data_PRDCC_002561
# 
_chem_comp.id                                    PRD_002561 
_chem_comp.name                                  "Orfamide A" 
_chem_comp.formula                               "C64 H114 N10 O17" 
_chem_comp.formula_weight                        1295.647 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002561 N1   N1   N 0 1 N N N 2.475  2.665   -2.259 6.847   -1.840 0.547  LEU 1  N    polymer     1 1 Y Y N 1   
PRD_002561 C1   C1   C 0 1 N N S 2.961  1.309   -2.650 5.500   -2.066 0.018  LEU 1  CA   polymer     1 1 Y N N 2   
PRD_002561 C2   C2   C 0 1 N N N 1.899  0.276   -2.743 4.528   -2.208 1.161  LEU 1  C    polymer     1 1 Y N Y 3   
PRD_002561 O1   O1   O 0 1 N N N 2.042  -0.779  -2.178 4.922   -2.129 2.305  LEU 1  O    polymer     1 1 Y N Y 4   
PRD_002561 C3   C3   C 0 1 N N N 4.244  0.909   -1.857 5.490   -3.345 -0.822 LEU 1  CB   polymer     1 1 N N N 5   
PRD_002561 C4   C4   C 0 1 N N N 5.329  1.942   -1.879 6.381   -3.155 -2.051 LEU 1  CG   polymer     1 1 N N N 6   
PRD_002561 C5   C5   C 0 1 N N N 6.357  1.569   -0.815 6.471   -4.472 -2.824 LEU 1  CD1  polymer     1 1 N N N 7   
PRD_002561 C6   C6   C 0 1 N N N 5.988  1.926   -3.247 5.782   -2.074 -2.953 LEU 1  CD2  polymer     1 1 N N N 8   
PRD_002561 N2   N2   N 0 1 N N N 0.678  0.627   -3.378 3.221   -2.424 0.912  DGL 2  N    polymer     1 1 Y Y N 9   
PRD_002561 C7   C7   C 0 1 N N R -0.518 -0.262  -3.454 2.277   -2.563 2.023  DGL 2  CA   polymer     1 1 Y N N 10  
PRD_002561 C8   C8   C 0 1 N N N -1.086 -0.580  -2.143 0.894   -2.186 1.557  DGL 2  C    polymer     1 1 Y N Y 11  
PRD_002561 O2   O2   O 0 1 N N N -1.470 -1.688  -1.929 0.715   -1.836 0.410  DGL 2  O    polymer     1 1 Y N Y 12  
PRD_002561 C9   C9   C 0 1 N N N -1.447 0.502   -4.482 2.273   -4.013 2.511  DGL 2  CB   polymer     1 1 N N N 13  
PRD_002561 C10  C10  C 0 1 N N N -2.092 1.820   -3.993 3.642   -4.357 3.099  DGL 2  CG   polymer     1 1 N N N 14  
PRD_002561 C11  C11  C 0 1 N N N -1.159 2.995   -3.734 3.638   -5.785 3.580  DGL 2  CD   polymer     1 1 N N N 15  
PRD_002561 O3   O3   O 0 1 N N N -0.161 3.128   -4.430 2.642   -6.459 3.464  DGL 2  OE1  polymer     1 1 N N N 16  
PRD_002561 O4   O4   O 0 1 N N N -1.303 3.770   -2.812 4.742   -6.309 4.137  DGL 2  OE2  polymer     1 1 N N N 17  
PRD_002561 N3   N3   N 0 1 N N N -1.060 0.377   -1.150 -0.144  -2.237 2.415  2TL 3  N    polymer     1 1 Y Y N 18  
PRD_002561 C12  C12  C 0 1 N N R -1.800 0.203   0.177  -1.488  -1.871 1.962  2TL 3  CA   polymer     1 1 Y N N 19  
PRD_002561 C13  C13  C 0 1 N N R -1.776 1.496   1.004  -2.322  -1.411 3.160  2TL 3  CB   polymer     1 1 N N N 20  
PRD_002561 O5   O5   O 0 1 N N N -2.621 1.290   2.165  -1.820  -0.137 3.643  2TL 3  OG1  polymer     1 1 N N N 21  
PRD_002561 C14  C14  C 0 1 N N N -2.341 2.737   0.264  -2.228  -2.452 4.277  2TL 3  CG2  polymer     1 1 N N N 22  
PRD_002561 C15  C15  C 0 1 N N N -1.072 -0.908  1.036  -2.147  -3.066 1.324  2TL 3  C    polymer     1 1 Y N Y 23  
PRD_002561 O6   O6   O 0 1 N N N -1.598 -1.779  1.728  -2.487  -4.015 2.000  2TL 3  O    polymer     1 1 Y N Y 24  
PRD_002561 N4   N4   N 0 1 N N N 0.271  -0.876  0.950  -2.356  -3.068 -0.021 28J 4  N    polymer     1 1 Y Y N 25  
PRD_002561 C16  C16  C 0 1 N N R 1.268  -1.861  1.433  -3.085  -4.226 -0.575 28J 4  CA   polymer     1 1 Y N N 26  
PRD_002561 C17  C17  C 0 1 N N S 2.670  -1.214  1.492  -2.117  -5.393 -0.776 28J 4  CB   polymer     1 1 N N N 27  
PRD_002561 C18  C18  C 0 1 N N N 2.689  -0.151  2.612  -1.411  -5.703 0.546  28J 4  CG2  polymer     1 1 N N N 28  
PRD_002561 C19  C19  C 0 1 N N N 3.795  -2.201  1.775  -2.894  -6.626 -1.241 28J 4  CG1  polymer     1 1 N N N 29  
PRD_002561 C20  C20  C 0 1 N N N 5.174  -1.580  1.740  -1.919  -7.779 -1.489 28J 4  CD1  polymer     1 1 N N N 30  
PRD_002561 C21  C21  C 0 1 N N N 1.075  -3.152  0.608  -3.686  -3.835 -1.900 28J 4  C    polymer     1 1 Y N Y 31  
PRD_002561 O7   O7   O 0 1 N N N 0.662  -4.170  1.162  -3.014  -3.851 -2.910 28J 4  O    polymer     1 1 Y N Y 32  
PRD_002561 N5   N5   N 0 1 N N N 1.275  -3.147  -0.745 -4.999  -3.463 -1.947 DLE 5  N    polymer     1 1 Y Y N 33  
PRD_002561 C22  C22  C 0 1 N N R 1.161  -4.288  -1.658 -5.508  -3.094 -3.287 DLE 5  CA   polymer     1 1 Y N N 34  
PRD_002561 C23  C23  C 0 1 N N N 1.431  -3.757  -3.104 -4.497  -2.182 -3.986 DLE 5  CB   polymer     1 1 N N N 35  
PRD_002561 C24  C24  C 0 1 N N N 2.866  -3.669  -3.477 -4.317  -0.900 -3.170 DLE 5  CG   polymer     1 1 N N N 36  
PRD_002561 C25  C25  C 0 1 N N N 2.992  -3.069  -4.853 -3.570  -1.222 -1.874 DLE 5  CD1  polymer     1 1 N N N 37  
PRD_002561 C26  C26  C 0 1 N N N 3.425  -5.105  -3.522 -3.511  0.114  -3.984 DLE 5  CD2  polymer     1 1 N N N 38  
PRD_002561 C27  C27  C 0 1 N N N -0.224 -5.023  -1.624 -6.817  -2.366 -3.125 DLE 5  C    polymer     1 1 Y N Y 39  
PRD_002561 O8   O8   O 0 1 N N N -0.349 -6.183  -2.032 -7.749  -2.898 -2.561 DLE 5  O    polymer     1 1 Y N Y 40  
PRD_002561 N6   N6   N 0 1 N N N -1.312 -4.357  -1.032 -6.940  -1.104 -3.619 DSN 6  N    polymer     1 1 Y Y N 41  
PRD_002561 C28  C28  C 0 1 N N R -2.651 -4.943  -0.843 -8.250  -0.447 -3.435 DSN 6  CA   polymer     1 1 Y N N 42  
PRD_002561 C29  C29  C 0 1 N N N -2.757 -5.797  0.420  -8.031  1.033  -3.258 DSN 6  C    polymer     1 1 Y N Y 43  
PRD_002561 O9   O9   O 0 1 N N N -3.868 -5.942  0.866  -7.167  1.610  -3.883 DSN 6  O    polymer     1 1 Y N Y 44  
PRD_002561 C30  C30  C 0 1 N N N -3.608 -3.830  -0.879 -9.123  -0.692 -4.667 DSN 6  CB   polymer     1 1 N N N 45  
PRD_002561 O10  O10  O 0 1 N N N -3.591 -3.125  -2.127 -8.537  -0.052 -5.802 DSN 6  OG   polymer     1 1 N N N 46  
PRD_002561 N7   N7   N 0 1 N N N -1.639 -6.300  1.131  -8.825  1.714  -2.379 LEU 7  N    polymer     1 1 Y Y N 47  
PRD_002561 C31  C31  C 0 1 N N S -1.510 -7.163  2.368  -8.546  3.163  -2.259 LEU 7  CA   polymer     1 1 Y N N 48  
PRD_002561 C32  C32  C 0 1 N N N -1.534 -6.304  3.656  -8.552  3.533  -0.798 LEU 7  C    polymer     1 1 Y N Y 49  
PRD_002561 O11  O11  O 0 1 N N N -1.910 -6.821  4.693  -9.349  3.024  -0.038 LEU 7  O    polymer     1 1 Y N Y 50  
PRD_002561 C33  C33  C 0 1 N N N -0.179 -7.877  2.189  -9.628  3.957  -2.995 LEU 7  CB   polymer     1 1 N N N 51  
PRD_002561 C34  C34  C 0 1 N N N 0.043  -8.958  1.075  -9.586  3.615  -4.485 LEU 7  CG   polymer     1 1 N N N 52  
PRD_002561 C35  C35  C 0 1 N N N 1.417  -9.594  1.263  -10.737 4.323  -5.203 LEU 7  CD1  polymer     1 1 N N N 53  
PRD_002561 C36  C36  C 0 1 N N N -1.036 -10.033 1.099  -8.253  4.079  -5.078 LEU 7  CD2  polymer     1 1 N N N 54  
PRD_002561 N8   N8   N 0 1 N N N -1.015 -5.038  3.653  -7.652  4.447  -0.343 LEU 8  N    polymer     1 1 Y Y N 55  
PRD_002561 C37  C37  C 0 1 N N S -0.957 -4.260  4.864  -7.702  4.763  1.098  LEU 8  CA   polymer     1 1 Y N N 56  
PRD_002561 C38  C38  C 0 1 N N N -2.282 -3.546  5.211  -6.307  5.068  1.579  LEU 8  C    polymer     1 1 Y N Y 57  
PRD_002561 O12  O12  O 0 1 N N N -2.578 -3.227  6.368  -5.558  5.746  0.908  LEU 8  O    polymer     1 1 Y N Y 58  
PRD_002561 C39  C39  C 0 1 N N N 0.166  -3.250  4.766  -8.259  3.563  1.867  LEU 8  CB   polymer     1 1 N N N 59  
PRD_002561 C40  C40  C 0 1 N N N 0.781  -2.935  6.208  -7.281  2.392  1.762  LEU 8  CG   polymer     1 1 N N N 60  
PRD_002561 C41  C41  C 0 1 N N N 1.570  -4.128  6.844  -7.825  1.201  2.554  LEU 8  CD1  polymer     1 1 N N N 61  
PRD_002561 C42  C42  C 0 1 N N N 1.716  -1.753  6.250  -7.116  1.995  0.294  LEU 8  CD2  polymer     1 1 N N N 62  
PRD_002561 N9   N9   N 0 1 N N N -3.205 -3.397  4.189  -5.900  4.567  2.783  DSN 9  N    polymer     1 1 Y Y N 63  
PRD_002561 C43  C43  C 0 1 N N R -4.563 -2.851  4.326  -4.519  4.916  3.182  DSN 9  CA   polymer     1 1 Y N N 64  
PRD_002561 C44  C44  C 0 1 N N N -4.604 -1.310  4.375  -3.960  3.800  4.026  DSN 9  C    polymer     1 1 Y N Y 65  
PRD_002561 O13  O13  O 0 1 N N N -5.635 -0.733  4.550  -4.529  3.452  5.039  DSN 9  O    polymer     1 1 Y N Y 66  
PRD_002561 C45  C45  C 0 1 N N N -5.478 -3.285  3.221  -3.654  5.096  1.933  DSN 9  CB   polymer     1 1 N N N 67  
PRD_002561 O14  O14  O 0 1 N N N -5.663 -4.678  3.295  -2.287  5.256  2.318  DSN 9  OG   polymer     1 1 N N N 68  
PRD_002561 N10  N10  N 0 1 N N N -3.409 -0.662  4.480  -2.809  3.187  3.636  VAL 10 N    polymer     1 1 Y Y N 69  
PRD_002561 C46  C46  C 0 1 N N S -3.239 0.828   4.460  -2.293  2.123  4.519  VAL 10 CA   polymer     1 1 Y N N 70  
PRD_002561 C47  C47  C 0 1 N N N -2.174 1.199   3.425  -2.734  0.785  3.985  VAL 10 C    polymer     1 1 Y N Y 71  
PRD_002561 O15  O15  O 0 1 N N N -0.971 1.175   3.628  -3.911  0.542  3.864  VAL 10 O    polymer     1 1 Y N Y 72  
PRD_002561 C48  C48  C 0 1 N N N -2.962 1.418   5.960  -2.847  2.317  5.932  VAL 10 CB   polymer     1 1 N N N 73  
PRD_002561 C49  C49  C 0 1 N N N -4.201 1.421   6.881  -2.183  1.319  6.883  VAL 10 CG1  polymer     1 1 N N N 74  
PRD_002561 C50  C50  C 0 1 N N N -1.775 0.670   6.666  -2.554  3.743  6.403  VAL 10 CG2  polymer     1 1 N N N 75  
PRD_002561 C51  C51  C 0 1 N N N 1.817  3.005   -1.132 7.765   -1.196 -0.200 FTT 11 C1   non-polymer 2 2 N N N 76  
PRD_002561 C52  C52  C 0 1 N N N 1.781  4.493   -0.848 9.151   -0.963 0.345  FTT 11 C2   non-polymer 2 2 N N N 77  
PRD_002561 C53  C53  C 0 1 N N R 2.026  4.798   0.680  9.989   -0.217 -0.696 FTT 11 C3   non-polymer 2 2 N N N 78  
PRD_002561 C54  C54  C 0 1 N N N 3.382  4.309   1.281  11.354  0.130  -0.098 FTT 11 C4   non-polymer 2 2 N N N 79  
PRD_002561 C55  C55  C 0 1 N N N 3.481  4.443   2.845  12.144  0.983  -1.092 FTT 11 C5   non-polymer 2 2 N N N 80  
PRD_002561 C56  C56  C 0 1 N N N 2.588  3.542   3.674  13.509  1.329  -0.494 FTT 11 C6   non-polymer 2 2 N N N 81  
PRD_002561 C57  C57  C 0 1 N N N 2.929  3.588   5.156  14.300  2.182  -1.488 FTT 11 C7   non-polymer 2 2 N N N 82  
PRD_002561 C58  C58  C 0 1 N N N 1.975  2.835   6.079  15.665  2.528  -0.890 FTT 11 C8   non-polymer 2 2 N N N 83  
PRD_002561 C59  C59  C 0 1 N N N 1.959  3.200   7.588  16.456  3.382  -1.884 FTT 11 C9   non-polymer 2 2 N N N 84  
PRD_002561 C60  C60  C 0 1 N N N 0.874  2.431   8.328  17.821  3.728  -1.286 FTT 11 C10  non-polymer 2 2 N N N 85  
PRD_002561 C61  C61  C 0 1 N N N 0.731  2.795   9.899  18.612  4.581  -2.280 FTT 11 C11  non-polymer 2 2 N N N 86  
PRD_002561 C62  C62  C 0 1 N N N -0.328 2.081   10.605 19.977  4.927  -1.682 FTT 11 C12  non-polymer 2 2 N N N 87  
PRD_002561 C63  C63  C 0 1 N N N -0.065 2.203   12.182 20.767  5.780  -2.676 FTT 11 C13  non-polymer 2 2 N N N 88  
PRD_002561 C64  C64  C 0 1 N N N -1.211 1.517   13.003 22.132  6.126  -2.078 FTT 11 C14  non-polymer 2 2 N N N 89  
PRD_002561 O16  O16  O 0 1 N N N 1.205  2.115   -0.426 7.476   -0.803 -1.311 FTT 11 O2   non-polymer 2 2 N N N 90  
PRD_002561 O17  O17  O 0 1 N N N 1.815  6.152   0.705  10.169  -1.045 -1.846 FTT 11 O3   non-polymer 2 2 N N N 91  
PRD_002561 H1   H1   H 0 1 N N N 2.658  3.405   -2.906 7.076   -2.150 1.437  LEU 1  H    polymer     1 1 Y Y N 92  
PRD_002561 H2   H2   H 0 1 N N N 3.318  1.432   -3.683 5.207   -1.220 -0.604 LEU 1  HA   polymer     1 1 Y N N 93  
PRD_002561 H3   H3   H 0 1 N N N 3.960  0.730   -0.810 5.867   -4.175 -0.225 LEU 1  HB2  polymer     1 1 N N N 94  
PRD_002561 H4   H4   H 0 1 N N N 4.643  -0.019  -2.292 4.471   -3.562 -1.142 LEU 1  HB3  polymer     1 1 N N N 95  
PRD_002561 H5   H5   H 0 1 N N N 4.914  2.939   -1.670 7.378   -2.851 -1.733 LEU 1  HG   polymer     1 1 N N N 96  
PRD_002561 H6   H6   H 0 0 N N N 7.167  2.313   -0.810 5.474   -4.775 -3.142 LEU 1  HD11 polymer     1 1 N N N 97  
PRD_002561 H7   H7   H 0 0 N N N 5.872  1.548   0.172  7.106   -4.336 -3.700 LEU 1  HD12 polymer     1 1 N N N 98  
PRD_002561 H8   H8   H 0 0 N N N 6.773  0.576   -1.040 6.898   -5.242 -2.182 LEU 1  HD13 polymer     1 1 N N N 99  
PRD_002561 H9   H9   H 0 0 N N N 6.788  2.680   -3.278 4.785   -2.377 -3.271 LEU 1  HD21 polymer     1 1 N N N 100 
PRD_002561 H10  H10  H 0 0 N N N 6.416  0.930   -3.436 5.718   -1.135 -2.402 LEU 1  HD22 polymer     1 1 N N N 101 
PRD_002561 H11  H11  H 0 0 N N N 5.238  2.155   -4.018 6.417   -1.938 -3.829 LEU 1  HD23 polymer     1 1 N N N 102 
PRD_002561 H12  H12  H 0 1 N N N 0.616  1.530   -3.803 2.906   -2.488 -0.003 DGL 2  H    polymer     1 1 Y Y N 103 
PRD_002561 H13  H13  H 0 1 N N N -0.212 -1.202  -3.936 2.577   -1.906 2.839  DGL 2  HA   polymer     1 1 Y N N 104 
PRD_002561 H14  H14  H 0 1 N N N -0.839 0.738   -5.368 1.507   -4.136 3.277  DGL 2  HB2  polymer     1 1 N N N 105 
PRD_002561 H15  H15  H 0 1 N N N -2.261 -0.181  -4.767 2.059   -4.677 1.674  DGL 2  HB3  polymer     1 1 N N N 106 
PRD_002561 H16  H16  H 0 1 N N N -2.819 2.136   -4.756 4.408   -4.234 2.333  DGL 2  HG2  polymer     1 1 N N N 107 
PRD_002561 H17  H17  H 0 1 N N N -2.619 1.602   -3.052 3.856   -3.692 3.936  DGL 2  HG3  polymer     1 1 N N N 108 
PRD_002561 H18  H18  H 0 1 N N N -0.574 4.378   -2.792 4.691   -7.229 4.430  DGL 2  HE2  polymer     1 1 N N N 109 
PRD_002561 H19  H19  H 0 1 N N N -0.538 1.216   -1.304 -0.001  -2.517 3.333  2TL 3  H    polymer     1 1 Y Y N 110 
PRD_002561 H20  H20  H 0 1 N N N -2.840 -0.104  -0.009 -1.419  -1.062 1.235  2TL 3  HA   polymer     1 1 Y N N 111 
PRD_002561 H21  H21  H 0 1 N N N -0.742 1.706   1.316  -3.363  -1.299 2.855  2TL 3  HB   polymer     1 1 N N N 112 
PRD_002561 H22  H22  H 0 0 N N N -2.287 3.615   0.925  -1.188  -2.566 4.581  2TL 3  HG21 polymer     1 1 N N N 113 
PRD_002561 H23  H23  H 0 0 N N N -1.748 2.924   -0.643 -2.822  -2.125 5.130  2TL 3  HG22 polymer     1 1 N N N 114 
PRD_002561 H24  H24  H 0 0 N N N -3.389 2.552   -0.014 -2.607  -3.408 3.915  2TL 3  HG23 polymer     1 1 N N N 115 
PRD_002561 H25  H25  H 0 1 N N N 0.651  -0.071  0.494  -2.042  -2.344 -0.586 28J 4  H    polymer     1 1 Y Y N 116 
PRD_002561 H26  H26  H 0 1 N N N 0.998  -2.112  2.470  -3.878  -4.521 0.112  28J 4  HA   polymer     1 1 Y N N 117 
PRD_002561 H27  H27  H 0 1 N N N 2.867  -0.715  0.531  -1.376  -5.125 -1.529 28J 4  H22  polymer     1 1 N N N 118 
PRD_002561 H28  H28  H 0 1 N N N 1.886  0.580   2.438  -0.721  -6.534 0.403  28J 4  H23  polymer     1 1 N N N 119 
PRD_002561 H29  H29  H 0 1 N N N 2.534  -0.641  3.585  -0.857  -4.824 0.877  28J 4  H24  polymer     1 1 N N N 120 
PRD_002561 H30  H30  H 0 1 N N N 3.661  0.365   2.612  -2.152  -5.971 1.299  28J 4  H25  polymer     1 1 N N N 121 
PRD_002561 H31  H31  H 0 1 N N N 3.634  -2.633  2.774  -3.611  -6.915 -0.472 28J 4  H26  polymer     1 1 N N N 122 
PRD_002561 H32  H32  H 0 1 N N N 3.755  -2.999  1.019  -3.424  -6.394 -2.164 28J 4  H27  polymer     1 1 N N N 123 
PRD_002561 H33  H33  H 0 1 N N N 5.929  -2.351  1.953  -1.454  -8.071 -0.547 28J 4  H28  polymer     1 1 N N N 124 
PRD_002561 H34  H34  H 0 1 N N N 5.358  -1.152  0.744  -2.460  -8.629 -1.905 28J 4  H29  polymer     1 1 N N N 125 
PRD_002561 H35  H35  H 0 1 N N N 5.238  -0.786  2.498  -1.149  -7.459 -2.190 28J 4  H30  polymer     1 1 N N N 126 
PRD_002561 H36  H36  H 0 1 N N N 1.526  -2.270  -1.156 -5.561  -3.443 -1.156 DLE 5  H    polymer     1 1 Y Y N 127 
PRD_002561 H37  H37  H 0 1 N N N 1.941  -5.025  -1.416 -5.659  -3.995 -3.882 DLE 5  HA   polymer     1 1 Y N N 128 
PRD_002561 H38  H38  H 0 1 N N N 0.933  -4.433  -3.815 -3.540  -2.697 -4.070 DLE 5  HB2  polymer     1 1 N N N 129 
PRD_002561 H39  H39  H 0 1 N N N 0.994  -2.751  -3.186 -4.863  -1.930 -4.982 DLE 5  HB3  polymer     1 1 N N N 130 
PRD_002561 H40  H40  H 0 1 N N N 3.425  -3.070  -2.743 -5.294  -0.481 -2.931 DLE 5  HG   polymer     1 1 N N N 131 
PRD_002561 H41  H41  H 0 0 N N N 4.055  -3.004  -5.129 -4.130  -1.966 -1.307 DLE 5  HD11 polymer     1 1 N N N 132 
PRD_002561 H42  H42  H 0 0 N N N 2.463  -3.703  -5.579 -2.582  -1.616 -2.112 DLE 5  HD12 polymer     1 1 N N N 133 
PRD_002561 H43  H43  H 0 0 N N N 2.550  -2.062  -4.855 -3.466  -0.315 -1.279 DLE 5  HD13 polymer     1 1 N N N 134 
PRD_002561 H44  H44  H 0 0 N N N 4.490  -5.076  -3.796 -4.043  0.343  -4.907 DLE 5  HD21 polymer     1 1 N N N 135 
PRD_002561 H45  H45  H 0 0 N N N 3.314  -5.573  -2.533 -3.383  1.027  -3.402 DLE 5  HD22 polymer     1 1 N N N 136 
PRD_002561 H46  H46  H 0 0 N N N 2.870  -5.691  -4.269 -2.534  -0.306 -4.223 DLE 5  HD23 polymer     1 1 N N N 137 
PRD_002561 H47  H47  H 0 1 N N N -1.167 -3.419  -0.717 -6.205  -0.658 -4.068 DSN 6  H    polymer     1 1 Y Y N 138 
PRD_002561 H48  H48  H 0 1 N N N -2.859 -5.599  -1.701 -8.741  -0.853 -2.551 DSN 6  HA   polymer     1 1 Y N N 139 
PRD_002561 H49  H49  H 0 1 N N N -4.619 -4.230  -0.715 -9.198  -1.764 -4.853 DSN 6  HB2  polymer     1 1 N N N 140 
PRD_002561 H50  H50  H 0 1 N N N -3.358 -3.125  -0.073 -10.119 -0.283 -4.494 DSN 6  HB3  polymer     1 1 N N N 141 
PRD_002561 H51  H51  H 0 1 N N N -2.832 -2.554  -2.158 -9.038  -0.166 -6.621 DSN 6  HG   polymer     1 1 N N N 142 
PRD_002561 H52  H52  H 0 1 N N N -0.760 -6.031  0.737  -9.525  1.277  -1.869 LEU 7  H    polymer     1 1 Y Y N 143 
PRD_002561 H53  H53  H 0 1 N N N -2.328 -7.898  2.401  -7.569  3.385  -2.689 LEU 7  HA   polymer     1 1 Y N N 144 
PRD_002561 H54  H54  H 0 1 N N N 0.570  -7.091  2.009  -10.606 3.699  -2.590 LEU 7  HB2  polymer     1 1 N N N 145 
PRD_002561 H55  H55  H 0 1 N N N 0.035  -8.374  3.147  -9.449  5.024  -2.861 LEU 7  HB3  polymer     1 1 N N N 146 
PRD_002561 H56  H56  H 0 1 N N N 0.018  -8.454  0.098  -9.685  2.537  -4.614 LEU 7  HG   polymer     1 1 N N N 147 
PRD_002561 H57  H57  H 0 0 N N N 1.580  -10.354 0.484  -10.590 5.401  -5.150 LEU 7  HD11 polymer     1 1 N N N 148 
PRD_002561 H58  H58  H 0 0 N N N 2.193  -8.819  1.186  -10.761 4.010  -6.247 LEU 7  HD12 polymer     1 1 N N N 149 
PRD_002561 H59  H59  H 0 0 N N N 1.469  -10.068 2.254  -11.680 4.060  -4.724 LEU 7  HD13 polymer     1 1 N N N 150 
PRD_002561 H60  H60  H 0 0 N N N -0.841 -10.767 0.304  -7.433  3.575  -4.566 LEU 7  HD21 polymer     1 1 N N N 151 
PRD_002561 H61  H61  H 0 0 N N N -1.027 -10.539 2.075  -8.224  3.835  -6.140 LEU 7  HD22 polymer     1 1 N N N 152 
PRD_002561 H62  H62  H 0 0 N N N -2.020 -9.569  0.936  -8.154  5.157  -4.949 LEU 7  HD23 polymer     1 1 N N N 153 
PRD_002561 H63  H63  H 0 1 N N N -0.671 -4.648  2.799  -7.010  4.868  -0.935 LEU 8  H    polymer     1 1 Y Y N 154 
PRD_002561 H64  H64  H 0 1 N N N -0.723 -4.935  5.700  -8.342  5.631  1.260  LEU 8  HA   polymer     1 1 Y N N 155 
PRD_002561 H65  H65  H 0 1 N N N 0.958  -3.654  4.118  -8.391  3.833  2.915  LEU 8  HB2  polymer     1 1 N N N 156 
PRD_002561 H66  H66  H 0 1 N N N -0.225 -2.319  4.330  -9.220  3.274  1.443  LEU 8  HB3  polymer     1 1 N N N 157 
PRD_002561 H67  H67  H 0 1 N N N -0.067 -2.716  6.873  -6.314  2.688  2.170  LEU 8  HG   polymer     1 1 N N N 158 
PRD_002561 H68  H68  H 0 0 N N N 1.957  -3.828  7.829  -8.792  0.905  2.147  LEU 8  HD11 polymer     1 1 N N N 159 
PRD_002561 H69  H69  H 0 0 N N N 0.898  -4.991  6.961  -7.128  0.366  2.479  LEU 8  HD12 polymer     1 1 N N N 160 
PRD_002561 H70  H70  H 0 0 N N N 2.409  -4.403  6.188  -7.942  1.483  3.600  LEU 8  HD13 polymer     1 1 N N N 161 
PRD_002561 H71  H71  H 0 0 N N N 2.087  -1.614  7.276  -6.777  2.858  -0.280 LEU 8  HD21 polymer     1 1 N N N 162 
PRD_002561 H72  H72  H 0 0 N N N 2.565  -1.933  5.575  -6.381  1.194  0.214  LEU 8  HD22 polymer     1 1 N N N 163 
PRD_002561 H73  H73  H 0 0 N N N 1.178  -0.849  5.929  -8.073  1.651  -0.099 LEU 8  HD23 polymer     1 1 N N N 164 
PRD_002561 H74  H74  H 0 1 N N N -2.922 -3.687  3.275  -6.478  4.020  3.338  DSN 9  H    polymer     1 1 Y Y N 165 
PRD_002561 H75  H75  H 0 1 N N N -4.985 -3.218  5.273  -4.528  5.841  3.759  DSN 9  HA   polymer     1 1 Y N N 166 
PRD_002561 H76  H76  H 0 1 N N N -6.449 -2.779  3.327  -3.751  4.218  1.294  DSN 9  HB2  polymer     1 1 N N N 167 
PRD_002561 H77  H77  H 0 1 N N N -5.032 -3.024  2.250  -3.984  5.981  1.387  DSN 9  HB3  polymer     1 1 N N N 168 
PRD_002561 H78  H78  H 0 1 N N N -6.243 -4.958  2.596  -1.680  5.375  1.575  DSN 9  HG   polymer     1 1 N N N 169 
PRD_002561 H79  H79  H 0 1 N N N -2.586 -1.221  4.577  -2.351  3.436  2.818  VAL 10 H    polymer     1 1 Y Y N 170 
PRD_002561 H80  H80  H 0 1 N N N -4.190 1.270   4.126  -1.204  2.165  4.544  VAL 10 HA   polymer     1 1 Y N N 171 
PRD_002561 H81  H81  H 0 1 N N N -2.650 2.464   5.828  -3.925  2.151  5.926  VAL 10 HB   polymer     1 1 N N N 172 
PRD_002561 H82  H82  H 0 0 N N N -3.927 1.831   7.864  -1.106  1.485  6.889  VAL 10 HG11 polymer     1 1 N N N 173 
PRD_002561 H83  H83  H 0 0 N N N -4.990 2.042   6.432  -2.578  1.458  7.889  VAL 10 HG12 polymer     1 1 N N N 174 
PRD_002561 H84  H84  H 0 0 N N N -4.569 0.392   7.003  -2.392  0.303  6.547  VAL 10 HG13 polymer     1 1 N N N 175 
PRD_002561 H85  H85  H 0 0 N N N -1.619 1.093   7.669  -3.027  4.454  5.726  VAL 10 HG21 polymer     1 1 N N N 176 
PRD_002561 H86  H86  H 0 0 N N N -2.016 -0.400  6.753  -2.948  3.882  7.410  VAL 10 HG22 polymer     1 1 N N N 177 
PRD_002561 H87  H87  H 0 0 N N N -0.858 0.792   6.070  -1.477  3.909  6.409  VAL 10 HG23 polymer     1 1 N N N 178 
PRD_002561 H88  H88  H 0 1 N N N 2.564  4.989   -1.441 9.088   -0.367 1.255  FTT 11 H21  non-polymer 2 2 N N N 179 
PRD_002561 H89  H89  H 0 1 N N N 0.796  4.888   -1.138 9.619   -1.921 0.569  FTT 11 H22  non-polymer 2 2 N N N 180 
PRD_002561 H90  H90  H 0 1 N N N 1.225  4.292   1.239  9.476   0.701  -0.985 FTT 11 H3   non-polymer 2 2 N N N 181 
PRD_002561 H91  H91  H 0 1 N N N 3.514  3.249   1.017  11.214  0.687  0.829  FTT 11 H41  non-polymer 2 2 N N N 182 
PRD_002561 H92  H92  H 0 1 N N N 4.192  4.903   0.832  11.903  -0.789 0.110  FTT 11 H42  non-polymer 2 2 N N N 183 
PRD_002561 H93  H93  H 0 1 N N N 4.522  4.231   3.130  12.284  0.426  -2.018 FTT 11 H51  non-polymer 2 2 N N N 184 
PRD_002561 H94  H94  H 0 1 N N N 3.234  5.483   3.105  11.595  1.901  -1.299 FTT 11 H52  non-polymer 2 2 N N N 185 
PRD_002561 H95  H95  H 0 1 N N N 1.544  3.862   3.542  13.370  1.886  0.433  FTT 11 H61  non-polymer 2 2 N N N 186 
PRD_002561 H96  H96  H 0 1 N N N 2.702  2.508   3.318  14.059  0.411  -0.286 FTT 11 H62  non-polymer 2 2 N N N 187 
PRD_002561 H97  H97  H 0 1 N N N 3.933  3.158   5.285  14.440  1.625  -2.414 FTT 11 H71  non-polymer 2 2 N N N 188 
PRD_002561 H98  H98  H 0 1 N N N 2.939  4.643   5.468  13.751  3.101  -1.696 FTT 11 H72  non-polymer 2 2 N N N 189 
PRD_002561 H99  H99  H 0 1 N N N 0.957  2.997   5.695  15.525  3.086  0.037  FTT 11 H81  non-polymer 2 2 N N N 190 
PRD_002561 H100 H100 H 0 1 N N N 2.229  1.767   6.006  16.214  1.610  -0.682 FTT 11 H82  non-polymer 2 2 N N N 191 
PRD_002561 H101 H101 H 0 1 N N N 2.937  2.953   8.027  16.596  2.824  -2.810 FTT 11 H91  non-polymer 2 2 N N N 192 
PRD_002561 H102 H102 H 0 1 N N N 1.771  4.279   7.694  15.907  4.300  -2.092 FTT 11 H92  non-polymer 2 2 N N N 193 
PRD_002561 H103 H103 H 0 0 N N N -0.088 2.643   7.839  17.681  4.285  -0.359 FTT 11 H101 non-polymer 2 2 N N N 194 
PRD_002561 H104 H104 H 0 0 N N N 1.099  1.357   8.245  18.370  2.809  -1.078 FTT 11 H102 non-polymer 2 2 N N N 195 
PRD_002561 H105 H105 H 0 0 N N N 1.687  2.562   10.391 18.751  4.024  -3.206 FTT 11 H111 non-polymer 2 2 N N N 196 
PRD_002561 H106 H106 H 0 0 N N N 0.529  3.873   9.982  18.062  5.499  -2.487 FTT 11 H112 non-polymer 2 2 N N N 197 
PRD_002561 H107 H107 H 0 0 N N N -1.303 2.525   10.357 19.837  5.484  -0.755 FTT 11 H121 non-polymer 2 2 N N N 198 
PRD_002561 H108 H108 H 0 0 N N N -0.321 1.022   10.309 20.526  4.009  -1.474 FTT 11 H122 non-polymer 2 2 N N N 199 
PRD_002561 H109 H109 H 0 0 N N N 0.891  1.716   12.425 20.907  5.223  -3.602 FTT 11 H131 non-polymer 2 2 N N N 200 
PRD_002561 H110 H110 H 0 0 N N N -0.015 3.267   12.456 20.218  6.699  -2.884 FTT 11 H132 non-polymer 2 2 N N N 201 
PRD_002561 H111 H111 H 0 0 N N N -1.003 1.617   14.078 22.696  6.734  -2.786 FTT 11 H141 non-polymer 2 2 N N N 202 
PRD_002561 H112 H112 H 0 0 N N N -2.170 2.002   12.769 21.993  6.684  -1.151 FTT 11 H142 non-polymer 2 2 N N N 203 
PRD_002561 H113 H113 H 0 0 N N N -1.264 0.451   12.738 22.681  5.208  -1.870 FTT 11 H143 non-polymer 2 2 N N N 204 
PRD_002561 H114 H114 H 0 1 N N N 1.934  6.475   1.590  10.620  -1.881 -1.662 FTT 11 HO3  non-polymer 2 2 N N N 205 
# 
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_002561 N1  C1   SING N N 1   
PRD_002561 N1  H1   SING N N 2   
PRD_002561 C1  C2   SING N N 3   
PRD_002561 C1  C3   SING N N 4   
PRD_002561 C1  H2   SING N N 5   
PRD_002561 C2  O1   DOUB N N 6   
PRD_002561 C3  C4   SING N N 7   
PRD_002561 C3  H3   SING N N 8   
PRD_002561 C3  H4   SING N N 9   
PRD_002561 C4  C5   SING N N 10  
PRD_002561 C4  C6   SING N N 11  
PRD_002561 C4  H5   SING N N 12  
PRD_002561 C5  H6   SING N N 13  
PRD_002561 C5  H7   SING N N 14  
PRD_002561 C5  H8   SING N N 15  
PRD_002561 C6  H9   SING N N 16  
PRD_002561 C6  H10  SING N N 17  
PRD_002561 C6  H11  SING N N 18  
PRD_002561 N2  C7   SING N N 19  
PRD_002561 N2  H12  SING N N 20  
PRD_002561 C7  C8   SING N N 21  
PRD_002561 C7  C9   SING N N 22  
PRD_002561 C7  H13  SING N N 23  
PRD_002561 C8  O2   DOUB N N 24  
PRD_002561 C9  C10  SING N N 25  
PRD_002561 C9  H14  SING N N 26  
PRD_002561 C9  H15  SING N N 27  
PRD_002561 C10 C11  SING N N 28  
PRD_002561 C10 H16  SING N N 29  
PRD_002561 C10 H17  SING N N 30  
PRD_002561 C11 O3   DOUB N N 31  
PRD_002561 C11 O4   SING N N 32  
PRD_002561 O4  H18  SING N N 33  
PRD_002561 N3  C12  SING N N 34  
PRD_002561 C12 C13  SING N N 35  
PRD_002561 C12 C15  SING N N 36  
PRD_002561 C13 O5   SING N N 37  
PRD_002561 C13 C14  SING N N 38  
PRD_002561 C15 O6   DOUB N N 39  
PRD_002561 N3  H19  SING N N 40  
PRD_002561 C12 H20  SING N N 41  
PRD_002561 C13 H21  SING N N 42  
PRD_002561 C14 H22  SING N N 43  
PRD_002561 C14 H23  SING N N 44  
PRD_002561 C14 H24  SING N N 45  
PRD_002561 C18 C17  SING N N 46  
PRD_002561 C17 C19  SING N N 47  
PRD_002561 C17 C16  SING N N 48  
PRD_002561 C19 C20  SING N N 49  
PRD_002561 C16 N4   SING N N 50  
PRD_002561 C16 C21  SING N N 51  
PRD_002561 C21 O7   DOUB N N 52  
PRD_002561 N4  H25  SING N N 53  
PRD_002561 C16 H26  SING N N 54  
PRD_002561 C17 H27  SING N N 55  
PRD_002561 C18 H28  SING N N 56  
PRD_002561 C18 H29  SING N N 57  
PRD_002561 C18 H30  SING N N 58  
PRD_002561 C19 H31  SING N N 59  
PRD_002561 C19 H32  SING N N 60  
PRD_002561 C20 H33  SING N N 61  
PRD_002561 C20 H34  SING N N 62  
PRD_002561 C20 H35  SING N N 63  
PRD_002561 N5  C22  SING N N 64  
PRD_002561 N5  H36  SING N N 65  
PRD_002561 C22 C23  SING N N 66  
PRD_002561 C22 C27  SING N N 67  
PRD_002561 C22 H37  SING N N 68  
PRD_002561 C23 C24  SING N N 69  
PRD_002561 C23 H38  SING N N 70  
PRD_002561 C23 H39  SING N N 71  
PRD_002561 C24 C25  SING N N 72  
PRD_002561 C24 C26  SING N N 73  
PRD_002561 C24 H40  SING N N 74  
PRD_002561 C25 H41  SING N N 75  
PRD_002561 C25 H42  SING N N 76  
PRD_002561 C25 H43  SING N N 77  
PRD_002561 C26 H44  SING N N 78  
PRD_002561 C26 H45  SING N N 79  
PRD_002561 C26 H46  SING N N 80  
PRD_002561 C27 O8   DOUB N N 81  
PRD_002561 N6  C28  SING N N 82  
PRD_002561 N6  H47  SING N N 83  
PRD_002561 C28 C29  SING N N 84  
PRD_002561 C28 C30  SING N N 85  
PRD_002561 C28 H48  SING N N 86  
PRD_002561 C29 O9   DOUB N N 87  
PRD_002561 C30 O10  SING N N 88  
PRD_002561 C30 H49  SING N N 89  
PRD_002561 C30 H50  SING N N 90  
PRD_002561 O10 H51  SING N N 91  
PRD_002561 N7  C31  SING N N 92  
PRD_002561 N7  H52  SING N N 93  
PRD_002561 C31 C32  SING N N 94  
PRD_002561 C31 C33  SING N N 95  
PRD_002561 C31 H53  SING N N 96  
PRD_002561 C32 O11  DOUB N N 97  
PRD_002561 C33 C34  SING N N 98  
PRD_002561 C33 H54  SING N N 99  
PRD_002561 C33 H55  SING N N 100 
PRD_002561 C34 C35  SING N N 101 
PRD_002561 C34 C36  SING N N 102 
PRD_002561 C34 H56  SING N N 103 
PRD_002561 C35 H57  SING N N 104 
PRD_002561 C35 H58  SING N N 105 
PRD_002561 C35 H59  SING N N 106 
PRD_002561 C36 H60  SING N N 107 
PRD_002561 C36 H61  SING N N 108 
PRD_002561 C36 H62  SING N N 109 
PRD_002561 N8  C37  SING N N 110 
PRD_002561 N8  H63  SING N N 111 
PRD_002561 C37 C38  SING N N 112 
PRD_002561 C37 C39  SING N N 113 
PRD_002561 C37 H64  SING N N 114 
PRD_002561 C38 O12  DOUB N N 115 
PRD_002561 C39 C40  SING N N 116 
PRD_002561 C39 H65  SING N N 117 
PRD_002561 C39 H66  SING N N 118 
PRD_002561 C40 C41  SING N N 119 
PRD_002561 C40 C42  SING N N 120 
PRD_002561 C40 H67  SING N N 121 
PRD_002561 C41 H68  SING N N 122 
PRD_002561 C41 H69  SING N N 123 
PRD_002561 C41 H70  SING N N 124 
PRD_002561 C42 H71  SING N N 125 
PRD_002561 C42 H72  SING N N 126 
PRD_002561 C42 H73  SING N N 127 
PRD_002561 N9  C43  SING N N 128 
PRD_002561 N9  H74  SING N N 129 
PRD_002561 C43 C44  SING N N 130 
PRD_002561 C43 C45  SING N N 131 
PRD_002561 C43 H75  SING N N 132 
PRD_002561 C44 O13  DOUB N N 133 
PRD_002561 C45 O14  SING N N 134 
PRD_002561 C45 H76  SING N N 135 
PRD_002561 C45 H77  SING N N 136 
PRD_002561 O14 H78  SING N N 137 
PRD_002561 N10 C46  SING N N 138 
PRD_002561 N10 H79  SING N N 139 
PRD_002561 C46 C47  SING N N 140 
PRD_002561 C46 C48  SING N N 141 
PRD_002561 C46 H80  SING N N 142 
PRD_002561 C47 O15  DOUB N N 143 
PRD_002561 C48 C49  SING N N 144 
PRD_002561 C48 C50  SING N N 145 
PRD_002561 C48 H81  SING N N 146 
PRD_002561 C49 H82  SING N N 147 
PRD_002561 C49 H83  SING N N 148 
PRD_002561 C49 H84  SING N N 149 
PRD_002561 C50 H85  SING N N 150 
PRD_002561 C50 H86  SING N N 151 
PRD_002561 C50 H87  SING N N 152 
PRD_002561 C51 C52  SING N N 153 
PRD_002561 C51 O16  DOUB N N 154 
PRD_002561 C52 C53  SING N N 155 
PRD_002561 C52 H88  SING N N 156 
PRD_002561 C52 H89  SING N N 157 
PRD_002561 C53 C54  SING N N 158 
PRD_002561 C53 O17  SING N N 159 
PRD_002561 C53 H90  SING N N 160 
PRD_002561 C54 C55  SING N N 161 
PRD_002561 C54 H91  SING N N 162 
PRD_002561 C54 H92  SING N N 163 
PRD_002561 C55 C56  SING N N 164 
PRD_002561 C55 H93  SING N N 165 
PRD_002561 C55 H94  SING N N 166 
PRD_002561 C56 C57  SING N N 167 
PRD_002561 C56 H95  SING N N 168 
PRD_002561 C56 H96  SING N N 169 
PRD_002561 C57 C58  SING N N 170 
PRD_002561 C57 H97  SING N N 171 
PRD_002561 C57 H98  SING N N 172 
PRD_002561 C58 C59  SING N N 173 
PRD_002561 C58 H99  SING N N 174 
PRD_002561 C58 H100 SING N N 175 
PRD_002561 C59 C60  SING N N 176 
PRD_002561 C59 H101 SING N N 177 
PRD_002561 C59 H102 SING N N 178 
PRD_002561 C60 C61  SING N N 179 
PRD_002561 C60 H103 SING N N 180 
PRD_002561 C60 H104 SING N N 181 
PRD_002561 C61 C62  SING N N 182 
PRD_002561 C61 H105 SING N N 183 
PRD_002561 C61 H106 SING N N 184 
PRD_002561 C62 C63  SING N N 185 
PRD_002561 C62 H107 SING N N 186 
PRD_002561 C62 H108 SING N N 187 
PRD_002561 C63 C64  SING N N 188 
PRD_002561 C63 H109 SING N N 189 
PRD_002561 C63 H110 SING N N 190 
PRD_002561 C64 H111 SING N N 191 
PRD_002561 C64 H112 SING N N 192 
PRD_002561 C64 H113 SING N N 193 
PRD_002561 O17 H114 SING N N 194 
PRD_002561 C2  N2   SING N N 195 
PRD_002561 C8  N3   SING N N 196 
PRD_002561 C15 N4   SING N N 197 
PRD_002561 O5  C47  SING N N 198 
PRD_002561 C21 N5   SING N N 199 
PRD_002561 C27 N6   SING N N 200 
PRD_002561 C29 N7   SING N N 201 
PRD_002561 C32 N8   SING N N 202 
PRD_002561 C38 N9   SING N N 203 
PRD_002561 C44 N10  SING N N 204 
PRD_002561 N1  C51  SING N N 205 
# 
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_002561 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C" 
PRD_002561 SMILES           CACTVS               3.385 "CCCCCCCCCCC[CH](O)CC(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC1=O)[CH](C)CC)C(C)C"                       
PRD_002561 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O"    
PRD_002561 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002561 
_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        "(4~{R})-5-[[(3~{S},6~{R},9~{S},12~{S},15~{R},18~{R},21~{R},24~{R},25~{R})-21-[(2~{S})-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2~{S})-4-methyl-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]pentanoyl]amino]-5-oxidanylidene-pentanoic acid" 
# 
