data_PRDCC_000456
# 
_chem_comp.id                                    PRD_000456 
_chem_comp.name                                  ? 
_chem_comp.formula                               "C39 H67 N12 O10" 
_chem_comp.formula_weight                        864.024 
_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_000456 C1  C1  C 0 1 N N N 23.019 41.053 33.566 10.282  -0.319 1.099  ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_000456 O1  O1  O 0 1 N N N 22.124 40.414 34.103 9.664   -0.627 2.097  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_000456 C2  C2  C 0 1 N N N 24.054 41.771 34.396 11.654  0.292  1.222  ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_000456 N1  N1  N 0 1 N N N 23.104 41.223 32.241 9.744   -0.529 -0.118 ALC 2 N    polymer 1 1 4   ? ? ? 
PRD_000456 C3  C3  C 0 1 N N S 22.196 40.574 31.309 8.413   -1.129 -0.237 ALC 2 CA   polymer 1 1 5   ? ? ? 
PRD_000456 C4  C4  C 0 1 N N N 22.534 39.118 31.351 7.403   -0.255 0.461  ALC 2 C    polymer 1 1 6   ? ? ? 
PRD_000456 O2  O2  O 0 1 N N N 23.688 38.722 31.453 7.769   0.547  1.294  ALC 2 O    polymer 1 1 7   ? ? ? 
PRD_000456 C5  C5  C 0 1 N N N 22.341 41.100 29.862 8.419   -2.516 0.408  ALC 2 CB   polymer 1 1 8   ? ? ? 
PRD_000456 C6  C6  C 0 1 N N N 21.741 42.476 29.598 9.351   -3.440 -0.378 ALC 2 CG   polymer 1 1 9   ? ? ? 
PRD_000456 C7  C7  C 0 1 N N N 22.258 43.086 28.307 9.455   -4.789 0.337  ALC 2 CD2  polymer 1 1 10  ? ? ? 
PRD_000456 C8  C8  C 0 1 N N N 21.741 44.503 28.133 10.387  -5.713 -0.449 ALC 2 CE2  polymer 1 1 11  ? ? ? 
PRD_000456 C9  C9  C 0 1 N N N 20.181 44.562 28.193 9.828   -5.924 -1.857 ALC 2 CZ   polymer 1 1 12  ? ? ? 
PRD_000456 C10 C10 C 0 1 N N N 19.600 43.812 29.383 9.724   -4.576 -2.572 ALC 2 CE1  polymer 1 1 13  ? ? ? 
PRD_000456 C11 C11 C 0 1 N N N 20.224 42.415 29.531 8.792   -3.652 -1.786 ALC 2 CD1  polymer 1 1 14  ? ? ? 
PRD_000456 N2  N2  N 0 1 N N N 21.486 38.329 31.287 6.094   -0.364 0.160  ARG 3 N    polymer 1 1 15  ? ? ? 
PRD_000456 C12 C12 C 0 1 N N S 21.559 36.914 31.306 5.113   0.486  0.838  ARG 3 CA   polymer 1 1 16  ? ? ? 
PRD_000456 C13 C13 C 0 1 N N N 21.136 36.361 29.948 3.766   -0.191 0.822  ARG 3 C    polymer 1 1 17  ? ? ? 
PRD_000456 O3  O3  O 0 1 N N N 20.132 36.788 29.355 3.639   -1.276 0.296  ARG 3 O    polymer 1 1 18  ? ? ? 
PRD_000456 C14 C14 C 0 1 N N N 20.632 36.373 32.375 5.017   1.831  0.116  ARG 3 CB   polymer 1 1 19  ? ? ? 
PRD_000456 C15 C15 C 0 1 N N N 21.187 36.532 33.772 6.349   2.573  0.239  ARG 3 CG   polymer 1 1 20  ? ? ? 
PRD_000456 C16 C16 C 0 1 N N N 20.136 36.116 34.758 6.253   3.918  -0.484 ARG 3 CD   polymer 1 1 21  ? ? ? 
PRD_000456 N3  N3  N 0 1 N N N 20.507 36.415 36.127 7.529   4.628  -0.365 ARG 3 NE   polymer 1 1 22  ? ? ? 
PRD_000456 C17 C17 C 0 1 N N N 19.738 36.154 37.171 7.680   5.861  -0.937 ARG 3 CZ   polymer 1 1 23  ? ? ? 
PRD_000456 N4  N4  N 0 1 N N N 18.551 35.575 37.022 6.668   6.416  -1.602 ARG 3 NH1  polymer 1 1 24  ? ? ? 
PRD_000456 N5  N5  N 1 1 N N N 20.133 36.549 38.365 8.840   6.507  -0.830 ARG 3 NH2  polymer 1 1 25  ? ? ? 
PRD_000456 N6  N6  N 0 1 N N N 21.952 35.422 29.478 2.704   0.411  1.393  ALA 4 N    polymer 1 1 26  ? ? ? 
PRD_000456 C18 C18 C 0 1 N N S 21.734 34.729 28.236 1.394   -0.247 1.378  ALA 4 CA   polymer 1 1 27  ? ? ? 
PRD_000456 C19 C19 C 0 1 N N N 20.883 33.539 28.546 0.309   0.793  1.488  ALA 4 C    polymer 1 1 28  ? ? ? 
PRD_000456 O4  O4  O 0 1 N N N 21.028 32.910 29.603 0.537   1.852  2.033  ALA 4 O    polymer 1 1 29  ? ? ? 
PRD_000456 C20 C20 C 0 1 N N N 23.044 34.255 27.689 1.296   -1.215 2.559  ALA 4 CB   polymer 1 1 30  ? ? ? 
PRD_000456 N7  N7  N 0 1 N N N 19.926 33.268 27.674 -0.915  0.545  0.982  ODA 5 N    polymer 1 1 31  ? ? ? 
PRD_000456 C21 C21 C 0 1 N N S 19.130 32.085 27.848 -1.938  1.594  0.992  ODA 5 CA   polymer 1 1 32  ? ? ? 
PRD_000456 C22 C22 C 0 1 N N N 17.716 32.229 27.282 -1.434  2.850  0.136  ODA 5 CB   polymer 1 1 33  ? ? ? 
PRD_000456 C23 C23 C 0 1 N N N 17.014 30.910 27.144 -1.688  2.151  -1.278 ODA 5 CG   polymer 1 1 34  ? ? ? 
PRD_000456 C24 C24 C 0 1 N N N 17.334 29.926 28.278 -1.173  0.756  -1.205 ODA 5 CD   polymer 1 1 35  ? ? ? 
PRD_000456 O5  O5  O 0 1 N N N 16.463 29.708 29.143 0.018   0.575  -1.347 ODA 5 OE1  polymer 1 1 36  ? ? ? 
PRD_000456 N8  N8  N 0 1 N N N 18.564 29.373 28.315 -1.927  -0.269 -0.997 ODA 5 NE2  polymer 1 1 37  ? ? ? 
PRD_000456 C25 C25 C 0 1 N N N 19.924 31.006 27.106 -3.189  1.085  0.362  ODA 5 C2   polymer 1 1 38  ? ? ? 
PRD_000456 O6  O6  O 0 1 N N N 20.813 31.293 26.279 -4.231  1.631  0.658  ODA 5 O2   polymer 1 1 39  ? ? ? 
PRD_000456 N9  N9  N 0 1 N N N 19.626 29.747 27.394 -3.243  0.106  -0.475 ODA 5 N2   polymer 1 1 40  ? ? ? 
PRD_000456 C26 C26 C 0 1 N N S 20.384 28.677 26.756 -4.401  -0.627 -0.951 ODA 5 CA2  polymer 1 1 41  ? ? ? 
PRD_000456 C27 C27 C 0 1 N N N 20.709 27.561 27.766 -4.089  -2.127 -0.983 ODA 5 CB2  polymer 1 1 42  ? ? ? 
PRD_000456 C28 C28 C 0 1 N N N 19.563 27.168 28.675 -2.847  -2.363 -1.848 ODA 5 CG2  polymer 1 1 43  ? ? ? 
PRD_000456 C29 C29 C 0 1 N N N 18.981 28.402 29.339 -1.642  -1.677 -1.195 ODA 5 CD2  polymer 1 1 44  ? ? ? 
PRD_000456 C30 C30 C 0 1 N N N 19.720 28.131 25.499 -5.566  -0.378 -0.027 ODA 5 C    polymer 1 1 45  ? ? ? 
PRD_000456 O7  O7  O 0 1 N N N 18.516 28.259 25.324 -5.394  -0.356 1.173  ODA 5 O    polymer 1 1 46  ? ? ? 
PRD_000456 N10 N10 N 0 1 N N N 20.528 27.676 24.548 -6.798  -0.179 -0.536 SER 6 N    polymer 1 1 47  ? ? ? 
PRD_000456 C31 C31 C 0 1 N N S 19.999 27.069 23.337 -7.931  0.064  0.361  SER 6 CA   polymer 1 1 48  ? ? ? 
PRD_000456 C32 C32 C 0 1 N N N 20.116 25.584 23.600 -9.210  -0.347 -0.321 SER 6 C    polymer 1 1 49  ? ? ? 
PRD_000456 O8  O8  O 0 1 N N N 21.152 25.073 24.059 -9.178  -0.798 -1.447 SER 6 O    polymer 1 1 50  ? ? ? 
PRD_000456 C33 C33 C 0 1 N N N 20.792 27.447 22.067 -7.994  1.552  0.711  SER 6 CB   polymer 1 1 51  ? ? ? 
PRD_000456 O9  O9  O 0 1 N N N 20.557 28.768 21.701 -8.278  2.307  -0.468 SER 6 OG   polymer 1 1 52  ? ? ? 
PRD_000456 N11 N11 N 0 1 N N N 18.998 24.915 23.411 -10.388 -0.213 0.319  LEU 7 N    polymer 1 1 53  ? ? ? 
PRD_000456 C34 C34 C 0 1 N N S 18.928 23.493 23.610 -11.632 -0.613 -0.345 LEU 7 CA   polymer 1 1 54  ? ? ? 
PRD_000456 C35 C35 C 0 1 N N N 19.419 22.851 22.333 -12.132 0.523  -1.200 LEU 7 C    polymer 1 1 55  ? ? ? 
PRD_000456 O10 O10 O 0 1 N N N 19.086 23.318 21.271 -11.510 1.564  -1.250 LEU 7 O    polymer 1 1 56  ? ? ? 
PRD_000456 C36 C36 C 0 1 N N N 17.487 23.114 23.884 -12.684 -0.959 0.710  LEU 7 CB   polymer 1 1 57  ? ? ? 
PRD_000456 C37 C37 C 0 1 N N N 16.948 23.878 25.077 -12.232 -2.190 1.497  LEU 7 CG   polymer 1 1 58  ? ? ? 
PRD_000456 C38 C38 C 0 1 N N N 15.577 23.327 25.401 -13.222 -2.462 2.631  LEU 7 CD1  polymer 1 1 59  ? ? ? 
PRD_000456 C39 C39 C 0 1 N N N 17.874 23.704 26.257 -12.181 -3.401 0.563  LEU 7 CD2  polymer 1 1 60  ? ? ? 
PRD_000456 N12 N12 N 0 1 N N N 20.007 21.659 22.443 -13.269 0.382  -1.910 NH2 8 N    polymer 1 1 61  ? ? ? 
PRD_000456 H1  H1  H 0 1 N N N 23.846 41.609 35.464 12.405  -0.498 1.222  ACE 1 H1   polymer 1 1 62  ? ? ? 
PRD_000456 H2  H2  H 0 1 N N N 25.053 41.380 34.154 11.830  0.961  0.379  ACE 1 H2   polymer 1 1 63  ? ? ? 
PRD_000456 H3  H3  H 0 1 N N N 24.018 42.848 34.175 11.719  0.856  2.152  ACE 1 H3   polymer 1 1 64  ? ? ? 
PRD_000456 H4  H4  H 0 1 N N N 23.820 41.820 31.878 10.238  -0.283 -0.916 ALC 2 H    polymer 1 1 65  ? ? ? 
PRD_000456 H5  H5  H 0 1 N N N 21.155 40.718 31.635 8.148   -1.220 -1.291 ALC 2 HA   polymer 1 1 66  ? ? ? 
PRD_000456 H6  H6  H 0 1 N N N 23.414 41.148 29.625 8.769   -2.437 1.437  ALC 2 HB2  polymer 1 1 67  ? ? ? 
PRD_000456 H7  H7  H 0 1 N N N 21.849 40.382 29.190 7.409   -2.926 0.399  ALC 2 HB3  polymer 1 1 68  ? ? ? 
PRD_000456 H8  H8  H 0 1 N N N 22.023 43.139 30.429 10.341  -2.987 -0.444 ALC 2 HG   polymer 1 1 69  ? ? ? 
PRD_000456 H9  H9  H 0 0 N N N 23.358 43.104 28.332 9.854   -4.638 1.340  ALC 2 HD23 polymer 1 1 70  ? ? ? 
PRD_000456 H10 H10 H 0 0 N N N 21.921 42.473 27.458 8.466   -5.242 0.404  ALC 2 HD22 polymer 1 1 71  ? ? ? 
PRD_000456 H11 H11 H 0 0 N N N 22.152 45.133 28.935 11.377  -5.260 -0.515 ALC 2 HE23 polymer 1 1 72  ? ? ? 
PRD_000456 H12 H12 H 0 0 N N N 22.075 44.887 27.158 10.461  -6.674 0.061  ALC 2 HE22 polymer 1 1 73  ? ? ? 
PRD_000456 H13 H13 H 0 1 N N N 19.873 45.616 28.259 10.492  -6.582 -2.417 ALC 2 HZ3  polymer 1 1 74  ? ? ? 
PRD_000456 H14 H14 H 0 1 N N N 19.778 44.120 27.270 8.839   -6.377 -1.791 ALC 2 HZ2  polymer 1 1 75  ? ? ? 
PRD_000456 H15 H15 H 0 0 N N N 19.796 44.389 30.299 10.713  -4.123 -2.639 ALC 2 HE13 polymer 1 1 76  ? ? ? 
PRD_000456 H16 H16 H 0 0 N N N 18.514 43.705 29.242 9.325   -4.726 -3.575 ALC 2 HE12 polymer 1 1 77  ? ? ? 
PRD_000456 H17 H17 H 0 0 N N N 19.931 41.801 28.667 7.803   -4.105 -1.720 ALC 2 HD12 polymer 1 1 78  ? ? ? 
PRD_000456 H18 H18 H 0 0 N N N 19.846 41.953 30.455 8.718   -2.691 -2.296 ALC 2 HD13 polymer 1 1 79  ? ? ? 
PRD_000456 H19 H19 H 0 1 N N N 20.582 38.752 31.221 5.802   -1.005 -0.507 ARG 3 H    polymer 1 1 80  ? ? ? 
PRD_000456 H20 H20 H 0 1 N N N 22.586 36.585 31.521 5.425   0.649  1.870  ARG 3 HA   polymer 1 1 81  ? ? ? 
PRD_000456 H21 H21 H 0 1 N N N 19.675 36.912 32.314 4.791   1.662  -0.938 ARG 3 HB2  polymer 1 1 82  ? ? ? 
PRD_000456 H22 H22 H 0 1 N N N 20.463 35.303 32.184 4.225   2.429  0.566  ARG 3 HB3  polymer 1 1 83  ? ? ? 
PRD_000456 H23 H23 H 0 1 N N N 22.078 35.897 33.891 6.575   2.741  1.292  ARG 3 HG2  polymer 1 1 84  ? ? ? 
PRD_000456 H24 H24 H 0 1 N N N 21.460 37.584 33.944 7.141   1.974  -0.211 ARG 3 HG3  polymer 1 1 85  ? ? ? 
PRD_000456 H25 H25 H 0 1 N N N 19.202 36.647 34.522 6.027   3.749  -1.536 ARG 3 HD2  polymer 1 1 86  ? ? ? 
PRD_000456 H26 H26 H 0 1 N N N 19.975 35.032 34.665 5.461   4.516  -0.034 ARG 3 HD3  polymer 1 1 87  ? ? ? 
PRD_000456 H27 H27 H 0 1 N N N 21.396 36.843 36.292 8.266   4.224  0.119  ARG 3 HE   polymer 1 1 88  ? ? ? 
PRD_000456 H28 H28 H 0 0 N N N 17.958 35.439 37.816 5.824   5.946  -1.680 ARG 3 HH11 polymer 1 1 89  ? ? ? 
PRD_000456 H29 H29 H 0 0 N N N 18.251 35.275 36.116 6.776   7.291  -2.008 ARG 3 HH12 polymer 1 1 90  ? ? ? 
PRD_000456 H30 H30 H 0 0 N N N 19.540 36.413 39.158 9.577   6.103  -0.345 ARG 3 HH21 polymer 1 1 91  ? ? ? 
PRD_000456 H31 H31 H 0 0 N N N 21.026 36.985 38.477 8.948   7.382  -1.235 ARG 3 HH22 polymer 1 1 92  ? ? ? 
PRD_000456 H32 H32 H 0 1 N N N 22.760 35.185 30.017 2.806   1.278  1.814  ALA 4 H    polymer 1 1 93  ? ? ? 
PRD_000456 H33 H33 H 0 1 N N N 21.229 35.377 27.505 1.276   -0.798 0.445  ALA 4 HA   polymer 1 1 94  ? ? ? 
PRD_000456 H34 H34 H 0 1 N N N 22.876 33.726 26.740 0.338   -1.733 2.525  ALA 4 HB1  polymer 1 1 95  ? ? ? 
PRD_000456 H35 H35 H 0 1 N N N 23.703 35.119 27.515 2.105   -1.943 2.500  ALA 4 HB2  polymer 1 1 96  ? ? ? 
PRD_000456 H36 H36 H 0 1 N N N 23.517 33.573 28.410 1.375   -0.658 3.492  ALA 4 HB3  polymer 1 1 97  ? ? ? 
PRD_000456 H37 H37 H 0 1 N N N 19.758 33.880 26.901 -1.120  -0.328 0.612  ODA 5 H    polymer 1 1 98  ? ? ? 
PRD_000456 H38 H38 H 0 1 N N N 19.067 31.818 28.913 -2.139  1.903  2.017  ODA 5 HA   polymer 1 1 99  ? ? ? 
PRD_000456 H39 H39 H 0 1 N N N 17.130 32.871 27.956 -2.062  3.729  0.282  ODA 5 HB2  polymer 1 1 100 ? ? ? 
PRD_000456 H40 H40 H 0 1 N N N 17.780 32.700 26.290 -0.380  3.070  0.306  ODA 5 HB3  polymer 1 1 101 ? ? ? 
PRD_000456 H41 H41 H 0 1 N N N 15.929 31.092 27.136 -2.756  2.137  -1.495 ODA 5 HG2  polymer 1 1 102 ? ? ? 
PRD_000456 H42 H42 H 0 1 N N N 17.316 30.453 26.190 -1.159  2.697  -2.059 ODA 5 HG3  polymer 1 1 103 ? ? ? 
PRD_000456 H43 H43 H 0 1 N N N 21.349 29.102 26.442 -4.657  -0.289 -1.955 ODA 5 HA2  polymer 1 1 104 ? ? ? 
PRD_000456 H44 H44 H 0 0 N N N 21.018 26.669 27.201 -3.899  -2.481 0.031  ODA 5 HB23 polymer 1 1 105 ? ? ? 
PRD_000456 H45 H45 H 0 0 N N N 21.543 27.903 28.396 -4.936  -2.667 -1.406 ODA 5 HB22 polymer 1 1 106 ? ? ? 
PRD_000456 H46 H46 H 0 0 N N N 18.782 26.671 28.082 -2.657  -3.433 -1.929 ODA 5 HG23 polymer 1 1 107 ? ? ? 
PRD_000456 H47 H47 H 0 0 N N N 19.931 26.478 29.448 -3.010  -1.945 -2.841 ODA 5 HG22 polymer 1 1 108 ? ? ? 
PRD_000456 H48 H48 H 0 0 N N N 19.742 28.860 29.988 -0.771  -1.783 -1.841 ODA 5 HD22 polymer 1 1 109 ? ? ? 
PRD_000456 H49 H49 H 0 0 N N N 18.109 28.113 29.944 -1.437  -2.144 -0.232 ODA 5 HD23 polymer 1 1 110 ? ? ? 
PRD_000456 H50 H50 H 0 1 N N N 21.518 27.752 24.667 -6.935  -0.196 -1.496 SER 6 H    polymer 1 1 111 ? ? ? 
PRD_000456 H51 H51 H 0 1 N N N 18.942 27.340 23.200 -7.802  -0.519 1.274  SER 6 HA   polymer 1 1 112 ? ? ? 
PRD_000456 H52 H52 H 0 1 N N N 21.866 27.315 22.262 -8.781  1.719  1.447  SER 6 HB2  polymer 1 1 113 ? ? ? 
PRD_000456 H53 H53 H 0 1 N N N 20.485 26.786 21.243 -7.037  1.870  1.124  SER 6 HB3  polymer 1 1 114 ? ? ? 
PRD_000456 H54 H54 H 0 1 N N N 21.056 28.974 20.919 -8.333  3.261  -0.321 SER 6 HG   polymer 1 1 115 ? ? ? 
PRD_000456 H55 H55 H 0 1 N N N 18.177 25.408 23.122 -10.413 0.148  1.219  LEU 7 H    polymer 1 1 116 ? ? ? 
PRD_000456 H56 H56 H 0 1 N N N 19.562 23.182 24.453 -11.445 -1.485 -0.972 LEU 7 HA   polymer 1 1 117 ? ? ? 
PRD_000456 H57 H57 H 0 1 N N N 16.877 23.350 22.999 -12.807 -0.116 1.391  LEU 7 HB2  polymer 1 1 118 ? ? ? 
PRD_000456 H58 H58 H 0 1 N N N 17.431 22.035 24.091 -13.635 -1.170 0.219  LEU 7 HB3  polymer 1 1 119 ? ? ? 
PRD_000456 H59 H59 H 0 1 N N N 16.867 24.946 24.825 -11.241 -2.011 1.914  LEU 7 HG   polymer 1 1 120 ? ? ? 
PRD_000456 H60 H60 H 0 0 N N N 15.160 23.864 26.266 -14.213 -2.641 2.214  LEU 7 HD11 polymer 1 1 121 ? ? ? 
PRD_000456 H61 H61 H 0 0 N N N 14.914 23.459 24.533 -12.900 -3.339 3.192  LEU 7 HD12 polymer 1 1 122 ? ? ? 
PRD_000456 H62 H62 H 0 0 N N N 15.659 22.256 25.640 -13.258 -1.599 3.296  LEU 7 HD13 polymer 1 1 123 ? ? ? 
PRD_000456 H63 H63 H 0 0 N N N 17.478 24.260 27.120 -11.476 -3.208 -0.245 LEU 7 HD21 polymer 1 1 124 ? ? ? 
PRD_000456 H64 H64 H 0 0 N N N 17.947 22.636 26.512 -11.859 -4.279 1.124  LEU 7 HD22 polymer 1 1 125 ? ? ? 
PRD_000456 H65 H65 H 0 0 N N N 18.872 24.088 26.000 -13.172 -3.581 0.146  LEU 7 HD23 polymer 1 1 126 ? ? ? 
PRD_000456 H66 H66 H 0 1 N N N 20.189 21.114 21.625 -13.766 -0.450 -1.870 NH2 8 HN1  polymer 1 1 127 ? ? ? 
PRD_000456 H67 H67 H 0 1 N N N 20.266 21.311 23.344 -13.591 1.113  -2.460 NH2 8 HN2  polymer 1 1 128 ? ? ? 
# 
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_000456 C1  O1  DOUB N N 1   
PRD_000456 C1  C2  SING N N 2   
PRD_000456 C2  H1  SING N N 3   
PRD_000456 C2  H2  SING N N 4   
PRD_000456 C2  H3  SING N N 5   
PRD_000456 N1  C3  SING N N 6   
PRD_000456 N1  H4  SING N N 7   
PRD_000456 C3  C4  SING N N 8   
PRD_000456 C3  C5  SING N N 9   
PRD_000456 C3  H5  SING N N 10  
PRD_000456 C4  O2  DOUB N N 11  
PRD_000456 C5  C6  SING N N 12  
PRD_000456 C5  H6  SING N N 13  
PRD_000456 C5  H7  SING N N 14  
PRD_000456 C6  C7  SING N N 15  
PRD_000456 C6  C11 SING N N 16  
PRD_000456 C6  H8  SING N N 17  
PRD_000456 C7  C8  SING N N 18  
PRD_000456 C7  H9  SING N N 19  
PRD_000456 C7  H10 SING N N 20  
PRD_000456 C8  C9  SING N N 21  
PRD_000456 C8  H11 SING N N 22  
PRD_000456 C8  H12 SING N N 23  
PRD_000456 C9  C10 SING N N 24  
PRD_000456 C9  H13 SING N N 25  
PRD_000456 C9  H14 SING N N 26  
PRD_000456 C10 C11 SING N N 27  
PRD_000456 C10 H15 SING N N 28  
PRD_000456 C10 H16 SING N N 29  
PRD_000456 C11 H17 SING N N 30  
PRD_000456 C11 H18 SING N N 31  
PRD_000456 N2  C12 SING N N 32  
PRD_000456 N2  H19 SING N N 33  
PRD_000456 C12 C13 SING N N 34  
PRD_000456 C12 C14 SING N N 35  
PRD_000456 C12 H20 SING N N 36  
PRD_000456 C13 O3  DOUB N N 37  
PRD_000456 C14 C15 SING N N 38  
PRD_000456 C14 H21 SING N N 39  
PRD_000456 C14 H22 SING N N 40  
PRD_000456 C15 C16 SING N N 41  
PRD_000456 C15 H23 SING N N 42  
PRD_000456 C15 H24 SING N N 43  
PRD_000456 C16 N3  SING N N 44  
PRD_000456 C16 H25 SING N N 45  
PRD_000456 C16 H26 SING N N 46  
PRD_000456 N3  C17 SING N N 47  
PRD_000456 N3  H27 SING N N 48  
PRD_000456 C17 N4  SING N N 49  
PRD_000456 C17 N5  DOUB N N 50  
PRD_000456 N4  H28 SING N N 51  
PRD_000456 N4  H29 SING N N 52  
PRD_000456 N5  H30 SING N N 53  
PRD_000456 N5  H31 SING N N 54  
PRD_000456 N6  C18 SING N N 55  
PRD_000456 N6  H32 SING N N 56  
PRD_000456 C18 C19 SING N N 57  
PRD_000456 C18 C20 SING N N 58  
PRD_000456 C18 H33 SING N N 59  
PRD_000456 C19 O4  DOUB N N 60  
PRD_000456 C20 H34 SING N N 61  
PRD_000456 C20 H35 SING N N 62  
PRD_000456 C20 H36 SING N N 63  
PRD_000456 N7  C21 SING N N 64  
PRD_000456 N7  H37 SING N N 65  
PRD_000456 C21 C22 SING N N 66  
PRD_000456 C21 C25 SING N N 67  
PRD_000456 C21 H38 SING N N 68  
PRD_000456 C22 C23 SING N N 69  
PRD_000456 C22 H39 SING N N 70  
PRD_000456 C22 H40 SING N N 71  
PRD_000456 C23 C24 SING N N 72  
PRD_000456 C23 H41 SING N N 73  
PRD_000456 C23 H42 SING N N 74  
PRD_000456 C24 O5  DOUB N N 75  
PRD_000456 C24 N8  SING N N 76  
PRD_000456 N8  N9  SING N N 77  
PRD_000456 N8  C29 SING N N 78  
PRD_000456 C25 O6  DOUB N N 79  
PRD_000456 C25 N9  SING N N 80  
PRD_000456 N9  C26 SING N N 81  
PRD_000456 C26 C27 SING N N 82  
PRD_000456 C26 C30 SING N N 83  
PRD_000456 C26 H43 SING N N 84  
PRD_000456 C27 C28 SING N N 85  
PRD_000456 C27 H44 SING N N 86  
PRD_000456 C27 H45 SING N N 87  
PRD_000456 C28 C29 SING N N 88  
PRD_000456 C28 H46 SING N N 89  
PRD_000456 C28 H47 SING N N 90  
PRD_000456 C29 H48 SING N N 91  
PRD_000456 C29 H49 SING N N 92  
PRD_000456 C30 O7  DOUB N N 93  
PRD_000456 N10 C31 SING N N 94  
PRD_000456 N10 H50 SING N N 95  
PRD_000456 C31 C32 SING N N 96  
PRD_000456 C31 C33 SING N N 97  
PRD_000456 C31 H51 SING N N 98  
PRD_000456 C32 O8  DOUB N N 99  
PRD_000456 C33 O9  SING N N 100 
PRD_000456 C33 H52 SING N N 101 
PRD_000456 C33 H53 SING N N 102 
PRD_000456 O9  H54 SING N N 103 
PRD_000456 N11 C34 SING N N 104 
PRD_000456 N11 H55 SING N N 105 
PRD_000456 C34 C35 SING N N 106 
PRD_000456 C34 C36 SING N N 107 
PRD_000456 C34 H56 SING N N 108 
PRD_000456 C35 O10 DOUB N N 109 
PRD_000456 C36 C37 SING N N 110 
PRD_000456 C36 H57 SING N N 111 
PRD_000456 C36 H58 SING N N 112 
PRD_000456 C37 C38 SING N N 113 
PRD_000456 C37 C39 SING N N 114 
PRD_000456 C37 H59 SING N N 115 
PRD_000456 C38 H60 SING N N 116 
PRD_000456 C38 H61 SING N N 117 
PRD_000456 C38 H62 SING N N 118 
PRD_000456 C39 H63 SING N N 119 
PRD_000456 C39 H64 SING N N 120 
PRD_000456 C39 H65 SING N N 121 
PRD_000456 N12 H66 SING N N 122 
PRD_000456 N12 H67 SING N N 123 
PRD_000456 C1  N1  SING N N 124 
PRD_000456 C4  N2  SING N N 125 
PRD_000456 C19 N7  SING N N 126 
PRD_000456 C30 N10 SING N N 127 
PRD_000456 C35 N12 SING N N 128 
PRD_000456 C13 N6  SING N N 129 
PRD_000456 C32 N11 SING N N 130 
# 
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_000456 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(NC(=O)C3N2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC1CCCCC1)CCCNC(=[NH2+])\N)C)CCC(=O)N2CCC3)CO)CC(C)C"                                                                                                                                                                                                                                            
PRD_000456 InChI            InChI                1.03  "InChI=1S/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/p+1/t22?,25?,26?,27-,28?,29+,30-/m1/s1" 
PRD_000456 InChIKey         InChI                1.03  QEKRSNWQHABWQX-QKWKVEPTSA-O                                                                                                                                                                                                                                                                                                                                        
PRD_000456 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC3CCCCC3)NC(C)=O)C(N)=O"                                                                                                                                                                                                                  
PRD_000456 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](CO)NC(=O)[CH]1CCCN2N1C(=O)[CH](CCC2=O)NC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC3CCCCC3)NC(C)=O)C(N)=O"                                                                                                                                                                                                                          
PRD_000456 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC3CCCCC3)NC(=O)C"                                                                                                                                                                                                                
PRD_000456 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)N)NC(=O)C(CO)NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NC(=O)C(C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC3CCCCC3)NC(=O)C"                                                                                                                                                                                                                                               
# 
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_000456 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(4R,7R)-4-{[(2S)-1-{[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-7-yl]-L-alaninamide"                                                                                                                                       
PRD_000456 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4S)-4-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[[(2S)-1-[[(4S,7S)-4-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-6,10-bis(oxidanylidene)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
# 
