data_PRDCC_000280
# 
_chem_comp.id                                    PRD_000280 
_chem_comp.name                                  "HIV ENTRY INHIBITOR PIE1" 
_chem_comp.formula                               "C80 H118 N22 O22 S2" 
_chem_comp.formula_weight                        1804.057 
_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_000280 N1   N1   N 0 1 N N N ?      ?      ?       17.269  -0.282  3.498  DLY 1  N    polymer 1 1 1   ? ? ? 
PRD_000280 C1   C1   C 0 1 N N R ?      ?      ?       16.112  0.456   2.976  DLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_000280 C2   C2   C 0 1 N N N ?      ?      ?       15.088  -0.518  2.453  DLY 1  C    polymer 1 1 3   ? ? ? 
PRD_000280 O1   O1   O 0 1 N N N ?      ?      ?       15.110  -1.674  2.818  DLY 1  O    polymer 1 1 4   ? ? ? 
PRD_000280 C3   C3   C 0 1 N N N ?      ?      ?       15.493  1.293   4.097  DLY 1  CB   polymer 1 1 5   ? ? ? 
PRD_000280 C4   C4   C 0 1 N N N ?      ?      ?       16.490  2.365   4.543  DLY 1  CG   polymer 1 1 6   ? ? ? 
PRD_000280 C5   C5   C 0 1 N N N ?      ?      ?       15.871  3.202   5.664  DLY 1  CD   polymer 1 1 7   ? ? ? 
PRD_000280 C6   C6   C 0 1 N N N ?      ?      ?       16.867  4.274   6.110  DLY 1  CE   polymer 1 1 8   ? ? ? 
PRD_000280 N2   N2   N 0 1 N N N ?      ?      ?       16.273  5.078   7.187  DLY 1  NZ   polymer 1 1 9   ? ? ? 
PRD_000280 N3   N3   N 0 1 N N N 1.194  18.204 -33.998 14.148  -0.105  1.580  DLY 2  N    polymer 1 1 10  ? ? ? 
PRD_000280 C7   C7   C 0 1 N N R 2.518  17.851 -33.398 13.153  -1.052  1.072  DLY 2  CA   polymer 1 1 11  ? ? ? 
PRD_000280 C8   C8   C 0 1 N N N 2.527  16.478 -32.724 11.916  -0.303  0.649  DLY 2  C    polymer 1 1 12  ? ? ? 
PRD_000280 O2   O2   O 0 1 N N N 2.100  15.482 -33.313 11.870  0.904   0.762  DLY 2  O    polymer 1 1 13  ? ? ? 
PRD_000280 C9   C9   C 0 1 N N N 3.631  17.927 -34.454 13.731  -1.802  -0.130 DLY 2  CB   polymer 1 1 14  ? ? ? 
PRD_000280 C10  C10  C 0 1 N N N 4.071  19.343 -34.806 14.912  -2.661  0.324  DLY 2  CG   polymer 1 1 15  ? ? ? 
PRD_000280 C11  C11  C 0 1 N N N 5.364  19.335 -35.608 15.490  -3.411  -0.878 DLY 2  CD   polymer 1 1 16  ? ? ? 
PRD_000280 C12  C12  C 0 1 N N N 5.884  20.752 -35.843 16.671  -4.270  -0.424 DLY 2  CE   polymer 1 1 17  ? ? ? 
PRD_000280 N4   N4   N 0 1 N N N 7.186  20.768 -36.580 17.226  -4.990  -1.578 DLY 2  NZ   polymer 1 1 18  ? ? ? 
PRD_000280 N5   N5   N 0 1 N N N 3.059  16.439 -31.502 10.861  -0.974  0.147  GLY 3  N    polymer 1 1 19  ? ? ? 
PRD_000280 C13  C13  C 0 1 N N N 3.156  15.222 -30.694 9.658   -0.245  -0.264 GLY 3  CA   polymer 1 1 20  ? ? ? 
PRD_000280 C14  C14  C 0 1 N N N 4.329  14.329 -31.122 8.634   -1.220  -0.787 GLY 3  C    polymer 1 1 21  ? ? ? 
PRD_000280 O3   O3   O 0 1 N N N 5.057  14.667 -32.060 8.885   -2.406  -0.814 GLY 3  O    polymer 1 1 22  ? ? ? 
PRD_000280 N6   N6   N 0 1 N N N 4.489  13.184 -30.448 7.440   -0.773  -1.224 DAL 4  N    polymer 1 1 23  ? ? ? 
PRD_000280 C15  C15  C 0 1 N N R 5.559  12.215 -30.736 6.445   -1.720  -1.733 DAL 4  CA   polymer 1 1 24  ? ? ? 
PRD_000280 C16  C16  C 0 1 N N N 5.425  10.990 -29.836 6.717   -2.001  -3.212 DAL 4  CB   polymer 1 1 25  ? ? ? 
PRD_000280 C17  C17  C 0 1 N N N 6.966  12.783 -30.640 5.066   -1.132  -1.579 DAL 4  C    polymer 1 1 26  ? ? ? 
PRD_000280 O4   O4   O 0 1 N N N 7.805  12.536 -31.515 4.929   -0.029  -1.092 DAL 4  O    polymer 1 1 27  ? ? ? 
PRD_000280 N7   N7   N 0 1 N N N 7.181  13.610 -29.620 3.986   -1.830  -1.981 DCY 5  N    polymer 1 1 28  ? ? ? 
PRD_000280 C18  C18  C 0 1 N N S 8.470  14.240 -29.370 2.646   -1.258  -1.832 DCY 5  CA   polymer 1 1 29  ? ? ? 
PRD_000280 C19  C19  C 0 1 N N N 8.891  15.310 -30.373 2.340   -0.379  -3.016 DCY 5  C    polymer 1 1 30  ? ? ? 
PRD_000280 O5   O5   O 0 1 N N N 10.063 15.680 -30.435 1.920   -0.861  -4.047 DCY 5  O    polymer 1 1 31  ? ? ? 
PRD_000280 C20  C20  C 0 1 N N N 8.513  14.752 -27.934 1.616   -2.386  -1.753 DCY 5  CB   polymer 1 1 32  ? ? ? 
PRD_000280 S1   S1   S 0 1 N N N 8.398  13.380 -26.733 2.447   -3.933  -1.297 DCY 5  SG   polymer 1 1 33  ? ? ? 
PRD_000280 N8   N8   N 0 1 N N N 7.943  15.725 -31.213 2.542   0.966   -2.913 DGL 6  N    polymer 1 1 34  ? ? ? 
PRD_000280 C21  C21  C 0 1 N N R 8.165  16.740 -32.243 2.211   1.760   -4.116 DGL 6  CA   polymer 1 1 35  ? ? ? 
PRD_000280 C22  C22  C 0 1 N N N 8.147  16.158 -33.663 2.091   3.210   -3.726 DGL 6  C    polymer 1 1 36  ? ? ? 
PRD_000280 O6   O6   O 0 1 N N N 8.518  16.836 -34.626 2.984   3.758   -3.116 DGL 6  O    polymer 1 1 37  ? ? ? 
PRD_000280 C23  C23  C 0 1 N N N 7.131  17.863 -32.092 3.322   1.600   -5.156 DGL 6  CB   polymer 1 1 38  ? ? ? 
PRD_000280 C24  C24  C 0 1 N N N 7.443  18.815 -30.936 2.908   2.294   -6.455 DGL 6  CG   polymer 1 1 39  ? ? ? 
PRD_000280 C25  C25  C 0 1 N N N 6.204  19.313 -30.212 3.944   2.033   -7.517 DGL 6  CD   polymer 1 1 40  ? ? ? 
PRD_000280 O7   O7   O 0 1 N N N 5.541  18.499 -29.523 4.915   1.360   -7.261 DGL 6  OE1  polymer 1 1 41  ? ? ? 
PRD_000280 O8   O8   O 0 1 N N N 5.907  20.525 -30.311 3.790   2.547   -8.747 DGL 6  OE2  polymer 1 1 42  ? ? ? 
PRD_000280 N9   N9   N 0 1 N N N 7.738  14.893 -33.776 0.966   3.897   -4.067 DSN 7  N    polymer 1 1 43  ? ? ? 
PRD_000280 C26  C26  C 0 1 N N R 7.672  14.187 -35.053 0.918   5.320   -3.681 DSN 7  CA   polymer 1 1 44  ? ? ? 
PRD_000280 C27  C27  C 0 1 N N N 8.987  13.419 -35.245 -0.510  5.700   -3.388 DSN 7  C    polymer 1 1 45  ? ? ? 
PRD_000280 O9   O9   O 0 1 N N N 9.331  12.575 -34.414 -1.388  4.866   -3.460 DSN 7  O    polymer 1 1 46  ? ? ? 
PRD_000280 C28  C28  C 0 1 N N N 6.479  13.235 -35.059 1.773   5.540   -2.431 DSN 7  CB   polymer 1 1 47  ? ? ? 
PRD_000280 O10  O10  O 0 1 N N N 5.275  13.932 -34.796 1.372   4.623   -1.411 DSN 7  OG   polymer 1 1 48  ? ? ? 
PRD_000280 N10  N10  N 0 1 N N N 9.744  13.711 -36.334 -0.810  6.970   -3.047 DPR 8  N    polymer 1 1 49  ? ? ? 
PRD_000280 C29  C29  C 0 1 N N R 11.031 13.054 -36.634 -2.148  7.476   -2.730 DPR 8  CA   polymer 1 1 50  ? ? ? 
PRD_000280 C30  C30  C 0 1 N N N 11.479 13.737 -37.935 -2.114  9.004   -2.866 DPR 8  CB   polymer 1 1 51  ? ? ? 
PRD_000280 C31  C31  C 0 1 N N N 10.191 14.241 -38.546 -0.631  9.385   -2.994 DPR 8  CG   polymer 1 1 52  ? ? ? 
PRD_000280 C32  C32  C 0 1 N N N 9.450  14.747 -37.346 0.154   8.068   -2.934 DPR 8  CD   polymer 1 1 53  ? ? ? 
PRD_000280 C33  C33  C 0 1 N N N 11.082 11.521 -36.742 -2.515  7.101   -1.318 DPR 8  C    polymer 1 1 54  ? ? ? 
PRD_000280 O11  O11  O 0 1 N N N 12.110 10.914 -36.399 -1.659  7.028   -0.462 DPR 8  O    polymer 1 1 55  ? ? ? 
PRD_000280 N11  N11  N 0 1 N N N 9.983  10.904 -37.190 -3.815  6.846   -1.012 DGL 9  N    polymer 1 1 56  ? ? ? 
PRD_000280 C34  C34  C 0 1 N N R 9.913  9.444  -37.335 -4.111  6.523   0.397  DGL 9  CA   polymer 1 1 57  ? ? ? 
PRD_000280 C35  C35  C 0 1 N N N 9.413  8.724  -36.076 -5.291  5.588   0.454  DGL 9  C    polymer 1 1 58  ? ? ? 
PRD_000280 O12  O12  O 0 1 N N N 9.315  7.488  -36.051 -5.885  5.276   -0.557 DGL 9  O    polymer 1 1 59  ? ? ? 
PRD_000280 C36  C36  C 0 1 N N N 9.034  9.058  -38.538 -2.893  5.850   1.033  DGL 9  CB   polymer 1 1 60  ? ? ? 
PRD_000280 C37  C37  C 0 1 N N N 9.562  9.481  -39.927 -2.461  4.660   0.173  DGL 9  CG   polymer 1 1 61  ? ? ? 
PRD_000280 C38  C38  C 0 1 N N N 10.697 8.616  -40.473 -1.338  3.925   0.859  DGL 9  CD   polymer 1 1 62  ? ? ? 
PRD_000280 O13  O13  O 0 1 N N N 11.114 7.638  -39.814 -0.926  4.314   1.927  DGL 9  OE1  polymer 1 1 63  ? ? ? 
PRD_000280 O14  O14  O 0 1 N N N 11.179 8.923  -41.582 -0.796  2.840   0.285  DGL 9  OE2  polymer 1 1 64  ? ? ? 
PRD_000280 N12  N12  N 0 1 N N N 9.133  9.498  -35.027 -5.676  5.099   1.669  DTR 10 N    polymer 1 1 65  ? ? ? 
PRD_000280 C39  C39  C 0 1 N N R 8.620  8.952  -33.767 -6.837  4.182   1.662  DTR 10 CA   polymer 1 1 66  ? ? ? 
PRD_000280 C40  C40  C 0 1 N N N 7.187  9.451  -33.527 -8.129  4.988   1.819  DTR 10 CB   polymer 1 1 67  ? ? ? 
PRD_000280 C41  C41  C 0 1 Y N N 6.155  8.943  -34.518 -8.316  5.876   0.616  DTR 10 CG   polymer 1 1 68  ? ? ? 
PRD_000280 C42  C42  C 0 1 Y N N 5.673  9.605  -35.614 -7.948  7.162   0.508  DTR 10 CD1  polymer 1 1 69  ? ? ? 
PRD_000280 N13  N13  N 0 1 Y N N 4.695  8.861  -36.229 -8.280  7.640   -0.731 DTR 10 NE1  polymer 1 1 70  ? ? ? 
PRD_000280 C43  C43  C 0 1 Y N N 4.527  7.692  -35.550 -8.886  6.648   -1.468 DTR 10 CE2  polymer 1 1 71  ? ? ? 
PRD_000280 C44  C44  C 0 1 Y N N 3.648  6.602  -35.794 -9.407  6.595   -2.757 DTR 10 CZ2  polymer 1 1 72  ? ? ? 
PRD_000280 C45  C45  C 0 1 Y N N 3.692  5.525  -34.927 -9.963  5.424   -3.223 DTR 10 CH2  polymer 1 1 73  ? ? ? 
PRD_000280 C46  C46  C 0 1 Y N N 4.594  5.501  -33.822 -10.010 4.293   -2.418 DTR 10 CZ3  polymer 1 1 74  ? ? ? 
PRD_000280 C47  C47  C 0 1 Y N N 5.475  6.594  -33.579 -9.504  4.323   -1.149 DTR 10 CE3  polymer 1 1 75  ? ? ? 
PRD_000280 C48  C48  C 0 1 Y N N 5.442  7.697  -34.453 -8.930  5.497   -0.659 DTR 10 CD2  polymer 1 1 76  ? ? ? 
PRD_000280 C49  C49  C 0 1 N N N 9.480  9.249  -32.534 -6.696  3.222   2.814  DTR 10 C    polymer 1 1 77  ? ? ? 
PRD_000280 O15  O15  O 0 1 N N N 9.015  9.112  -31.398 -5.938  3.468   3.728  DTR 10 O    polymer 1 1 78  ? ? ? 
PRD_000280 N14  N14  N 0 1 N N N 10.750 9.584  -32.762 -7.427  2.075   2.819  DGN 11 N    polymer 1 1 79  ? ? ? 
PRD_000280 C50  C50  C 0 1 N N R 11.687 9.909  -31.680 -7.229  1.168   3.967  DGN 11 CA   polymer 1 1 80  ? ? ? 
PRD_000280 C51  C51  C 0 1 N N N 12.002 8.749  -30.735 -7.274  -0.255  3.475  DGN 11 C    polymer 1 1 81  ? ? ? 
PRD_000280 O16  O16  O 0 1 N N N 12.306 8.969  -29.561 -7.962  -0.555  2.522  DGN 11 O    polymer 1 1 82  ? ? ? 
PRD_000280 C52  C52  C 0 1 N N N 12.972 10.507 -32.252 -5.869  1.446   4.610  DGN 11 CB   polymer 1 1 83  ? ? ? 
PRD_000280 C53  C53  C 0 1 N N N 12.783 11.846 -32.971 -4.772  1.339   3.550  DGN 11 CG   polymer 1 1 84  ? ? ? 
PRD_000280 C54  C54  C 0 1 N N N 12.332 12.968 -32.048 -3.424  1.500   4.204  DGN 11 CD   polymer 1 1 85  ? ? ? 
PRD_000280 O17  O17  O 0 1 N N N 13.076 13.401 -31.172 -3.348  1.683   5.400  DGN 11 OE1  polymer 1 1 86  ? ? ? 
PRD_000280 N15  N15  N 0 1 N N N 11.109 13.443 -32.248 -2.302  1.442   3.459  DGN 11 NE2  polymer 1 1 87  ? ? ? 
PRD_000280 N16  N16  N 0 1 N N N 11.854 7.523  -31.243 -6.531  -1.203  4.116  DTR 12 N    polymer 1 1 88  ? ? ? 
PRD_000280 C55  C55  C 0 1 N N R 12.082 6.299  -30.477 -6.632  -2.575  3.573  DTR 12 CA   polymer 1 1 89  ? ? ? 
PRD_000280 C56  C56  C 0 1 N N N 12.203 5.085  -31.429 -7.762  -3.324  4.280  DTR 12 CB   polymer 1 1 90  ? ? ? 
PRD_000280 C57  C57  C 0 1 Y N N 10.977 4.839  -32.295 -9.080  -2.670  3.954  DTR 12 CG   polymer 1 1 91  ? ? ? 
PRD_000280 C58  C58  C 0 1 Y N N 10.697 5.417  -33.506 -9.715  -1.743  4.688  DTR 12 CD1  polymer 1 1 92  ? ? ? 
PRD_000280 N17  N17  N 0 1 Y N N 9.432  5.068  -33.921 -10.884 -1.383  4.076  DTR 12 NE1  polymer 1 1 93  ? ? ? 
PRD_000280 C59  C59  C 0 1 Y N N 8.868  4.236  -32.989 -11.035 -2.087  2.903  DTR 12 CE2  polymer 1 1 94  ? ? ? 
PRD_000280 C60  C60  C 0 1 Y N N 7.592  3.624  -32.962 -12.016 -2.108  1.918  DTR 12 CZ2  polymer 1 1 95  ? ? ? 
PRD_000280 C61  C61  C 0 1 Y N N 7.279  2.826  -31.874 -11.877 -2.945  0.831  DTR 12 CH2  polymer 1 1 96  ? ? ? 
PRD_000280 C62  C62  C 0 1 Y N N 8.205  2.621  -30.816 -10.767 -3.769  0.710  DTR 12 CZ3  polymer 1 1 97  ? ? ? 
PRD_000280 C63  C63  C 0 1 Y N N 9.482  3.233  -30.848 -9.792  -3.765  1.666  DTR 12 CE3  polymer 1 1 98  ? ? ? 
PRD_000280 C64  C64  C 0 1 Y N N 9.818  4.059  -31.948 -9.908  -2.920  2.772  DTR 12 CD2  polymer 1 1 99  ? ? ? 
PRD_000280 C65  C65  C 0 1 N N N 10.961 6.094  -29.443 -5.327  -3.289  3.810  DTR 12 C    polymer 1 1 100 ? ? ? 
PRD_000280 O18  O18  O 0 1 N N N 11.190 5.521  -28.375 -4.642  -3.013  4.773  DTR 12 O    polymer 1 1 101 ? ? ? 
PRD_000280 N18  N18  N 0 1 N N N 9.748  6.532  -29.802 -4.926  -4.248  2.932  DLE 13 N    polymer 1 1 102 ? ? ? 
PRD_000280 C66  C66  C 0 1 N N R 8.567  6.427  -28.937 -3.645  -4.921  3.222  DLE 13 CA   polymer 1 1 103 ? ? ? 
PRD_000280 C67  C67  C 0 1 N N N 7.271  6.684  -29.719 -2.752  -3.990  4.045  DLE 13 CB   polymer 1 1 104 ? ? ? 
PRD_000280 C68  C68  C 0 1 N N N 6.031  5.792  -29.530 -2.354  -2.782  3.194  DLE 13 CG   polymer 1 1 105 ? ? ? 
PRD_000280 C69  C69  C 0 1 N N N 5.910  5.169  -28.161 -3.598  -1.950  2.877  DLE 13 CD1  polymer 1 1 106 ? ? ? 
PRD_000280 C70  C70  C 0 1 N N N 4.809  6.595  -29.881 -1.350  -1.924  3.966  DLE 13 CD2  polymer 1 1 107 ? ? ? 
PRD_000280 C71  C71  C 0 1 N N N 8.688  7.448  -27.821 -2.963  -5.254  1.920  DLE 13 C    polymer 1 1 108 ? ? ? 
PRD_000280 O19  O19  O 0 1 N N N 8.418  7.139  -26.661 -3.584  -5.242  0.878  DLE 13 O    polymer 1 1 109 ? ? ? 
PRD_000280 N19  N19  N 0 1 N N N 9.138  8.648  -28.184 -1.636  -5.568  1.933  DCY 14 N    polymer 1 1 110 ? ? ? 
PRD_000280 C72  C72  C 0 1 N N S 9.355  9.739  -27.242 -1.034  -5.878  0.618  DCY 14 CA   polymer 1 1 111 ? ? ? 
PRD_000280 C73  C73  C 0 1 N N N 10.422 9.331  -26.219 -2.098  -5.833  -0.449 DCY 14 C    polymer 1 1 112 ? ? ? 
PRD_000280 O20  O20  O 0 1 N N N 10.312 9.657  -25.040 -2.278  -4.816  -1.084 DCY 14 O    polymer 1 1 113 ? ? ? 
PRD_000280 C74  C74  C 0 1 N N N 9.806  10.980 -28.002 0.042   -4.834  0.313  DCY 14 CB   polymer 1 1 114 ? ? ? 
PRD_000280 S2   S2   S 0 1 N N N 10.179 12.414 -26.949 0.901   -5.279  -1.224 DCY 14 SG   polymer 1 1 115 ? ? ? 
PRD_000280 N20  N20  N 0 1 N N N 11.406 8.555  -26.682 -2.850  -6.924  -0.696 DAL 15 N    polymer 1 1 116 ? ? ? 
PRD_000280 C75  C75  C 0 1 N N R 12.499 8.052  -25.849 -3.884  -6.881  -1.733 DAL 15 CA   polymer 1 1 117 ? ? ? 
PRD_000280 C76  C76  C 0 1 N N N 13.626 7.551  -26.727 -5.174  -6.307  -1.143 DAL 15 CB   polymer 1 1 118 ? ? ? 
PRD_000280 C77  C77  C 0 1 N N N 12.048 6.937  -24.900 -4.143  -8.275  -2.243 DAL 15 C    polymer 1 1 119 ? ? ? 
PRD_000280 O21  O21  O 0 1 N N N 12.528 6.849  -23.764 -3.524  -9.213  -1.787 DAL 15 O    polymer 1 1 120 ? ? ? 
PRD_000280 N21  N21  N 0 1 N N N 11.109 6.111  -25.369 -5.062  -8.480  -3.208 DAL 16 N    polymer 1 1 121 ? ? ? 
PRD_000280 C78  C78  C 0 1 N N R 10.574 4.987  -24.605 -5.313  -9.835  -3.704 DAL 16 CA   polymer 1 1 122 ? ? ? 
PRD_000280 C79  C79  C 0 1 N N N 9.847  4.034  -25.531 -4.301  -10.172 -4.801 DAL 16 CB   polymer 1 1 123 ? ? ? 
PRD_000280 C80  C80  C 0 1 N N N 9.651  5.446  -23.482 -6.708  -9.913  -4.267 DAL 16 C    polymer 1 1 124 ? ? ? 
PRD_000280 O22  O22  O 0 1 N N N 9.469  4.743  -22.487 -7.423  -8.934  -4.255 DAL 16 O    polymer 1 1 125 ? ? ? 
PRD_000280 N22  N22  N 0 1 N N N 9.078  6.639  -23.621 -7.163  -11.072 -4.784 NH2 17 N    polymer 1 1 126 ? ? ? 
PRD_000280 H1   H1   H 0 1 N N N ?      ?      ?       17.997  0.350   3.796  DLY 1  H    polymer 1 1 127 ? ? ? 
PRD_000280 H2   H2   H 0 1 N Y N ?      ?      ?       16.996  -0.898  4.249  DLY 1  H2   polymer 1 1 128 ? ? ? 
PRD_000280 H3   H3   H 0 1 N N N ?      ?      ?       16.434  1.113   2.168  DLY 1  HA   polymer 1 1 129 ? ? ? 
PRD_000280 H4   H4   H 0 1 N N N ?      ?      ?       14.583  1.772   3.734  DLY 1  HB2  polymer 1 1 130 ? ? ? 
PRD_000280 H5   H5   H 0 1 N N N ?      ?      ?       15.252  0.648   4.942  DLY 1  HB3  polymer 1 1 131 ? ? ? 
PRD_000280 H6   H6   H 0 1 N N N ?      ?      ?       17.399  1.887   4.906  DLY 1  HG2  polymer 1 1 132 ? ? ? 
PRD_000280 H7   H7   H 0 1 N N N ?      ?      ?       16.731  3.011   3.698  DLY 1  HG3  polymer 1 1 133 ? ? ? 
PRD_000280 H8   H8   H 0 1 N N N ?      ?      ?       14.961  3.681   5.301  DLY 1  HD2  polymer 1 1 134 ? ? ? 
PRD_000280 H9   H9   H 0 1 N N N ?      ?      ?       15.630  2.557   6.509  DLY 1  HD3  polymer 1 1 135 ? ? ? 
PRD_000280 H10  H10  H 0 1 N N N ?      ?      ?       17.777  3.796   6.473  DLY 1  HE2  polymer 1 1 136 ? ? ? 
PRD_000280 H11  H11  H 0 1 N N N ?      ?      ?       17.109  4.920   5.266  DLY 1  HE3  polymer 1 1 137 ? ? ? 
PRD_000280 H12  H12  H 0 1 N N N ?      ?      ?       15.982  4.493   7.956  DLY 1  HZ1  polymer 1 1 138 ? ? ? 
PRD_000280 H13  H13  H 0 1 N N N ?      ?      ?       16.912  5.794   7.499  DLY 1  HZ2  polymer 1 1 139 ? ? ? 
PRD_000280 H14  H14  H 0 1 N N N 0.690  18.621 -34.754 14.131  0.820   1.288  DLY 2  H    polymer 1 1 140 ? ? ? 
PRD_000280 H15  H15  H 0 1 N N N 2.748  18.599 -32.625 12.896  -1.765  1.855  DLY 2  HA   polymer 1 1 141 ? ? ? 
PRD_000280 H16  H16  H 0 1 N N N 4.506  17.380 -34.072 12.961  -2.442  -0.563 DLY 2  HB2  polymer 1 1 142 ? ? ? 
PRD_000280 H17  H17  H 0 1 N N N 3.268  17.442 -35.372 14.069  -1.085  -0.878 DLY 2  HB3  polymer 1 1 143 ? ? ? 
PRD_000280 H18  H18  H 0 1 N N N 3.282  19.826 -35.402 15.681  -2.021  0.757  DLY 2  HG2  polymer 1 1 144 ? ? ? 
PRD_000280 H19  H19  H 0 1 N N N 4.229  19.911 -33.877 14.574  -3.379  1.071  DLY 2  HG3  polymer 1 1 145 ? ? ? 
PRD_000280 H20  H20  H 0 1 N N N 6.124  18.762 -35.056 14.720  -4.051  -1.311 DLY 2  HD2  polymer 1 1 146 ? ? ? 
PRD_000280 H21  H21  H 0 1 N N N 5.179  18.856 -36.581 15.828  -2.694  -1.626 DLY 2  HD3  polymer 1 1 147 ? ? ? 
PRD_000280 H22  H22  H 0 1 N N N 5.139  21.309 -36.430 17.440  -3.630  0.009  DLY 2  HE2  polymer 1 1 148 ? ? ? 
PRD_000280 H23  H23  H 0 1 N N N 6.024  21.243 -34.869 16.333  -4.988  0.324  DLY 2  HE3  polymer 1 1 149 ? ? ? 
PRD_000280 H24  H24  H 0 1 N N N 7.485  21.714 -36.709 17.487  -4.350  -2.312 DLY 2  HZ1  polymer 1 1 150 ? ? ? 
PRD_000280 H25  H25  H 0 1 N N N 7.874  20.271 -36.052 18.008  -5.565  -1.304 DLY 2  HZ2  polymer 1 1 151 ? ? ? 
PRD_000280 H26  H26  H 0 1 N N N 3.412  17.291 -31.115 10.897  -1.939  0.057  GLY 3  H    polymer 1 1 152 ? ? ? 
PRD_000280 H27  H27  H 0 1 N N N 3.295  15.507 -29.641 9.246   0.289   0.592  GLY 3  HA2  polymer 1 1 153 ? ? ? 
PRD_000280 H28  H28  H 0 1 N N N 2.221  14.652 -30.800 9.914   0.468   -1.048 GLY 3  HA3  polymer 1 1 154 ? ? ? 
PRD_000280 H29  H29  H 0 1 N N N 3.848  12.976 -29.710 7.240   0.176   -1.203 DAL 4  H    polymer 1 1 155 ? ? ? 
PRD_000280 H30  H30  H 0 1 N N N 5.423  11.868 -31.771 6.508   -2.651  -1.169 DAL 4  HA   polymer 1 1 156 ? ? ? 
PRD_000280 H31  H31  H 0 1 N N N 6.231  10.277 -30.064 6.654   -1.071  -3.776 DAL 4  HB1  polymer 1 1 157 ? ? ? 
PRD_000280 H32  H32  H 0 1 N N N 5.496  11.299 -28.783 7.714   -2.427  -3.323 DAL 4  HB2  polymer 1 1 158 ? ? ? 
PRD_000280 H33  H33  H 0 1 N N N 4.451  10.510 -30.012 5.977   -2.706  -3.590 DAL 4  HB3  polymer 1 1 159 ? ? ? 
PRD_000280 H34  H34  H 0 1 N N N 6.424  13.808 -28.997 4.097   -2.712  -2.371 DCY 5  H    polymer 1 1 160 ? ? ? 
PRD_000280 H35  H35  H 0 1 N N N 9.230  13.447 -29.434 2.605   -0.664  -0.918 DCY 5  HA   polymer 1 1 161 ? ? ? 
PRD_000280 H36  H36  H 0 1 N N N 9.459  15.289 -27.774 0.866   -2.142  -1.001 DCY 5  HB2  polymer 1 1 162 ? ? ? 
PRD_000280 H37  H37  H 0 1 N N N 7.669  15.439 -27.774 1.133   -2.506  -2.723 DCY 5  HB3  polymer 1 1 163 ? ? ? 
PRD_000280 H38  H38  H 0 1 N N N 7.032  15.321 -31.135 2.880   1.376   -2.101 DGL 6  H    polymer 1 1 164 ? ? ? 
PRD_000280 H39  H39  H 0 1 N N N 9.159  17.184 -32.082 1.265   1.414   -4.533 DGL 6  HA   polymer 1 1 165 ? ? ? 
PRD_000280 H40  H40  H 0 1 N N N 7.106  18.443 -33.026 4.240   2.050   -4.780 DGL 6  HB2  polymer 1 1 166 ? ? ? 
PRD_000280 H41  H41  H 0 1 N N N 6.145  17.409 -31.915 3.489   0.540   -5.349 DGL 6  HB3  polymer 1 1 167 ? ? ? 
PRD_000280 H42  H42  H 0 1 N N N 8.081  18.287 -30.212 1.944   1.905   -6.784 DGL 6  HG2  polymer 1 1 168 ? ? ? 
PRD_000280 H43  H43  H 0 1 N N N 7.985  19.684 -31.337 2.826   3.368   -6.283 DGL 6  HG3  polymer 1 1 169 ? ? ? 
PRD_000280 H44  H44  H 0 1 N N N 5.129  20.704 -29.796 4.481   2.353   -9.395 DGL 6  HE2  polymer 1 1 170 ? ? ? 
PRD_000280 H45  H45  H 0 1 N N N 7.464  14.405 -32.947 0.234   3.472   -4.540 DSN 7  H    polymer 1 1 171 ? ? ? 
PRD_000280 H46  H46  H 0 1 N N N 7.558  14.909 -35.875 1.299   5.932   -4.498 DSN 7  HA   polymer 1 1 172 ? ? ? 
PRD_000280 H47  H47  H 0 1 N N N 6.408  12.753 -36.045 2.822   5.376   -2.675 DSN 7  HB2  polymer 1 1 173 ? ? ? 
PRD_000280 H48  H48  H 0 1 N N N 6.627  12.467 -34.285 1.638   6.562   -2.074 DSN 7  HB3  polymer 1 1 174 ? ? ? 
PRD_000280 H49  H49  H 0 1 N N N 5.236  14.161 -33.875 1.872   4.706   -0.588 DSN 7  HG   polymer 1 1 175 ? ? ? 
PRD_000280 H50  H50  H 0 1 N N N 11.748 13.346 -35.852 -2.877  7.060   -3.426 DPR 8  HA   polymer 1 1 176 ? ? ? 
PRD_000280 H51  H51  H 0 1 N N N 12.164 14.571 -37.723 -2.659  9.314   -3.758 DPR 8  HB2  polymer 1 1 177 ? ? ? 
PRD_000280 H52  H52  H 0 1 N N N 11.974 13.018 -38.604 -2.546  9.470   -1.981 DPR 8  HB3  polymer 1 1 178 ? ? ? 
PRD_000280 H53  H53  H 0 1 N N N 10.381 15.049 -39.268 -0.452  9.885   -3.946 DPR 8  HG2  polymer 1 1 179 ? ? ? 
PRD_000280 H54  H54  H 0 1 N N N 9.640  13.428 -39.042 -0.338  10.034  -2.169 DPR 8  HG3  polymer 1 1 180 ? ? ? 
PRD_000280 H55  H55  H 0 1 N N N 8.370  14.815 -37.544 0.685   7.997   -1.985 DPR 8  HD2  polymer 1 1 181 ? ? ? 
PRD_000280 H56  H56  H 0 1 N N N 9.828  15.731 -37.030 0.864   8.023   -3.760 DPR 8  HD3  polymer 1 1 182 ? ? ? 
PRD_000280 H57  H57  H 0 1 N N N 9.184  11.454 -37.434 -4.513  6.875   -1.686 DGL 9  H    polymer 1 1 183 ? ? ? 
PRD_000280 H58  H58  H 0 1 N N N 10.928 9.073  -37.542 -4.346  7.439   0.939  DGL 9  HA   polymer 1 1 184 ? ? ? 
PRD_000280 H59  H59  H 0 1 N N N 8.926  7.963  -38.538 -2.075  6.566   1.099  DGL 9  HB2  polymer 1 1 185 ? ? ? 
PRD_000280 H60  H60  H 0 1 N N N 8.047  9.524  -38.397 -3.152  5.501   2.033  DGL 9  HB3  polymer 1 1 186 ? ? ? 
PRD_000280 H61  H61  H 0 1 N N N 8.725  9.436  -40.639 -3.306  3.985   0.036  DGL 9  HG2  polymer 1 1 187 ? ? ? 
PRD_000280 H62  H62  H 0 1 N N N 9.926  10.516 -39.854 -2.121  5.018   -0.798 DGL 9  HG3  polymer 1 1 188 ? ? ? 
PRD_000280 H63  H63  H 0 1 N N N 11.871 8.313  -41.807 -0.079  2.402   0.763  DGL 9  HE2  polymer 1 1 189 ? ? ? 
PRD_000280 H64  H64  H 0 1 N N N 9.278  10.485 -35.102 -5.216  5.339   2.489  DTR 10 H2   polymer 1 1 190 ? ? ? 
PRD_000280 H65  H65  H 0 1 N N N 8.568  7.858  -33.869 -6.862  3.631   0.722  DTR 10 HA   polymer 1 1 191 ? ? ? 
PRD_000280 H66  H66  H 0 1 N N N 6.879  9.132  -32.520 -8.974  4.305   1.902  DTR 10 HB2  polymer 1 1 192 ? ? ? 
PRD_000280 H67  H67  H 0 1 N N N 7.196  10.550 -33.577 -8.067  5.601   2.718  DTR 10 HB3  polymer 1 1 193 ? ? ? 
PRD_000280 H68  H68  H 0 1 N N N 6.013  10.574 -35.948 -7.461  7.735   1.283  DTR 10 HD1  polymer 1 1 194 ? ? ? 
PRD_000280 H69  H69  H 0 1 N N N 4.187  9.134  -37.046 -8.113  8.543   -1.043 DTR 10 HE1  polymer 1 1 195 ? ? ? 
PRD_000280 H70  H70  H 0 1 N N N 2.966  6.614  -36.631 -9.376  7.469   -3.390 DTR 10 HZ2  polymer 1 1 196 ? ? ? 
PRD_000280 H71  H71  H 0 1 N N N 3.031  4.687  -35.090 -10.368 5.385   -4.223 DTR 10 HH2  polymer 1 1 197 ? ? ? 
PRD_000280 H72  H72  H 0 1 N N N 4.609  4.646  -33.163 -10.449 3.383   -2.799 DTR 10 HZ3  polymer 1 1 198 ? ? ? 
PRD_000280 H73  H73  H 0 1 N N N 6.155  6.577  -32.740 -9.544  3.440   -0.529 DTR 10 HE3  polymer 1 1 199 ? ? ? 
PRD_000280 H74  H74  H 0 1 N N N 11.077 9.615  -33.707 -8.048  1.864   2.104  DGN 11 H    polymer 1 1 200 ? ? ? 
PRD_000280 H75  H75  H 0 1 N N N 11.220 10.695 -31.068 -8.021  1.327   4.699  DGN 11 HA   polymer 1 1 201 ? ? ? 
PRD_000280 H76  H76  H 0 1 N N N 13.679 10.659 -31.423 -5.867  2.449   5.036  DGN 11 HB2  polymer 1 1 202 ? ? ? 
PRD_000280 H77  H77  H 0 1 N N N 13.396 9.789  -32.969 -5.685  0.716   5.399  DGN 11 HB3  polymer 1 1 203 ? ? ? 
PRD_000280 H78  H78  H 0 1 N N N 13.741 12.134 -33.429 -4.827  0.363   3.067  DGN 11 HG2  polymer 1 1 204 ? ? ? 
PRD_000280 H79  H79  H 0 1 N N N 12.025 11.716 -33.758 -4.910  2.122   2.804  DGN 11 HG3  polymer 1 1 205 ? ? ? 
PRD_000280 H80  H80  H 0 0 N N N 10.760 14.183 -31.673 -2.362  1.296   2.502  DGN 11 HE21 polymer 1 1 206 ? ? ? 
PRD_000280 H81  H81  H 0 0 N N N 10.537 13.061 -32.973 -1.434  1.546   3.880  DGN 11 HE22 polymer 1 1 207 ? ? ? 
PRD_000280 H82  H82  H 0 1 N N N 11.572 7.438  -32.199 -5.971  -0.990  4.879  DTR 12 H2   polymer 1 1 208 ? ? ? 
PRD_000280 H83  H83  H 0 1 N N N 13.032 6.393  -29.931 -6.837  -2.530  2.503  DTR 12 HA   polymer 1 1 209 ? ? ? 
PRD_000280 H84  H84  H 0 1 N N N 13.064 5.253  -32.092 -7.778  -4.361  3.943  DTR 12 HB2  polymer 1 1 210 ? ? ? 
PRD_000280 H85  H85  H 0 1 N N N 12.379 4.186  -30.819 -7.599  -3.295  5.358  DTR 12 HB3  polymer 1 1 211 ? ? ? 
PRD_000280 H86  H86  H 0 1 N N N 11.373 6.055  -34.056 -9.356  -1.340  5.624  DTR 12 HD1  polymer 1 1 212 ? ? ? 
PRD_000280 H87  H87  H 0 1 N N N 8.994  5.373  -34.767 -11.514 -0.728  4.418  DTR 12 HE1  polymer 1 1 213 ? ? ? 
PRD_000280 H88  H88  H 0 1 N N N 6.885  3.774  -33.764 -12.884 -1.471  2.003  DTR 12 HZ2  polymer 1 1 214 ? ? ? 
PRD_000280 H89  H89  H 0 1 N N N 6.311  2.350  -31.829 -12.641 -2.960  0.067  DTR 12 HH2  polymer 1 1 215 ? ? ? 
PRD_000280 H90  H90  H 0 1 N N N 7.933  1.993  -29.980 -10.674 -4.418  -0.148 DTR 12 HZ3  polymer 1 1 216 ? ? ? 
PRD_000280 H91  H91  H 0 1 N N N 10.188 3.072  -30.047 -8.931  -4.409  1.565  DTR 12 HE3  polymer 1 1 217 ? ? ? 
PRD_000280 H92  H92  H 0 1 N N N 9.641  6.951  -30.704 -5.457  -4.478  2.153  DLE 13 H    polymer 1 1 218 ? ? ? 
PRD_000280 H93  H93  H 0 1 N N N 8.520  5.420  -28.497 -3.833  -5.837  3.782  DLE 13 HA   polymer 1 1 219 ? ? ? 
PRD_000280 H94  H94  H 0 1 N N N 6.957  7.709  -29.473 -3.296  -3.651  4.926  DLE 13 HB2  polymer 1 1 220 ? ? ? 
PRD_000280 H95  H95  H 0 1 N N N 7.535  6.628  -30.785 -1.856  -4.527  4.355  DLE 13 HB3  polymer 1 1 221 ? ? ? 
PRD_000280 H96  H96  H 0 1 N N N 6.109  4.972  -30.259 -1.900  -3.125  2.265  DLE 13 HG   polymer 1 1 222 ? ? ? 
PRD_000280 H97  H97  H 0 0 N N N 5.000  4.552  -28.117 -3.316  -1.095  2.261  DLE 13 HD11 polymer 1 1 223 ? ? ? 
PRD_000280 H98  H98  H 0 0 N N N 6.790  4.538  -27.966 -4.319  -2.565  2.337  DLE 13 HD12 polymer 1 1 224 ? ? ? 
PRD_000280 H99  H99  H 0 0 N N N 5.852  5.962  -27.401 -4.046  -1.597  3.806  DLE 13 HD13 polymer 1 1 225 ? ? ? 
PRD_000280 H100 H100 H 0 0 N N N 3.911  5.973  -29.752 -0.464  -2.517  4.193  DLE 13 HD21 polymer 1 1 226 ? ? ? 
PRD_000280 H101 H101 H 0 0 N N N 4.745  7.473  -29.221 -1.066  -1.063  3.361  DLE 13 HD22 polymer 1 1 227 ? ? ? 
PRD_000280 H102 H102 H 0 0 N N N 4.877  6.927  -30.927 -1.804  -1.580  4.896  DLE 13 HD23 polymer 1 1 228 ? ? ? 
PRD_000280 H103 H103 H 0 1 N N N 9.337  8.808  -29.151 -1.119  -5.587  2.754  DCY 14 H    polymer 1 1 229 ? ? ? 
PRD_000280 H104 H104 H 0 1 N N N 8.420  9.965  -26.709 -0.586  -6.871  0.646  DCY 14 HA   polymer 1 1 230 ? ? ? 
PRD_000280 H105 H105 H 0 1 N N N 10.713 10.725 -28.569 -0.424  -3.855  0.198  DCY 14 HB2  polymer 1 1 231 ? ? ? 
PRD_000280 H106 H106 H 0 1 N N N 9.005  11.265 -28.700 0.758   -4.801  1.134  DCY 14 HB3  polymer 1 1 232 ? ? ? 
PRD_000280 H107 H107 H 0 1 N N N 11.395 8.304  -27.650 -2.706  -7.738  -0.189 DAL 15 H    polymer 1 1 233 ? ? ? 
PRD_000280 H108 H108 H 0 1 N N N 12.886 8.880  -25.237 -3.549  -6.249  -2.555 DAL 15 HA   polymer 1 1 234 ? ? ? 
PRD_000280 H109 H109 H 0 1 N N N 14.444 7.174  -26.095 -5.510  -6.938  -0.320 DAL 15 HB1  polymer 1 1 235 ? ? ? 
PRD_000280 H110 H110 H 0 1 N N N 13.256 6.739  -27.370 -4.987  -5.299  -0.773 DAL 15 HB2  polymer 1 1 236 ? ? ? 
PRD_000280 H111 H111 H 0 1 N N N 13.997 8.376  -27.354 -5.944  -6.274  -1.914 DAL 15 HB3  polymer 1 1 237 ? ? ? 
PRD_000280 H112 H112 H 0 1 N N N 10.754 6.270  -26.290 -5.557  -7.730  -3.573 DAL 16 H    polymer 1 1 238 ? ? ? 
PRD_000280 H113 H113 H 0 1 N N N 11.413 4.441  -24.149 -5.211  -10.547 -2.885 DAL 16 HA   polymer 1 1 239 ? ? ? 
PRD_000280 H114 H114 H 0 1 N N N 9.447  3.190  -24.949 -3.291  -10.116 -4.394 DAL 16 HB1  polymer 1 1 240 ? ? ? 
PRD_000280 H115 H115 H 0 1 N N N 9.019  4.563  -26.026 -4.488  -11.181 -5.170 DAL 16 HB2  polymer 1 1 241 ? ? ? 
PRD_000280 H116 H116 H 0 1 N N N 10.547 3.656  -26.291 -4.402  -9.461  -5.621 DAL 16 HB3  polymer 1 1 242 ? ? ? 
PRD_000280 H117 H117 H 0 1 N N N 8.477  6.992  -22.904 -6.591  -11.856 -4.794 NH2 17 HN1  polymer 1 1 243 ? ? ? 
PRD_000280 H118 H118 H 0 1 N N N 9.248  7.183  -24.443 -8.061  -11.123 -5.147 NH2 17 HN2  polymer 1 1 244 ? ? ? 
# 
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_000280 N1  C1   SING N N 1   
PRD_000280 N1  H1   SING N N 2   
PRD_000280 N1  H2   SING N N 3   
PRD_000280 C1  C2   SING N N 4   
PRD_000280 C1  C3   SING N N 5   
PRD_000280 C1  H3   SING N N 6   
PRD_000280 C2  O1   DOUB N N 7   
PRD_000280 C3  C4   SING N N 8   
PRD_000280 C3  H4   SING N N 9   
PRD_000280 C3  H5   SING N N 10  
PRD_000280 C4  C5   SING N N 11  
PRD_000280 C4  H6   SING N N 12  
PRD_000280 C4  H7   SING N N 13  
PRD_000280 C5  C6   SING N N 14  
PRD_000280 C5  H8   SING N N 15  
PRD_000280 C5  H9   SING N N 16  
PRD_000280 C6  N2   SING N N 17  
PRD_000280 C6  H10  SING N N 18  
PRD_000280 C6  H11  SING N N 19  
PRD_000280 N2  H12  SING N N 20  
PRD_000280 N2  H13  SING N N 21  
PRD_000280 N3  C7   SING N N 22  
PRD_000280 N3  H14  SING N N 23  
PRD_000280 C7  C8   SING N N 24  
PRD_000280 C7  C9   SING N N 25  
PRD_000280 C7  H15  SING N N 26  
PRD_000280 C8  O2   DOUB N N 27  
PRD_000280 C9  C10  SING N N 28  
PRD_000280 C9  H16  SING N N 29  
PRD_000280 C9  H17  SING N N 30  
PRD_000280 C10 C11  SING N N 31  
PRD_000280 C10 H18  SING N N 32  
PRD_000280 C10 H19  SING N N 33  
PRD_000280 C11 C12  SING N N 34  
PRD_000280 C11 H20  SING N N 35  
PRD_000280 C11 H21  SING N N 36  
PRD_000280 C12 N4   SING N N 37  
PRD_000280 C12 H22  SING N N 38  
PRD_000280 C12 H23  SING N N 39  
PRD_000280 N4  H24  SING N N 40  
PRD_000280 N4  H25  SING N N 41  
PRD_000280 N5  C13  SING N N 42  
PRD_000280 N5  H26  SING N N 43  
PRD_000280 C13 C14  SING N N 44  
PRD_000280 C13 H27  SING N N 45  
PRD_000280 C13 H28  SING N N 46  
PRD_000280 C14 O3   DOUB N N 47  
PRD_000280 N6  C15  SING N N 48  
PRD_000280 N6  H29  SING N N 49  
PRD_000280 C15 C16  SING N N 50  
PRD_000280 C15 C17  SING N N 51  
PRD_000280 C15 H30  SING N N 52  
PRD_000280 C16 H31  SING N N 53  
PRD_000280 C16 H32  SING N N 54  
PRD_000280 C16 H33  SING N N 55  
PRD_000280 C17 O4   DOUB N N 56  
PRD_000280 N7  C18  SING N N 57  
PRD_000280 N7  H34  SING N N 58  
PRD_000280 C18 C19  SING N N 59  
PRD_000280 C18 C20  SING N N 60  
PRD_000280 C18 H35  SING N N 61  
PRD_000280 C19 O5   DOUB N N 62  
PRD_000280 C20 S1   SING N N 63  
PRD_000280 C20 H36  SING N N 64  
PRD_000280 C20 H37  SING N N 65  
PRD_000280 N8  C21  SING N N 66  
PRD_000280 N8  H38  SING N N 67  
PRD_000280 C21 C22  SING N N 68  
PRD_000280 C21 C23  SING N N 69  
PRD_000280 C21 H39  SING N N 70  
PRD_000280 C22 O6   DOUB N N 71  
PRD_000280 C23 C24  SING N N 72  
PRD_000280 C23 H40  SING N N 73  
PRD_000280 C23 H41  SING N N 74  
PRD_000280 C24 C25  SING N N 75  
PRD_000280 C24 H42  SING N N 76  
PRD_000280 C24 H43  SING N N 77  
PRD_000280 C25 O7   DOUB N N 78  
PRD_000280 C25 O8   SING N N 79  
PRD_000280 O8  H44  SING N N 80  
PRD_000280 N9  C26  SING N N 81  
PRD_000280 N9  H45  SING N N 82  
PRD_000280 C26 C27  SING N N 83  
PRD_000280 C26 C28  SING N N 84  
PRD_000280 C26 H46  SING N N 85  
PRD_000280 C27 O9   DOUB N N 86  
PRD_000280 C28 O10  SING N N 87  
PRD_000280 C28 H47  SING N N 88  
PRD_000280 C28 H48  SING N N 89  
PRD_000280 O10 H49  SING N N 90  
PRD_000280 N10 C29  SING N N 91  
PRD_000280 N10 C32  SING N N 92  
PRD_000280 C29 C30  SING N N 93  
PRD_000280 C29 C33  SING N N 94  
PRD_000280 C29 H50  SING N N 95  
PRD_000280 C30 C31  SING N N 96  
PRD_000280 C30 H51  SING N N 97  
PRD_000280 C30 H52  SING N N 98  
PRD_000280 C31 C32  SING N N 99  
PRD_000280 C31 H53  SING N N 100 
PRD_000280 C31 H54  SING N N 101 
PRD_000280 C32 H55  SING N N 102 
PRD_000280 C32 H56  SING N N 103 
PRD_000280 C33 O11  DOUB N N 104 
PRD_000280 N11 C34  SING N N 105 
PRD_000280 N11 H57  SING N N 106 
PRD_000280 C34 C35  SING N N 107 
PRD_000280 C34 C36  SING N N 108 
PRD_000280 C34 H58  SING N N 109 
PRD_000280 C35 O12  DOUB N N 110 
PRD_000280 C36 C37  SING N N 111 
PRD_000280 C36 H59  SING N N 112 
PRD_000280 C36 H60  SING N N 113 
PRD_000280 C37 C38  SING N N 114 
PRD_000280 C37 H61  SING N N 115 
PRD_000280 C37 H62  SING N N 116 
PRD_000280 C38 O13  DOUB N N 117 
PRD_000280 C38 O14  SING N N 118 
PRD_000280 O14 H63  SING N N 119 
PRD_000280 N12 C39  SING N N 120 
PRD_000280 N12 H64  SING N N 121 
PRD_000280 C39 C40  SING N N 122 
PRD_000280 C39 C49  SING N N 123 
PRD_000280 C39 H65  SING N N 124 
PRD_000280 C40 C41  SING N N 125 
PRD_000280 C40 H66  SING N N 126 
PRD_000280 C40 H67  SING N N 127 
PRD_000280 C41 C42  DOUB Y N 128 
PRD_000280 C41 C48  SING Y N 129 
PRD_000280 C42 N13  SING Y N 130 
PRD_000280 C42 H68  SING N N 131 
PRD_000280 N13 C43  SING Y N 132 
PRD_000280 N13 H69  SING N N 133 
PRD_000280 C43 C44  DOUB Y N 134 
PRD_000280 C43 C48  SING Y N 135 
PRD_000280 C44 C45  SING Y N 136 
PRD_000280 C44 H70  SING N N 137 
PRD_000280 C45 C46  DOUB Y N 138 
PRD_000280 C45 H71  SING N N 139 
PRD_000280 C46 C47  SING Y N 140 
PRD_000280 C46 H72  SING N N 141 
PRD_000280 C47 C48  DOUB Y N 142 
PRD_000280 C47 H73  SING N N 143 
PRD_000280 C49 O15  DOUB N N 144 
PRD_000280 N14 C50  SING N N 145 
PRD_000280 N14 H74  SING N N 146 
PRD_000280 C50 C51  SING N N 147 
PRD_000280 C50 C52  SING N N 148 
PRD_000280 C50 H75  SING N N 149 
PRD_000280 C51 O16  DOUB N N 150 
PRD_000280 C52 C53  SING N N 151 
PRD_000280 C52 H76  SING N N 152 
PRD_000280 C52 H77  SING N N 153 
PRD_000280 C53 C54  SING N N 154 
PRD_000280 C53 H78  SING N N 155 
PRD_000280 C53 H79  SING N N 156 
PRD_000280 C54 O17  DOUB N N 157 
PRD_000280 C54 N15  SING N N 158 
PRD_000280 N15 H80  SING N N 159 
PRD_000280 N15 H81  SING N N 160 
PRD_000280 N16 C55  SING N N 161 
PRD_000280 N16 H82  SING N N 162 
PRD_000280 C55 C56  SING N N 163 
PRD_000280 C55 C65  SING N N 164 
PRD_000280 C55 H83  SING N N 165 
PRD_000280 C56 C57  SING N N 166 
PRD_000280 C56 H84  SING N N 167 
PRD_000280 C56 H85  SING N N 168 
PRD_000280 C57 C58  DOUB Y N 169 
PRD_000280 C57 C64  SING Y N 170 
PRD_000280 C58 N17  SING Y N 171 
PRD_000280 C58 H86  SING N N 172 
PRD_000280 N17 C59  SING Y N 173 
PRD_000280 N17 H87  SING N N 174 
PRD_000280 C59 C60  DOUB Y N 175 
PRD_000280 C59 C64  SING Y N 176 
PRD_000280 C60 C61  SING Y N 177 
PRD_000280 C60 H88  SING N N 178 
PRD_000280 C61 C62  DOUB Y N 179 
PRD_000280 C61 H89  SING N N 180 
PRD_000280 C62 C63  SING Y N 181 
PRD_000280 C62 H90  SING N N 182 
PRD_000280 C63 C64  DOUB Y N 183 
PRD_000280 C63 H91  SING N N 184 
PRD_000280 C65 O18  DOUB N N 185 
PRD_000280 N18 C66  SING N N 186 
PRD_000280 N18 H92  SING N N 187 
PRD_000280 C66 C67  SING N N 188 
PRD_000280 C66 C71  SING N N 189 
PRD_000280 C66 H93  SING N N 190 
PRD_000280 C67 C68  SING N N 191 
PRD_000280 C67 H94  SING N N 192 
PRD_000280 C67 H95  SING N N 193 
PRD_000280 C68 C69  SING N N 194 
PRD_000280 C68 C70  SING N N 195 
PRD_000280 C68 H96  SING N N 196 
PRD_000280 C69 H97  SING N N 197 
PRD_000280 C69 H98  SING N N 198 
PRD_000280 C69 H99  SING N N 199 
PRD_000280 C70 H100 SING N N 200 
PRD_000280 C70 H101 SING N N 201 
PRD_000280 C70 H102 SING N N 202 
PRD_000280 C71 O19  DOUB N N 203 
PRD_000280 N19 C72  SING N N 204 
PRD_000280 N19 H103 SING N N 205 
PRD_000280 C72 C73  SING N N 206 
PRD_000280 C72 C74  SING N N 207 
PRD_000280 C72 H104 SING N N 208 
PRD_000280 C73 O20  DOUB N N 209 
PRD_000280 C74 S2   SING N N 210 
PRD_000280 C74 H105 SING N N 211 
PRD_000280 C74 H106 SING N N 212 
PRD_000280 N20 C75  SING N N 213 
PRD_000280 N20 H107 SING N N 214 
PRD_000280 C75 C76  SING N N 215 
PRD_000280 C75 C77  SING N N 216 
PRD_000280 C75 H108 SING N N 217 
PRD_000280 C76 H109 SING N N 218 
PRD_000280 C76 H110 SING N N 219 
PRD_000280 C76 H111 SING N N 220 
PRD_000280 C77 O21  DOUB N N 221 
PRD_000280 N21 C78  SING N N 222 
PRD_000280 N21 H112 SING N N 223 
PRD_000280 C78 C79  SING N N 224 
PRD_000280 C78 C80  SING N N 225 
PRD_000280 C78 H113 SING N N 226 
PRD_000280 C79 H114 SING N N 227 
PRD_000280 C79 H115 SING N N 228 
PRD_000280 C79 H116 SING N N 229 
PRD_000280 C80 O22  DOUB N N 230 
PRD_000280 N22 H117 SING N N 231 
PRD_000280 N22 H118 SING N N 232 
PRD_000280 C2  N3   SING N N 233 
PRD_000280 C8  N5   SING N N 234 
PRD_000280 C14 N6   SING N N 235 
PRD_000280 C17 N7   SING N N 236 
PRD_000280 S1  S2   SING N N 237 
PRD_000280 C19 N8   SING N N 238 
PRD_000280 C22 N9   SING N N 239 
PRD_000280 C27 N10  SING N N 240 
PRD_000280 C33 N11  SING N N 241 
PRD_000280 C35 N12  SING N N 242 
PRD_000280 C49 N14  SING N N 243 
PRD_000280 C51 N16  SING N N 244 
PRD_000280 C65 N18  SING N N 245 
PRD_000280 C71 N19  SING N N 246 
PRD_000280 C73 N20  SING N N 247 
PRD_000280 C77 N21  SING N N 248 
PRD_000280 C80 N22  SING N N 249 
# 
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_000280 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N)C)C(NC(=O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CCCCN)CCCCN)C)CSSC1)CCC(=O)O)CO)CCC2)CCC(=O)O)Cc4c3ccccc3nc4)CCC(=O)N)Cc6c5ccccc5nc6)CC(C)C)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_000280 InChI            InChI                1.03  "InChI=1S/C80H118N22O22S2/c1-40(2)31-55-74(118)101-59(77(121)91-43(5)67(111)90-41(3)66(85)110)38-125-126-39-60(100-68(112)42(4)89-63(105)36-88-70(114)51(20-11-13-29-82)92-69(113)48(83)17-10-12-28-81)78(122)94-53(23-26-64(106)107)73(117)99-58(37-103)80(124)102-30-14-21-61(102)79(123)95-54(24-27-65(108)109)72(116)97-56(32-44-34-86-49-18-8-6-15-46(44)49)75(119)93-52(22-25-62(84)104)71(115)98-57(76(120)96-55)33-45-35-87-50-19-9-7-16-47(45)50/h6-9,15-16,18-19,34-35,40-43,48,51-61,86-87,103H,10-14,17,20-33,36-39,81-83H2,1-5H3,(H2,84,104)(H2,85,110)(H,88,114)(H,89,105)(H,90,111)(H,91,121)(H,92,113)(H,93,119)(H,94,122)(H,95,123)(H,96,120)(H,97,116)(H,98,115)(H,99,117)(H,100,112)(H,101,118)(H,106,107)(H,108,109)/t41-,42+,43-,48?,51-,52-,53-,54?,55-,56-,57-,58+,59-,60-,61-/m1/s1" 
PRD_000280 InChIKey         InChI                1.03  WJMGNZRGCHMTCV-CNGFOJQLSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_000280 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]6CCCN6C(=O)[C@@H](CO)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC1=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)C(N)CCCCN"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_000280 SMILES           CACTVS               3.370 "CC(C)C[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)[CH](CCC(O)=O)NC(=O)[CH]6CCCN6C(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N[CH](C)C(=O)N[CH](C)C(N)=O)NC(=O)[CH](C)NC(=O)CNC(=O)[CH](CCCCN)NC(=O)C(N)CCCCN"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_000280 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@H]1CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)Cc3c[nH]c4c3cccc4)CCC(=O)N)Cc5c[nH]c6c5cccc6)CCC(=O)O)CO)CCC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)N"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
PRD_000280 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc3c[nH]c4c3cccc4)CCC(=O)N)Cc5c[nH]c6c5cccc6)CCC(=O)O)CO)CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)N)C(=O)NC(C)C(=O)NC(C)C(=O)N"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000280 "SYSTEMATIC NAME" ACDLabs              12.01 "lysyl-D-lysylglycyl-N-[(3S,6R,9R,12R,15R,18S,23S,26S,29S,34aR)-18-{[(2R)-1-{[(2R)-1-amino-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]carbamoyl}-9-(3-amino-3-oxopropyl)-3,26-bis(2-carboxyethyl)-29-(hydroxymethyl)-6,12-bis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,24,27,30-nonaoxotriacontahydro-1H,22H-pyrrolo[2,1-v][1,2,5,8,11,14,17,20,23,26,29]dithianonaazacyclodotriacontin-23-yl]-D-alaninamide"                                                                                                                             
PRD_000280 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(3R,6R,9S,14S,17R,20R,23R,26R,29R,32R)-9-[[(2R)-2-[2-[[(2R)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]ethanoylamino]propanoyl]amino]-14-[[(2R)-1-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]-23-(3-azanyl-3-oxidanylidene-propyl)-3-(hydroxymethyl)-6-(3-hydroxy-3-oxopropyl)-20,26-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25,28,31-nonakis(oxidanylidene)-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-29-yl]propanoic acid" 
# 
