data_PRDCC_002397
# 
_chem_comp.id                                    PRD_002397 
_chem_comp.name                                  ? 
_chem_comp.formula                               "C41 H72 N14 O10 S" 
_chem_comp.formula_weight                        953.163 
_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_002397 N1  N1  N 0 1 N N N -18.376 -46.045 35.357 3.293  1.122  0.480  DAR 1 N    polymer 1 1 1   ? ? ? 
PRD_002397 C1  C1  C 0 1 N N R -17.126 -46.267 34.638 2.877  1.905  -0.703 DAR 1 CA   polymer 1 1 2   ? ? ? 
PRD_002397 C2  C2  C 0 1 N N N -16.020 -45.362 35.199 4.062  2.720  -1.225 DAR 1 CB   polymer 1 1 3   ? ? ? 
PRD_002397 C3  C3  C 0 1 N N N ?       ?       ?      5.149  1.770  -1.733 DAR 1 CG   polymer 1 1 4   ? ? ? 
PRD_002397 C4  C4  C 0 1 N N N ?       ?       ?      6.335  2.584  -2.254 DAR 1 CD   polymer 1 1 5   ? ? ? 
PRD_002397 N2  N2  N 0 1 N N N ?       ?       ?      7.376  1.675  -2.740 DAR 1 NE   polymer 1 1 6   ? ? ? 
PRD_002397 C5  C5  C 0 1 N N N ?       ?       ?      8.538  2.179  -3.257 DAR 1 CZ   polymer 1 1 7   ? ? ? 
PRD_002397 N3  N3  N 0 1 N N N ?       ?       ?      8.723  3.497  -3.317 DAR 1 NH1  polymer 1 1 8   ? ? ? 
PRD_002397 N4  N4  N 1 1 N N N ?       ?       ?      9.484  1.353  -3.699 DAR 1 NH2  polymer 1 1 9   ? ? ? 
PRD_002397 C6  C6  C 0 1 N N N -17.302 -46.045 33.131 1.764  2.836  -0.291 DAR 1 C    polymer 1 1 10  ? ? ? 
PRD_002397 O1  O1  O 0 1 N N N -16.474 -46.483 32.338 1.486  2.984  0.880  DAR 1 O    polymer 1 1 11  ? ? ? 
PRD_002397 N5  N5  N 0 1 N N N -18.383 -45.364 32.729 1.078  3.505  -1.256 DAR 2 N    polymer 1 1 12  ? ? ? 
PRD_002397 C7  C7  C 0 1 N N R -18.622 -45.005 31.336 -0.021 4.378  -0.795 DAR 2 CA   polymer 1 1 13  ? ? ? 
PRD_002397 C8  C8  C 0 1 N N N -19.898 -44.170 31.231 -0.191 4.230  0.718  DAR 2 CB   polymer 1 1 14  ? ? ? 
PRD_002397 C9  C9  C 0 1 N N N -20.191 -43.657 29.835 -1.326 5.139  1.196  DAR 2 CG   polymer 1 1 15  ? ? ? 
PRD_002397 C10 C10 C 0 1 N N N -21.563 -43.036 29.708 -1.428 5.069  2.720  DAR 2 CD   polymer 1 1 16  ? ? ? 
PRD_002397 N6  N6  N 0 1 N N N -21.548 -41.628 30.089 -2.514 5.939  3.177  DAR 2 NE   polymer 1 1 17  ? ? ? 
PRD_002397 C11 C11 C 0 1 N N N -22.441 -41.042 30.895 -2.795 6.039  4.512  DAR 2 CZ   polymer 1 1 18  ? ? ? 
PRD_002397 N7  N7  N 0 1 N N N -23.460 -41.734 31.387 -2.081 5.345  5.397  DAR 2 NH1  polymer 1 1 19  ? ? ? 
PRD_002397 N8  N8  N 1 1 N N N -22.284 -39.773 31.227 -3.783 6.831  4.928  DAR 2 NH2  polymer 1 1 20  ? ? ? 
PRD_002397 C12 C12 C 0 1 N N N -18.731 -46.245 30.442 -1.290 3.976  -1.484 DAR 2 C    polymer 1 1 21  ? ? ? 
PRD_002397 O2  O2  O 0 1 N N N -18.332 -46.190 29.273 -1.379 4.109  -2.686 DAR 2 O    polymer 1 1 22  ? ? ? 
PRD_002397 N9  N9  N 0 1 N N N -19.309 -47.339 30.977 -2.347 3.465  -0.792 LEU 3 N    polymer 1 1 23  ? ? ? 
PRD_002397 C13 C13 C 0 1 N N S -19.396 -48.602 30.261 -3.490 3.062  -1.641 LEU 3 CA   polymer 1 1 24  ? ? ? 
PRD_002397 C14 C14 C 0 1 N N N -20.656 -48.608 29.394 -4.307 2.028  -0.928 LEU 3 C    polymer 1 1 25  ? ? ? 
PRD_002397 O3  O3  O 0 1 N N N -21.607 -49.368 29.621 -4.902 2.334  0.084  LEU 3 O    polymer 1 1 26  ? ? ? 
PRD_002397 C15 C15 C 0 1 N N N -19.392 -49.759 31.271 -2.966 2.480  -2.956 LEU 3 CB   polymer 1 1 27  ? ? ? 
PRD_002397 C16 C16 C 0 1 N N N -18.146 -49.840 32.154 -4.105 2.420  -3.976 LEU 3 CG   polymer 1 1 28  ? ? ? 
PRD_002397 C17 C17 C 0 1 N N N -18.233 -50.980 33.164 -3.553 1.971  -5.331 LEU 3 CD1  polymer 1 1 29  ? ? ? 
PRD_002397 C18 C18 C 0 1 N N N -16.894 -49.938 31.299 -5.164 1.423  -3.501 LEU 3 CD2  polymer 1 1 30  ? ? ? 
PRD_002397 N10 N10 N 0 1 N N N -20.615 -47.755 28.360 -4.396 0.754  -1.392 DCY 4 N    polymer 1 1 31  ? ? ? 
PRD_002397 C19 C19 C 0 1 N N S -21.725 -47.557 27.453 -5.328 -0.121 -0.659 DCY 4 CA   polymer 1 1 32  ? ? ? 
PRD_002397 C20 C20 C 0 1 N N N -23.019 -47.284 28.212 -4.620 -1.383 -0.246 DCY 4 C    polymer 1 1 33  ? ? ? 
PRD_002397 O4  O4  O 0 1 N N N -23.121 -46.270 28.918 -3.440 -1.361 0.035  DCY 4 O    polymer 1 1 34  ? ? ? 
PRD_002397 C21 C21 C 0 1 N N N -21.462 -46.379 26.528 -5.837 0.608  0.587  DCY 4 CB   polymer 1 1 35  ? ? ? 
PRD_002397 S1  S1  S 0 1 N N N -22.852 -46.029 25.415 -6.900 -0.506 1.546  DCY 4 SG   polymer 1 1 36  ? ? ? 
PRD_002397 N11 N11 N 0 1 N N N -24.043 -48.160 28.078 -5.313 -2.542 -0.191 PRO 5 N    polymer 1 1 37  ? ? ? 
PRD_002397 C22 C22 C 0 1 N N S -25.353 -47.893 28.669 -4.826 -3.796 0.376  PRO 5 CA   polymer 1 1 38  ? ? ? 
PRD_002397 C23 C23 C 0 1 N N N -25.371 -48.021 30.198 -3.469 -4.148 -0.177 PRO 5 C    polymer 1 1 39  ? ? ? 
PRD_002397 O5  O5  O 0 1 N N N -26.348 -47.574 30.794 -3.331 -4.373 -1.361 PRO 5 O    polymer 1 1 40  ? ? ? 
PRD_002397 C24 C24 C 0 1 N N N -26.275 -48.942 28.028 -5.830 -4.898 0.025  PRO 5 CB   polymer 1 1 41  ? ? ? 
PRD_002397 C25 C25 C 0 1 N N N -25.346 -50.072 27.671 -6.883 -4.240 -0.881 PRO 5 CG   polymer 1 1 42  ? ? ? 
PRD_002397 C26 C26 C 0 1 N N N -23.996 -49.448 27.374 -6.674 -2.729 -0.694 PRO 5 CD   polymer 1 1 43  ? ? ? 
PRD_002397 N12 N12 N 0 1 N N N -24.318 -48.590 30.794 -2.397 -4.211 0.663  VAL 6 N    polymer 1 1 44  ? ? ? 
PRD_002397 C27 C27 C 0 1 N N S -24.117 -48.591 32.272 -1.143 -4.744 0.092  VAL 6 CA   polymer 1 1 45  ? ? ? 
PRD_002397 C28 C28 C 0 1 N N N -23.288 -47.368 32.646 0.037  -4.247 0.888  VAL 6 C    polymer 1 1 46  ? ? ? 
PRD_002397 O6  O6  O 0 1 N N N -22.140 -47.255 32.228 -0.071 -3.257 1.580  VAL 6 O    polymer 1 1 47  ? ? ? 
PRD_002397 C29 C29 C 0 1 N N N -23.478 -49.907 32.738 -1.008 -4.279 -1.360 VAL 6 CB   polymer 1 1 48  ? ? ? 
PRD_002397 C30 C30 C 0 1 N N N -22.989 -49.860 34.179 -1.192 -2.762 -1.428 VAL 6 CG1  polymer 1 1 49  ? ? ? 
PRD_002397 C31 C31 C 0 1 N N N -24.447 -51.063 32.516 0.381  -4.648 -1.886 VAL 6 CG2  polymer 1 1 50  ? ? ? 
PRD_002397 N13 N13 N 0 1 N N N -23.833 -46.416 33.440 1.214  -4.907 0.831  PRO 7 N    polymer 1 1 51  ? ? ? 
PRD_002397 C32 C32 C 0 1 N N S -23.127 -45.159 33.701 2.466  -4.522 1.484  PRO 7 CA   polymer 1 1 52  ? ? ? 
PRD_002397 C33 C33 C 0 1 N N N -21.837 -45.338 34.522 2.644  -3.026 1.491  PRO 7 C    polymer 1 1 53  ? ? ? 
PRD_002397 O7  O7  O 0 1 N N N -20.921 -44.577 34.290 1.732  -2.311 1.848  PRO 7 O    polymer 1 1 54  ? ? ? 
PRD_002397 C34 C34 C 0 1 N N N -24.167 -44.265 34.404 3.616  -5.176 0.692  PRO 7 CB   polymer 1 1 55  ? ? ? 
PRD_002397 C35 C35 C 0 1 N N N -25.262 -45.192 34.846 2.964  -6.355 -0.055 PRO 7 CG   polymer 1 1 56  ? ? ? 
PRD_002397 C36 C36 C 0 1 N N N -25.160 -46.488 34.064 1.450  -6.142 0.070  PRO 7 CD   polymer 1 1 57  ? ? ? 
PRD_002397 N14 N14 N 0 1 N N N -21.765 -46.336 35.407 3.826  -2.472 1.097  GLU 8 N    polymer 1 1 58  ? ? ? 
PRD_002397 C37 C37 C 0 1 N N S -20.567 -46.651 36.237 4.038  -1.045 1.398  GLU 8 CA   polymer 1 1 59  ? ? ? 
PRD_002397 C38 C38 C 0 1 N N N -19.374 -46.941 35.325 3.555  -0.203 0.248  GLU 8 C    polymer 1 1 60  ? ? ? 
PRD_002397 O8  O8  O 0 1 N N N -19.374 -47.932 34.580 3.399  -0.684 -0.855 GLU 8 O    polymer 1 1 61  ? ? ? 
PRD_002397 C39 C39 C 0 1 N N N -20.829 -47.860 37.142 5.529  -0.788 1.621  GLU 8 CB   polymer 1 1 62  ? ? ? 
PRD_002397 C40 C40 C 0 1 N N N -22.009 -47.678 38.091 5.995  -1.540 2.870  GLU 8 CG   polymer 1 1 63  ? ? ? 
PRD_002397 C41 C41 C 0 1 N N N -23.356 -48.078 37.498 7.465  -1.286 3.089  GLU 8 CD   polymer 1 1 64  ? ? ? 
PRD_002397 O9  O9  O 0 1 N N N -23.955 -47.262 36.766 8.076  -0.577 2.326  GLU 8 OE1  polymer 1 1 65  ? ? ? 
PRD_002397 O10 O10 O 0 1 N N N -23.805 -49.224 37.748 8.094  -1.848 4.133  GLU 8 OE2  polymer 1 1 66  ? ? ? 
PRD_002397 H1  H1  H 0 1 N N N -18.492 -45.205 35.886 3.378  1.519  1.361  DAR 1 H    polymer 1 1 67  ? ? ? 
PRD_002397 H2  H2  H 0 1 N N N -16.813 -47.311 34.789 2.523  1.232  -1.484 DAR 1 HA   polymer 1 1 68  ? ? ? 
PRD_002397 H3  H3  H 0 1 N N N -16.374 -44.944 36.153 3.731  3.362  -2.040 DAR 1 HB2  polymer 1 1 69  ? ? ? 
PRD_002397 H4  H4  H 0 1 N N N -15.130 -45.984 35.379 4.464  3.333  -0.419 DAR 1 HB3  polymer 1 1 70  ? ? ? 
PRD_002397 H5  H5  H 0 1 N N N ?       ?       ?      5.480  1.127  -0.917 DAR 1 HG2  polymer 1 1 71  ? ? ? 
PRD_002397 H6  H6  H 0 1 N N N ?       ?       ?      4.747  1.156  -2.539 DAR 1 HG3  polymer 1 1 72  ? ? ? 
PRD_002397 H7  H7  H 0 1 N N N ?       ?       ?      6.004  3.227  -3.070 DAR 1 HD2  polymer 1 1 73  ? ? ? 
PRD_002397 H8  H8  H 0 1 N N N ?       ?       ?      6.737  3.198  -1.448 DAR 1 HD3  polymer 1 1 74  ? ? ? 
PRD_002397 H9  H9  H 0 1 N N N ?       ?       ?      7.241  0.716  -2.697 DAR 1 HE   polymer 1 1 75  ? ? ? 
PRD_002397 H10 H10 H 0 0 N N N ?       ?       ?      8.034  4.099  -2.995 DAR 1 HH11 polymer 1 1 76  ? ? ? 
PRD_002397 H11 H11 H 0 0 N N N ?       ?       ?      9.547  3.855  -3.683 DAR 1 HH12 polymer 1 1 77  ? ? ? 
PRD_002397 H12 H12 H 0 0 N N N ?       ?       ?      10.308 1.710  -4.065 DAR 1 HH21 polymer 1 1 78  ? ? ? 
PRD_002397 H13 H13 H 0 0 N N N ?       ?       ?      9.349  0.393  -3.655 DAR 1 HH22 polymer 1 1 79  ? ? ? 
PRD_002397 H14 H14 H 0 1 N N N -19.057 -45.089 33.415 1.299  3.414  -2.196 DAR 2 H    polymer 1 1 80  ? ? ? 
PRD_002397 H15 H15 H 0 1 N N N -17.782 -44.395 30.973 0.212  5.416  -1.035 DAR 2 HA   polymer 1 1 81  ? ? ? 
PRD_002397 H16 H16 H 0 1 N N N -20.745 -44.792 31.555 -0.431 3.194  0.957  DAR 2 HB2  polymer 1 1 82  ? ? ? 
PRD_002397 H17 H17 H 0 1 N N N -19.801 -43.305 31.903 0.735  4.513  1.218  DAR 2 HB3  polymer 1 1 83  ? ? ? 
PRD_002397 H18 H18 H 0 1 N N N -19.438 -42.898 29.575 -1.120 6.166  0.892  DAR 2 HG2  polymer 1 1 84  ? ? ? 
PRD_002397 H19 H19 H 0 1 N N N -20.121 -44.499 29.131 -2.266 4.810  0.752  DAR 2 HG3  polymer 1 1 85  ? ? ? 
PRD_002397 H20 H20 H 0 1 N N N -21.899 -43.121 28.664 -1.633 4.042  3.024  DAR 2 HD2  polymer 1 1 86  ? ? ? 
PRD_002397 H21 H21 H 0 1 N N N -22.262 -43.576 30.363 -0.488 5.398  3.164  DAR 2 HD3  polymer 1 1 87  ? ? ? 
PRD_002397 H22 H22 H 0 1 N N N -20.815 -41.057 29.720 -3.034 6.445  2.533  DAR 2 HE   polymer 1 1 88  ? ? ? 
PRD_002397 H23 H23 H 0 0 N N N -24.109 -41.295 32.009 -1.362 4.769  5.094  DAR 2 HH11 polymer 1 1 89  ? ? ? 
PRD_002397 H24 H24 H 0 0 N N N -23.580 -42.695 31.136 -2.281 5.416  6.344  DAR 2 HH12 polymer 1 1 90  ? ? ? 
PRD_002397 H25 H25 H 0 0 N N N -22.933 -39.335 31.849 -4.303 7.336  4.284  DAR 2 HH21 polymer 1 1 91  ? ? ? 
PRD_002397 H26 H26 H 0 0 N N N -21.516 -39.251 30.857 -3.982 6.902  5.874  DAR 2 HH22 polymer 1 1 92  ? ? ? 
PRD_002397 H27 H27 H 0 1 N N N -19.692 -47.280 31.899 -2.350 3.374  0.174  LEU 3 H    polymer 1 1 93  ? ? ? 
PRD_002397 H28 H28 H 0 1 N N N -18.521 -48.712 29.604 -4.110 3.933  -1.852 LEU 3 HA   polymer 1 1 94  ? ? ? 
PRD_002397 H29 H29 H 0 1 N N N -20.268 -49.643 31.926 -2.166 3.112  -3.341 LEU 3 HB2  polymer 1 1 95  ? ? ? 
PRD_002397 H30 H30 H 0 1 N N N -19.475 -50.702 30.711 -2.582 1.475  -2.781 LEU 3 HB3  polymer 1 1 96  ? ? ? 
PRD_002397 H31 H31 H 0 1 N N N -18.085 -48.900 32.723 -4.555 3.408  -4.077 LEU 3 HG   polymer 1 1 97  ? ? ? 
PRD_002397 H32 H32 H 0 0 N N N -17.319 -51.000 33.775 -3.103 0.983  -5.230 LEU 3 HD11 polymer 1 1 98  ? ? ? 
PRD_002397 H33 H33 H 0 0 N N N -19.106 -50.827 33.816 -4.364 1.928  -6.058 LEU 3 HD12 polymer 1 1 99  ? ? ? 
PRD_002397 H34 H34 H 0 0 N N N -18.338 -51.936 32.630 -2.798 2.681  -5.669 LEU 3 HD13 polymer 1 1 100 ? ? ? 
PRD_002397 H35 H35 H 0 0 N N N -16.009 -49.995 31.949 -4.713 0.436  -3.397 LEU 3 HD21 polymer 1 1 101 ? ? ? 
PRD_002397 H36 H36 H 0 0 N N N -16.948 -50.841 30.673 -5.560 1.745  -2.538 LEU 3 HD22 polymer 1 1 102 ? ? ? 
PRD_002397 H37 H37 H 0 0 N N N -16.819 -49.049 30.656 -5.973 1.378  -4.230 LEU 3 HD23 polymer 1 1 103 ? ? ? 
PRD_002397 H38 H38 H 0 1 N N N -19.777 -47.231 28.208 -3.881 0.442  -2.153 DCY 4 H    polymer 1 1 104 ? ? ? 
PRD_002397 H39 H39 H 0 1 N N N -21.864 -48.459 26.840 -6.172 -0.372 -1.302 DCY 4 HA   polymer 1 1 105 ? ? ? 
PRD_002397 H40 H40 H 0 1 N N N -21.271 -45.487 27.142 -4.990 0.918  1.198  DCY 4 HB2  polymer 1 1 106 ? ? ? 
PRD_002397 H41 H41 H 0 1 N N N -20.573 -46.602 25.920 -6.409 1.485  0.286  DCY 4 HB3  polymer 1 1 107 ? ? ? 
PRD_002397 H42 H42 H 0 1 N N N -22.408 -45.011 24.740 -7.268 0.255  2.593  DCY 4 HG   polymer 1 1 108 ? ? ? 
PRD_002397 H43 H43 H 0 1 N N N -25.699 -46.888 28.386 -4.760 -3.695 1.465  PRO 5 HA   polymer 1 1 109 ? ? ? 
PRD_002397 H44 H44 H 0 1 N N N -27.042 -49.277 28.742 -5.329 -5.707 -0.508 PRO 5 HB2  polymer 1 1 110 ? ? ? 
PRD_002397 H45 H45 H 0 1 N N N -26.762 -48.537 27.129 -6.300 -5.280 0.931  PRO 5 HB3  polymer 1 1 111 ? ? ? 
PRD_002397 H46 H46 H 0 1 N N N -25.262 -50.774 28.513 -6.717 -4.520 -1.921 PRO 5 HG2  polymer 1 1 112 ? ? ? 
PRD_002397 H47 H47 H 0 1 N N N -25.721 -50.605 26.785 -7.887 -4.526 -0.567 PRO 5 HG3  polymer 1 1 113 ? ? ? 
PRD_002397 H48 H48 H 0 1 N N N -23.863 -49.299 26.292 -7.393 -2.342 0.028  PRO 5 HD2  polymer 1 1 114 ? ? ? 
PRD_002397 H49 H49 H 0 1 N N N -23.180 -50.076 27.761 -6.791 -2.217 -1.649 PRO 5 HD3  polymer 1 1 115 ? ? ? 
PRD_002397 H50 H50 H 0 1 N N N -23.631 -49.037 30.221 -2.454 -3.921 1.587  VAL 6 H    polymer 1 1 116 ? ? ? 
PRD_002397 H51 H51 H 0 1 N N N -25.099 -48.500 32.758 -1.166 -5.833 0.121  VAL 6 HA   polymer 1 1 117 ? ? ? 
PRD_002397 H52 H52 H 0 1 N N N -22.601 -50.087 32.099 -1.769 -4.766 -1.969 VAL 6 HB   polymer 1 1 118 ? ? ? 
PRD_002397 H53 H53 H 0 0 N N N -22.544 -50.830 34.448 -0.378 -2.272 -0.894 VAL 6 HG11 polymer 1 1 119 ? ? ? 
PRD_002397 H54 H54 H 0 0 N N N -22.233 -49.068 34.284 -1.187 -2.442 -2.470 VAL 6 HG12 polymer 1 1 120 ? ? ? 
PRD_002397 H55 H55 H 0 0 N N N -23.837 -49.648 34.847 -2.143 -2.490 -0.970 VAL 6 HG13 polymer 1 1 121 ? ? ? 
PRD_002397 H56 H56 H 0 0 N N N -23.982 -52.002 32.852 1.121  -4.487 -1.103 VAL 6 HG21 polymer 1 1 122 ? ? ? 
PRD_002397 H57 H57 H 0 0 N N N -25.368 -50.884 33.090 0.389  -5.697 -2.184 VAL 6 HG22 polymer 1 1 123 ? ? ? 
PRD_002397 H58 H58 H 0 0 N N N -24.690 -51.137 31.446 0.620  -4.025 -2.748 VAL 6 HG23 polymer 1 1 124 ? ? ? 
PRD_002397 H59 H59 H 0 1 N N N -22.862 -44.688 32.743 2.471  -4.883 2.508  PRO 7 HA   polymer 1 1 125 ? ? ? 
PRD_002397 H60 H60 H 0 1 N N N -23.716 -43.761 35.272 4.040  -4.465 -0.018 PRO 7 HB2  polymer 1 1 126 ? ? ? 
PRD_002397 H61 H61 H 0 1 N N N -24.560 -43.511 33.706 4.387  -5.538 1.372  PRO 7 HB3  polymer 1 1 127 ? ? ? 
PRD_002397 H62 H62 H 0 1 N N N -25.156 -45.401 35.921 3.259  -6.345 -1.104 PRO 7 HG2  polymer 1 1 128 ? ? ? 
PRD_002397 H63 H63 H 0 1 N N N -26.239 -44.724 34.658 3.250  -7.299 0.409  PRO 7 HG3  polymer 1 1 129 ? ? ? 
PRD_002397 H64 H64 H 0 1 N N N -25.950 -46.548 33.300 1.002  -6.986 0.594  PRO 7 HD2  polymer 1 1 130 ? ? ? 
PRD_002397 H65 H65 H 0 1 N N N -25.231 -47.357 34.735 1.008  -6.051 -0.922 PRO 7 HD3  polymer 1 1 131 ? ? ? 
PRD_002397 H66 H66 H 0 1 N N N -22.573 -46.914 35.521 4.501  -2.996 0.637  GLU 8 H    polymer 1 1 132 ? ? ? 
PRD_002397 H67 H67 H 0 1 N N N -20.326 -45.784 36.869 3.487  -0.780 2.300  GLU 8 HA   polymer 1 1 133 ? ? ? 
PRD_002397 H68 H68 H 0 1 N N N -21.029 -48.733 36.504 6.092  -1.138 0.755  GLU 8 HB2  polymer 1 1 134 ? ? ? 
PRD_002397 H69 H69 H 0 1 N N N -19.926 -48.045 37.743 5.698  0.280  1.756  GLU 8 HB3  polymer 1 1 135 ? ? ? 
PRD_002397 H70 H70 H 0 1 N N N -21.830 -48.292 38.986 5.433  -1.190 3.735  GLU 8 HG2  polymer 1 1 136 ? ? ? 
PRD_002397 H71 H71 H 0 1 N N N -22.060 -46.617 38.379 5.827  -2.608 2.734  GLU 8 HG3  polymer 1 1 137 ? ? ? 
PRD_002397 H72 H72 H 0 1 N N N -24.635 -49.344 37.302 9.036  -1.657 4.233  GLU 8 HE2  polymer 1 1 138 ? ? ? 
# 
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_002397 N1  C1  SING N N 1   
PRD_002397 N1  H1  SING N N 2   
PRD_002397 C1  C2  SING N N 3   
PRD_002397 C1  C6  SING N N 4   
PRD_002397 C1  H2  SING N N 5   
PRD_002397 C2  C3  SING N N 6   
PRD_002397 C2  H3  SING N N 7   
PRD_002397 C2  H4  SING N N 8   
PRD_002397 C3  C4  SING N N 9   
PRD_002397 C3  H5  SING N N 10  
PRD_002397 C3  H6  SING N N 11  
PRD_002397 C4  N2  SING N N 12  
PRD_002397 C4  H7  SING N N 13  
PRD_002397 C4  H8  SING N N 14  
PRD_002397 N2  C5  SING N N 15  
PRD_002397 N2  H9  SING N N 16  
PRD_002397 C5  N3  SING N N 17  
PRD_002397 C5  N4  DOUB N N 18  
PRD_002397 N3  H10 SING N N 19  
PRD_002397 N3  H11 SING N N 20  
PRD_002397 N4  H12 SING N N 21  
PRD_002397 N4  H13 SING N N 22  
PRD_002397 C6  O1  DOUB N N 23  
PRD_002397 N5  C7  SING N N 24  
PRD_002397 N5  H14 SING N N 25  
PRD_002397 C7  C8  SING N N 26  
PRD_002397 C7  C12 SING N N 27  
PRD_002397 C7  H15 SING N N 28  
PRD_002397 C8  C9  SING N N 29  
PRD_002397 C8  H16 SING N N 30  
PRD_002397 C8  H17 SING N N 31  
PRD_002397 C9  C10 SING N N 32  
PRD_002397 C9  H18 SING N N 33  
PRD_002397 C9  H19 SING N N 34  
PRD_002397 C10 N6  SING N N 35  
PRD_002397 C10 H20 SING N N 36  
PRD_002397 C10 H21 SING N N 37  
PRD_002397 N6  C11 SING N N 38  
PRD_002397 N6  H22 SING N N 39  
PRD_002397 C11 N7  SING N N 40  
PRD_002397 C11 N8  DOUB N N 41  
PRD_002397 N7  H23 SING N N 42  
PRD_002397 N7  H24 SING N N 43  
PRD_002397 N8  H25 SING N N 44  
PRD_002397 N8  H26 SING N N 45  
PRD_002397 C12 O2  DOUB N N 46  
PRD_002397 N9  C13 SING N N 47  
PRD_002397 N9  H27 SING N N 48  
PRD_002397 C13 C14 SING N N 49  
PRD_002397 C13 C15 SING N N 50  
PRD_002397 C13 H28 SING N N 51  
PRD_002397 C14 O3  DOUB N N 52  
PRD_002397 C15 C16 SING N N 53  
PRD_002397 C15 H29 SING N N 54  
PRD_002397 C15 H30 SING N N 55  
PRD_002397 C16 C17 SING N N 56  
PRD_002397 C16 C18 SING N N 57  
PRD_002397 C16 H31 SING N N 58  
PRD_002397 C17 H32 SING N N 59  
PRD_002397 C17 H33 SING N N 60  
PRD_002397 C17 H34 SING N N 61  
PRD_002397 C18 H35 SING N N 62  
PRD_002397 C18 H36 SING N N 63  
PRD_002397 C18 H37 SING N N 64  
PRD_002397 N10 C19 SING N N 65  
PRD_002397 N10 H38 SING N N 66  
PRD_002397 C19 C20 SING N N 67  
PRD_002397 C19 C21 SING N N 68  
PRD_002397 C19 H39 SING N N 69  
PRD_002397 C20 O4  DOUB N N 70  
PRD_002397 C21 S1  SING N N 71  
PRD_002397 C21 H40 SING N N 72  
PRD_002397 C21 H41 SING N N 73  
PRD_002397 S1  H42 SING N N 74  
PRD_002397 N11 C22 SING N N 75  
PRD_002397 N11 C26 SING N N 76  
PRD_002397 C22 C23 SING N N 77  
PRD_002397 C22 C24 SING N N 78  
PRD_002397 C22 H43 SING N N 79  
PRD_002397 C23 O5  DOUB N N 80  
PRD_002397 C24 C25 SING N N 81  
PRD_002397 C24 H44 SING N N 82  
PRD_002397 C24 H45 SING N N 83  
PRD_002397 C25 C26 SING N N 84  
PRD_002397 C25 H46 SING N N 85  
PRD_002397 C25 H47 SING N N 86  
PRD_002397 C26 H48 SING N N 87  
PRD_002397 C26 H49 SING N N 88  
PRD_002397 N12 C27 SING N N 89  
PRD_002397 N12 H50 SING N N 90  
PRD_002397 C27 C28 SING N N 91  
PRD_002397 C27 C29 SING N N 92  
PRD_002397 C27 H51 SING N N 93  
PRD_002397 C28 O6  DOUB N N 94  
PRD_002397 C29 C30 SING N N 95  
PRD_002397 C29 C31 SING N N 96  
PRD_002397 C29 H52 SING N N 97  
PRD_002397 C30 H53 SING N N 98  
PRD_002397 C30 H54 SING N N 99  
PRD_002397 C30 H55 SING N N 100 
PRD_002397 C31 H56 SING N N 101 
PRD_002397 C31 H57 SING N N 102 
PRD_002397 C31 H58 SING N N 103 
PRD_002397 N13 C32 SING N N 104 
PRD_002397 N13 C36 SING N N 105 
PRD_002397 C32 C33 SING N N 106 
PRD_002397 C32 C34 SING N N 107 
PRD_002397 C32 H59 SING N N 108 
PRD_002397 C33 O7  DOUB N N 109 
PRD_002397 C34 C35 SING N N 110 
PRD_002397 C34 H60 SING N N 111 
PRD_002397 C34 H61 SING N N 112 
PRD_002397 C35 C36 SING N N 113 
PRD_002397 C35 H62 SING N N 114 
PRD_002397 C35 H63 SING N N 115 
PRD_002397 C36 H64 SING N N 116 
PRD_002397 C36 H65 SING N N 117 
PRD_002397 N14 C37 SING N N 118 
PRD_002397 N14 H66 SING N N 119 
PRD_002397 C37 C38 SING N N 120 
PRD_002397 C37 C39 SING N N 121 
PRD_002397 C37 H67 SING N N 122 
PRD_002397 C38 O8  DOUB N N 123 
PRD_002397 C39 C40 SING N N 124 
PRD_002397 C39 H68 SING N N 125 
PRD_002397 C39 H69 SING N N 126 
PRD_002397 C40 C41 SING N N 127 
PRD_002397 C40 H70 SING N N 128 
PRD_002397 C40 H71 SING N N 129 
PRD_002397 C41 O9  DOUB N N 130 
PRD_002397 C41 O10 SING N N 131 
PRD_002397 O10 H72 SING N N 132 
PRD_002397 N1  C38 SING N N 133 
PRD_002397 C6  N5  SING N N 134 
PRD_002397 C12 N9  SING N N 135 
PRD_002397 C14 N10 SING N N 136 
PRD_002397 C20 N11 SING N N 137 
PRD_002397 C23 N12 SING N N 138 
PRD_002397 C28 N13 SING N N 139 
PRD_002397 C33 N14 SING N N 140 
# 
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_002397 InChI            InChI                1.06  "InChI=1S/C41H70N14O10S/c1-21(2)19-26-35(61)52-27(20-66)38(64)54-17-7-12-29(54)37(63)53-31(22(3)4)39(65)55-18-8-11-28(55)36(62)50-25(13-14-30(56)57)34(60)49-23(9-5-15-46-40(42)43)32(58)48-24(33(59)51-26)10-6-16-47-41(44)45/h21-29,31,66H,5-20H2,1-4H3,(H,48,58)(H,49,60)(H,50,62)(H,51,59)(H,52,61)(H,53,63)(H,56,57)(H4,42,43,46)(H4,44,45,47)/p+2/t23-,24-,25+,26+,27-,28+,29+,31+/m1/s1" 
PRD_002397 InChIKey         InChI                1.06  VMBOYKBZYQWMQZ-FUAOVUQBSA-P                                                                                                                                                                                                                                                                                                                                                                     
PRD_002397 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CS)NC1=O)C(C)C"                                                                                                                                                                                                                        
PRD_002397 SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH]3CCCN3C(=O)[CH](CS)NC1=O)C(C)C"                                                                                                                                                                                                                                       
PRD_002397 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)CS"                                                                                                                                                                                                                          
PRD_002397 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)CS"                                                                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002397 
_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-[(3~{S},6~{S},12~{S},15~{S},18~{R},21~{R},24~{S},27~{S})-18-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-24-(3-hydroxy-3-oxopropyl)-15-(2-methylpropyl)-2,5,11,14,17,20,23,26-octakis(oxidanylidene)-3-propan-2-yl-12-(sulfanylmethyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.0^{6,10}]triacontan-21-yl]propylamino]-azanyl-methylidene]azanium" 
# 
