.806 2.273  17.954 3.085  -4.793 1.747  PHE 6 HB3  polymer 1 1 113 ? ? ? 
PRD_002383 H46 H46 H 0 1 N N N -18.228 -0.974 17.787 0.026  -6.533 0.698  PHE 6 HD1  polymer 1 1 114 ? ? ? 
PRD_002383 H47 H47 H 0 1 N N N -18.292 2.500  15.281 2.145  -4.829 3.983  PHE 6 HD2  polymer 1 1 115 ? ? ? 
PRD_002383 H48 H48 H 0 1 N N N -16.525 -1.969 16.271 -1.494 -7.669 2.267  PHE 6 HE1  polymer 1 1 116 ? ? ? 
PRD_002383 H49 H49 H 0 1 N N N -16.605 1.499  13.761 0.625  -5.964 5.552  PHE 6 HE2  polymer 1 1 117 ? ? ? 
PRD_002383 H50 H50 H 0 1 N N N -15.752 -0.731 14.325 -1.197 -7.380 4.695  PHE 6 HZ   polymer 1 1 118 ? ? ? 
PRD_002383 H51 H51 H 0 1 N N N -22.474 1.737  17.545 3.712  -2.162 1.602  DNE 7 H    polymer 1 1 119 ? ? ? 
PRD_002383 H52 H52 H 0 1 N N N -22.788 3.757  19.592 4.091  -1.510 -1.302 DNE 7 HA   polymer 1 1 120 ? ? ? 
PRD_002383 H53 H53 H 0 1 N N N -23.759 3.738  16.685 6.563  -1.518 -0.846 DNE 7 HB2  polymer 1 1 121 ? ? ? 
PRD_002383 H54 H54 H 0 1 N N N -24.520 2.763  17.988 6.225  -2.103 0.801  DNE 7 HB3  polymer 1 1 122 ? ? ? 
PRD_002383 H55 H55 H 0 1 N N N -24.980 4.845  19.262 5.099  -4.102 -0.140 DNE 7 HG2  polymer 1 1 123 ? ? ? 
PRD_002383 H56 H56 H 0 1 N N N -24.247 5.809  17.936 5.437  -3.517 -1.787 DNE 7 HG3  polymer 1 1 124 ? ? ? 
PRD_002383 H57 H57 H 0 1 N N N -25.960 5.109  16.384 7.870  -3.595 -1.315 DNE 7 HD2  polymer 1 1 125 ? ? ? 
PRD_002383 H58 H58 H 0 1 N N N -26.614 3.920  17.561 7.532  -4.179 0.332  DNE 7 HD3  polymer 1 1 126 ? ? ? 
PRD_002383 H59 H59 H 0 1 N N N -28.031 5.946  17.449 6.406  -6.178 -0.609 DNE 7 HE1  polymer 1 1 127 ? ? ? 
PRD_002383 H60 H60 H 0 1 N N N -27.272 5.775  19.069 6.744  -5.593 -2.256 DNE 7 HE2  polymer 1 1 128 ? ? ? 
PRD_002383 H61 H61 H 0 1 N N N -26.618 6.963  17.892 8.087  -6.061 -1.185 DNE 7 HE3  polymer 1 1 129 ? ? ? 
PRD_002383 H62 H62 H 0 1 N N N -21.103 3.545  16.315 4.826  0.727  -1.758 LYS 8 H    polymer 1 1 130 ? ? ? 
PRD_002383 H63 H63 H 0 1 N N N -20.318 6.399  16.421 4.528  2.397  0.701  LYS 8 HA   polymer 1 1 131 ? ? ? 
PRD_002383 H64 H64 H 0 1 N N N -18.768 5.063  17.946 6.613  2.720  -1.505 LYS 8 HB2  polymer 1 1 132 ? ? ? 
PRD_002383 H65 H65 H 0 1 N N N -18.291 4.104  16.504 6.319  3.905  -0.210 LYS 8 HB3  polymer 1 1 133 ? ? ? 
PRD_002383 H66 H66 H 0 1 N N N -17.473 6.144  15.399 6.850  2.180  1.490  LYS 8 HG2  polymer 1 1 134 ? ? ? 
PRD_002383 H67 H67 H 0 1 N N N -17.984 7.128  16.812 7.143  0.994  0.194  LYS 8 HG3  polymer 1 1 135 ? ? ? 
PRD_002383 H68 H68 H 0 1 N N N -16.200 6.473  18.087 8.960  2.424  -0.702 LYS 8 HD2  polymer 1 1 136 ? ? ? 
PRD_002383 H69 H69 H 0 1 N N N -16.167 4.818  17.389 8.667  3.609  0.593  LYS 8 HD3  polymer 1 1 137 ? ? ? 
PRD_002383 H70 H70 H 0 1 N N N -14.297 5.572  16.315 9.197  1.884  2.293  LYS 8 HE2  polymer 1 1 138 ? ? ? 
PRD_002383 H71 H71 H 0 1 N N N -15.479 6.328  15.192 9.491  0.698  0.998  LYS 8 HE3  polymer 1 1 139 ? ? ? 
PRD_002383 H72 H72 H 0 1 N N N -13.874 7.877  15.984 11.514 1.711  1.753  LYS 8 HZ1  polymer 1 1 140 ? ? ? 
PRD_002383 H73 H73 H 0 1 N N N -15.361 8.286  16.519 11.225 2.118  0.183  LYS 8 HZ2  polymer 1 1 141 ? ? ? 
PRD_002383 H74 H74 H 0 1 N N N -14.287 7.599  17.539 10.953 3.215  1.382  LYS 8 HZ3  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_002383 N1  C1  SING N N 1   
PRD_002383 N1  H1  SING N N 2   
PRD_002383 C1  C2  SING N N 3   
PRD_002383 C1  C3  SING N N 4   
PRD_002383 C1  H2  SING N N 5   
PRD_002383 C2  H3  SING N N 6   
PRD_002383 C2  H4  SING N N 7   
PRD_002383 C2  H5  SING N N 8   
PRD_002383 C3  O1  DOUB N N 9   
PRD_002383 N2  C4  SING N N 10  
PRD_002383 N2  H6  SING N N 11  
PRD_002383 C4  C5  SING N N 12  
PRD_002383 C4  C6  SING N N 13  
PRD_002383 C4  H7  SING N N 14  
PRD_002383 C5  O2  DOUB N N 15  
PRD_002383 C6  O3  SING N N 16  
PRD_002383 C6  H8  SING N N 17  
PRD_002383 C6  H9  SING N N 18  
PRD_002383 O3  H10 SING N N 19  
PRD_002383 N3  C7  SING N N 20  
PRD_002383 N3  H11 SING N N 21  
PRD_002383 C7  C8  SING N N 22  
PRD_002383 C7  C9  SING N N 23  
PRD_002383 C7  H12 SING N N 24  
PRD_002383 C8  O4  DOUB N N 25  
PRD_002383 C9  C10 SING N N 26  
PRD_002383 C9  H13 SING N N 27  
PRD_002383 C9  H14 SING N N 28  
PRD_002383 C10 O5  DOUB N N 29  
PRD_002383 C10 O6  SING N N 30  
PRD_002383 O6  H15 SING N N 31  
PRD_002383 N4  C11 SING N N 32  
PRD_002383 N4  H16 SING N N 33  
PRD_002383 C11 C12 SING N N 34  
PRD_002383 C11 C16 SING N N 35  
PRD_002383 C11 H17 SING N N 36  
PRD_002383 C12 C13 SING N N 37  
PRD_002383 C12 H18 SING N N 38  
PRD_002383 C12 H19 SING N N 39  
PRD_002383 C13 C14 SING N N 40  
PRD_002383 C13 H20 SING N N 41  
PRD_002383 C13 H21 SING N N 42  
PRD_002383 C14 N5  SING N N 43  
PRD_002383 C14 H22 SING N N 44  
PRD_002383 C14 H23 SING N N 45  
PRD_002383 N5  C15 SING N N 46  
PRD_002383 N5  H24 SING N N 47  
PRD_002383 C15 N6  SING N N 48  
PRD_002383 C15 N7  DOUB N N 49  
PRD_002383 N6  H25 SING N N 50  
PRD_002383 N6  H26 SING N N 51  
PRD_002383 N7  H27 SING N N 52  
PRD_002383 N7  H28 SING N N 53  
PRD_002383 C16 O7  DOUB N N 54  
PRD_002383 O8  C18 DOUB N N 55  
PRD_002383 C17 C18 SING N N 56  
PRD_002383 C17 N8  SING N N 57  
PRD_002383 C17 C19 SING N N 58  
PRD_002383 C20 C19 SING N N 59  
PRD_002383 C20 C21 SING N N 60  
PRD_002383 S1  C23 SING N N 61  
PRD_002383 C22 C23 SING N N 62  
PRD_002383 C22 C21 SING N N 63  
PRD_002383 N8  H29 SING N N 64  
PRD_002383 C17 H30 SING N N 65  
PRD_002383 C19 H31 SING N N 66  
PRD_002383 C19 H32 SING N N 67  
PRD_002383 C20 H33 SING N N 68  
PRD_002383 C20 H34 SING N N 69  
PRD_002383 C21 H35 SING N N 70  
PRD_002383 C21 H36 SING N N 71  
PRD_002383 C22 H37 SING N N 72  
PRD_002383 C22 H38 SING N N 73  
PRD_002383 C23 H39 SING N N 74  
PRD_002383 C23 H40 SING N N 75  
PRD_002383 S1  H41 SING N N 76  
PRD_002383 N9  C24 SING N N 77  
PRD_002383 N9  H42 SING N N 78  
PRD_002383 C24 C25 SING N N 79  
PRD_002383 C24 C26 SING N N 80  
PRD_002383 C24 H43 SING N N 81  
PRD_002383 C25 O9  DOUB N N 82  
PRD_002383 C26 C27 SING N N 83  
PRD_002383 C26 H44 SING N N 84  
PRD_002383 C26 H45 SING N N 85  
PRD_002383 C27 C28 DOUB Y N 86  
PRD_002383 C27 C29 SING Y N 87  
PRD_002383 C28 C30 SING Y N 88  
PRD_002383 C28 H46 SING N N 89  
PRD_002383 C29 C31 DOUB Y N 90  
PRD_002383 C29 H47 SING N N 91  
PRD_002383 C30 C32 DOUB Y N 92  
PRD_002383 C30 H48 SING N N 93  
PRD_002383 C31 C32 SING Y N 94  
PRD_002383 C31 H49 SING N N 95  
PRD_002383 C32 H50 SING N N 96  
PRD_002383 N10 C33 SING N N 97  
PRD_002383 N10 H51 SING N N 98  
PRD_002383 C33 C34 SING N N 99  
PRD_002383 C33 C35 SING N N 100 
PRD_002383 C33 H52 SING N N 101 
PRD_002383 C34 O10 DOUB N N 102 
PRD_002383 C35 C36 SING N N 103 
PRD_002383 C35 H53 SING N N 104 
PRD_002383 C35 H54 SING N N 105 
PRD_002383 C36 C37 SING N N 106 
PRD_002383 C36 H55 SING N N 107 
PRD_002383 C36 H56 SING N N 108 
PRD_002383 C37 C38 SING N N 109 
PRD_002383 C37 H57 SING N N 110 
PRD_002383 C37 H58 SING N N 111 
PRD_002383 C38 H59 SING N N 112 
PRD_002383 C38 H60 SING N N 113 
PRD_002383 C38 H61 SING N N 114 
PRD_002383 N11 C39 SING N N 115 
PRD_002383 N11 H62 SING N N 116 
PRD_002383 C39 C40 SING N N 117 
PRD_002383 C39 C41 SING N N 118 
PRD_002383 C39 H63 SING N N 119 
PRD_002383 C40 O11 DOUB N N 120 
PRD_002383 C41 C42 SING N N 121 
PRD_002383 C41 H64 SING N N 122 
PRD_002383 C41 H65 SING N N 123 
PRD_002383 C42 C43 SING N N 124 
PRD_002383 C42 H66 SING N N 125 
PRD_002383 C42 H67 SING N N 126 
PRD_002383 C43 C44 SING N N 127 
PRD_002383 C43 H68 SING N N 128 
PRD_002383 C43 H69 SING N N 129 
PRD_002383 C44 N12 SING N N 130 
PRD_002383 C44 H70 SING N N 131 
PRD_002383 C44 H71 SING N N 132 
PRD_002383 N12 H72 SING N N 133 
PRD_002383 N12 H73 SING N N 134 
PRD_002383 N12 H74 SING N N 135 
PRD_002383 N1  C40 SING N N 136 
PRD_002383 C3  N2  SING N N 137 
PRD_002383 C5  N3  SING N N 138 
PRD_002383 C8  N4  SING N N 139 
PRD_002383 C16 N8  SING N N 140 
PRD_002383 C18 N9  SING N N 141 
PRD_002383 C25 N10 SING N N 142 
PRD_002383 C34 N11 SING N N 143 
# 
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_002383 InChI            InChI                1.06  "InChI=1S/C44H72N12O11S/c1-3-4-16-28-38(62)50-29(18-10-11-20-45)37(61)49-26(2)36(60)56-34(25-57)43(67)55-33(24-35(58)59)42(66)53-31(19-13-21-48-44(46)47)39(63)51-30(17-9-6-12-22-68)40(64)54-32(41(65)52-28)23-27-14-7-5-8-15-27/h5,7-8,14-15,26,28-34,57,68H,3-4,6,9-13,16-25,45H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,65)(H,53,66)(H,54,64)(H,55,67)(H,56,60)(H,58,59)(H4,46,47,48)/p+2/t26-,28-,29+,30+,31-,32+,33+,34-/m1/s1" 
PRD_002383 InChIKey         InChI                1.06  CSDTVUDDUQZJDB-PQKHAHNUSA-P                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_002383 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCS)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC1=O"                                                                                                                                                                                                                                                                     
PRD_002383 SMILES           CACTVS               3.385 "CCCC[CH]1NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCCCS)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(O)=O)NC(=O)[CH](CO)NC(=O)[CH](C)NC(=O)[CH](CCCC[NH3+])NC1=O"                                                                                                                                                                                                                                                                                
PRD_002383 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccccc2)CCCCCS)CCCNC(=[NH2+])N)CC(=O)O)CO)C)CCCC[NH3+]"                                                                                                                                                                                                                                                                  
PRD_002383 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2ccccc2)CCCCCS)CCCNC(=[NH2+])N)CC(=O)O)CO)C)CCCC[NH3+]"                                                                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002383 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[[3-[(2~{R},5~{S},8~{S},11~{R},14~{S},17~{R},20~{R},23~{S})-14-(4-azaniumylbutyl)-11-butyl-20-(hydroxymethyl)-23-(2-hydroxy-2-oxoethyl)-17-methyl-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-8-(phenylmethyl)-5-(5-sulfanylpentyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propylamino]-azanyl-methylidene]azanium" 
# 
