data_PRDCC_000488
# 
_chem_comp.id                                    PRD_000488 
_chem_comp.name                                  "TRIOSTIN A" 
_chem_comp.formula                               "C50 H62 N12 O12 S2" 
_chem_comp.formula_weight                        1087.230 
_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_000488 N1  N1  N 0 1 N N N 4.031  3.107  1.694  5.120   1.905  0.664  DSN 1  N    polymer     1 1 1   ? ? ? 
PRD_000488 C1  C1  C 0 1 N N R 3.757  4.038  2.866  4.285   0.730  0.927  DSN 1  CA   polymer     1 1 2   ? ? ? 
PRD_000488 C2  C2  C 0 1 N N N 2.281  4.307  3.242  4.852   -0.458 0.185  DSN 1  C    polymer     1 1 3   ? ? ? 
PRD_000488 O1  O1  O 0 1 N N N 1.999  4.689  4.360  5.971   -0.837 0.453  DSN 1  O    polymer     1 1 4   ? ? ? 
PRD_000488 C3  C3  C 0 1 N N N 4.505  3.463  4.122  4.269   0.438  2.429  DSN 1  CB   polymer     1 1 5   ? ? ? 
PRD_000488 O2  O2  O 0 1 N N N 4.068  2.123  4.268  3.353   -0.653 2.712  DSN 1  OG   polymer     1 1 6   ? ? ? 
PRD_000488 N2  N2  N 0 1 N N N 1.375  4.121  2.322  4.119   -1.044 -0.778 ALA 2  N    polymer     1 1 7   ? ? ? 
PRD_000488 C4  C4  C 0 1 N N S -0.076 4.364  2.640  4.490   -2.304 -1.407 ALA 2  CA   polymer     1 1 8   ? ? ? 
PRD_000488 C5  C5  C 0 1 N N N -0.722 3.057  3.181  3.371   -2.847 -2.253 ALA 2  C    polymer     1 1 9   ? ? ? 
PRD_000488 O3  O3  O 0 1 N N N -0.177 1.997  2.933  3.612   -3.135 -3.415 ALA 2  O    polymer     1 1 10  ? ? ? 
PRD_000488 C6  C6  C 0 1 N N N -0.740 4.849  1.337  4.904   -3.350 -0.371 ALA 2  CB   polymer     1 1 11  ? ? ? 
PRD_000488 N3  N3  N 0 1 N N N -1.843 3.187  3.871  2.116   -3.042 -1.804 NCY 3  N    polymer     1 1 12  ? ? ? 
PRD_000488 C7  C7  C 0 1 N N R -2.516 1.943  4.444  1.135   -3.668 -2.690 NCY 3  CA   polymer     1 1 13  ? ? ? 
PRD_000488 C8  C8  C 0 1 N N N -2.353 2.138  5.996  0.001   -4.339 -1.920 NCY 3  CB   polymer     1 1 14  ? ? ? 
PRD_000488 S1  S1  S 0 1 N N N -2.556 0.766  7.158  0.631   -5.439 -0.630 NCY 3  SG   polymer     1 1 15  ? ? ? 
PRD_000488 C9  C9  C 0 1 N N N -2.900 4.263  3.742  1.741   -2.635 -0.449 NCY 3  CN   polymer     1 1 16  ? ? ? 
PRD_000488 C10 C10 C 0 1 N N N -4.002 1.645  3.990  0.579   -2.702 -3.690 NCY 3  C    polymer     1 1 17  ? ? ? 
PRD_000488 O4  O4  O 0 1 N N N -4.942 1.751  4.764  0.939   -2.835 -4.859 NCY 3  O    polymer     1 1 18  ? ? ? 
PRD_000488 N4  N4  N 0 1 N N N -4.185 1.285  2.724  -0.267  -1.702 -3.431 MVA 4  N    polymer     1 1 19  ? ? ? 
PRD_000488 C11 C11 C 0 1 N N N -3.143 0.701  1.797  -0.038  -0.721 -2.376 MVA 4  CN   polymer     1 1 20  ? ? ? 
PRD_000488 C12 C12 C 0 1 N N S -5.589 0.977  2.221  -1.494  -1.578 -4.240 MVA 4  CA   polymer     1 1 21  ? ? ? 
PRD_000488 C13 C13 C 0 1 N N N -6.075 2.148  1.241  -2.317  -2.862 -4.121 MVA 4  CB   polymer     1 1 22  ? ? ? 
PRD_000488 C14 C14 C 0 1 N N N -6.479 3.387  2.042  -3.655  -2.677 -4.839 MVA 4  CG1  polymer     1 1 23  ? ? ? 
PRD_000488 C15 C15 C 0 1 N N N -4.981 2.655  0.302  -1.550  -4.020 -4.762 MVA 4  CG2  polymer     1 1 24  ? ? ? 
PRD_000488 C16 C16 C 0 1 N N N -5.738 -0.411 1.506  -2.315  -0.414 -3.755 MVA 4  C    polymer     1 1 25  ? ? ? 
PRD_000488 O5  O5  O 0 1 N N N -5.941 -0.546 0.312  -2.194  0.660  -4.298 MVA 4  O    polymer     1 1 26  ? ? ? 
PRD_000488 N5  N5  N 0 1 N N N -4.595 -2.862 0.193  -5.076  1.911  -0.681 DSN 5  N    polymer     1 1 27  ? ? ? 
PRD_000488 C17 C17 C 0 1 N N R -4.769 -3.567 1.526  -4.194  0.774  -0.954 DSN 5  CA   polymer     1 1 28  ? ? ? 
PRD_000488 C18 C18 C 0 1 N N N -3.545 -3.672 2.473  -4.778  -0.469 -0.323 DSN 5  C    polymer     1 1 29  ? ? ? 
PRD_000488 O6  O6  O 0 1 N N N -3.712 -3.813 3.666  -5.817  -0.913 -0.759 DSN 5  O    polymer     1 1 30  ? ? ? 
PRD_000488 C19 C19 C 0 1 N N N -5.944 -2.851 2.274  -4.060  0.571  -2.464 DSN 5  CB   polymer     1 1 31  ? ? ? 
PRD_000488 O7  O7  O 0 1 N N N -5.613 -1.472 2.304  -3.184  -0.553 -2.741 DSN 5  OG   polymer     1 1 32  ? ? ? 
PRD_000488 N6  N6  N 0 1 N N N -2.354 -3.616 1.947  -4.147  -1.023 0.729  ALA 6  N    polymer     1 1 33  ? ? ? 
PRD_000488 C20 C20 C 0 1 N N S -1.137 -3.716 2.830  -4.483  -2.330 1.275  ALA 6  CA   polymer     1 1 34  ? ? ? 
PRD_000488 C21 C21 C 0 1 N N N -0.722 -2.352 3.445  -3.409  -2.838 2.193  ALA 6  C    polymer     1 1 35  ? ? ? 
PRD_000488 O8  O8  O 0 1 N N N -1.058 -1.329 2.877  -3.738  -3.213 3.305  ALA 6  O    polymer     1 1 36  ? ? ? 
PRD_000488 C22 C22 C 0 1 N N N -0.046 -4.315 1.952  -4.727  -3.358 0.170  ALA 6  CB   polymer     1 1 37  ? ? ? 
PRD_000488 N7  N7  N 0 1 N N N 0.003  -2.415 4.554  -2.105  -2.907 1.864  NCY 7  N    polymer     1 1 38  ? ? ? 
PRD_000488 C23 C23 C 0 1 N N R 0.446  -1.133 5.253  -1.172  -3.518 2.813  NCY 7  CA   polymer     1 1 39  ? ? ? 
PRD_000488 C24 C24 C 0 1 N N N -0.369 -1.193 6.593  -0.103  -4.336 2.093  NCY 7  CB   polymer     1 1 40  ? ? ? 
PRD_000488 S2  S2  S 0 1 N N N -0.650 0.275  7.617  -0.840  -5.367 0.799  NCY 7  SG   polymer     1 1 41  ? ? ? 
PRD_000488 C25 C25 C 0 1 N N N 1.033  -3.459 4.939  -1.630  -2.386 0.580  NCY 7  CN   polymer     1 1 42  ? ? ? 
PRD_000488 C26 C26 C 0 1 N N N 1.993  -0.849 5.455  -0.556  -2.526 3.743  NCY 7  C    polymer     1 1 43  ? ? ? 
PRD_000488 O9  O9  O 0 1 N N N 2.509  -0.869 6.562  -0.961  -2.540 4.909  NCY 7  O    polymer     1 1 44  ? ? ? 
PRD_000488 N8  N8  N 0 1 N N N 2.712  -0.602 4.367  0.380   -1.617 3.464  MVA 8  N    polymer     1 1 45  ? ? ? 
PRD_000488 C27 C27 C 0 1 N N N 2.156  -0.148 3.039  0.214   -0.576 2.454  MVA 8  CN   polymer     1 1 46  ? ? ? 
PRD_000488 C28 C28 C 0 1 N N S 4.204  -0.311 4.482  1.650   -1.648 4.214  MVA 8  CA   polymer     1 1 47  ? ? ? 
PRD_000488 C29 C29 C 0 1 N N N 5.045  -1.528 3.875  2.363   -2.978 3.970  MVA 8  CB   polymer     1 1 48  ? ? ? 
PRD_000488 C30 C30 C 0 1 N N N 5.080  -2.718 4.840  3.764   -2.926 4.582  MVA 8  CG1  polymer     1 1 49  ? ? ? 
PRD_000488 C31 C31 C 0 1 N N N 4.430  -2.076 2.594  1.564   -4.111 4.618  MVA 8  CG2  polymer     1 1 50  ? ? ? 
PRD_000488 C32 C32 C 0 1 N N N 4.638  1.022  3.783  2.540   -0.516 3.772  MVA 8  C    polymer     1 1 51  ? ? ? 
PRD_000488 O10 O10 O 0 1 N N N 5.426  1.078  2.854  2.526   0.524  4.387  MVA 8  O    polymer     1 1 52  ? ? ? 
PRD_000488 N9  N9  N 0 1 Y N N 4.850  1.219  -0.230 6.713   4.164  0.143  QUI 9  N1   non-polymer 2 2 53  ? ? ? 
PRD_000488 C33 C33 C 0 1 Y N N 4.807  2.548  -0.528 5.748   3.843  -0.702 QUI 9  C2   non-polymer 2 2 54  ? ? ? 
PRD_000488 C34 C34 C 0 1 Y N N 4.995  2.984  -1.854 5.517   4.619  -1.850 QUI 9  C3   non-polymer 2 2 55  ? ? ? 
PRD_000488 N10 N10 N 0 1 Y N N 5.223  2.092  -2.855 6.256   5.675  -2.102 QUI 9  N4   non-polymer 2 2 56  ? ? ? 
PRD_000488 C35 C35 C 0 1 Y N N 5.517  -0.147 -3.585 8.042   7.142  -1.503 QUI 9  C5   non-polymer 2 2 57  ? ? ? 
PRD_000488 C36 C36 C 0 1 Y N N 5.578  -1.519 -3.285 9.034   7.465  -0.629 QUI 9  C6   non-polymer 2 2 58  ? ? ? 
PRD_000488 C37 C37 C 0 1 Y N N 5.390  -1.981 -1.955 9.266   6.697  0.512  QUI 9  C7   non-polymer 2 2 59  ? ? ? 
PRD_000488 C38 C38 C 0 1 Y N N 5.140  -1.038 -0.931 8.508   5.601  0.783  QUI 9  C8   non-polymer 2 2 60  ? ? ? 
PRD_000488 C39 C39 C 0 1 Y N N 5.080  0.330  -1.225 7.472   5.233  -0.097 QUI 9  C9   non-polymer 2 2 61  ? ? ? 
PRD_000488 C40 C40 C 0 1 Y N N 5.269  0.769  -2.552 7.237   6.016  -1.258 QUI 9  C10  non-polymer 2 2 62  ? ? ? 
PRD_000488 C41 C41 C 0 1 N N N 4.573  3.527  0.556  4.903   2.654  -0.436 QUI 9  C    non-polymer 2 2 63  ? ? ? 
PRD_000488 O11 O11 O 0 1 N N N 4.884  4.712  0.389  4.015   2.355  -1.209 QUI 9  O1   non-polymer 2 2 64  ? ? ? 
PRD_000488 N11 N11 N 0 1 Y N N -4.468 -1.330 -2.108 -6.760  4.097  -0.139 QUI 10 N1   non-polymer 2 3 65  ? ? ? 
PRD_000488 C42 C42 C 0 1 Y N N -4.390 -2.687 -2.197 -5.849  3.745  0.752  QUI 10 C2   non-polymer 2 3 66  ? ? ? 
PRD_000488 C43 C43 C 0 1 Y N N -4.167 -3.305 -3.443 -5.720  4.453  1.959  QUI 10 C3   non-polymer 2 3 67  ? ? ? 
PRD_000488 N12 N12 N 0 1 Y N N -4.029 -2.561 -4.572 -6.502  5.474  2.220  QUI 10 N4   non-polymer 2 3 68  ? ? ? 
PRD_000488 C44 C44 C 0 1 Y N N -3.977 -0.447 -5.647 -8.280  6.936  1.585  QUI 10 C5   non-polymer 2 3 69  ? ? ? 
PRD_000488 C45 C45 C 0 1 Y N N -4.068 0.954  -5.567 -9.215  7.292  0.663  QUI 10 C6   non-polymer 2 3 70  ? ? ? 
PRD_000488 C46 C46 C 0 1 Y N N -4.293 1.598  -4.321 -9.346  6.591  -0.535 QUI 10 C7   non-polymer 2 3 71  ? ? ? 
PRD_000488 C47 C47 C 0 1 Y N N -4.423 0.806  -3.157 -8.542  5.531  -0.818 QUI 10 C8   non-polymer 2 3 72  ? ? ? 
PRD_000488 C48 C48 C 0 1 Y N N -4.333 -0.589 -3.231 -7.562  5.133  0.111  QUI 10 C9   non-polymer 2 3 73  ? ? ? 
PRD_000488 C49 C49 C 0 1 Y N N -4.110 -1.209 -4.477 -7.430  5.846  1.331  QUI 10 C10  non-polymer 2 3 74  ? ? ? 
PRD_000488 C50 C50 C 0 1 N N N -4.558 -3.497 -0.972 -4.956  2.594  0.475  QUI 10 C    non-polymer 2 3 75  ? ? ? 
PRD_000488 O12 O12 O 0 1 N N N -4.664 -4.728 -1.051 -4.117  2.266  1.291  QUI 10 O1   non-polymer 2 3 76  ? ? ? 
PRD_000488 H1  H1  H 0 1 N N N 3.793  2.140  1.784  5.826   2.147  1.283  DSN 1  H    polymer     1 1 77  ? ? ? 
PRD_000488 H2  H2  H 0 1 N N N 4.218  5.010  2.634  3.269   0.925  0.580  DSN 1  HA   polymer     1 1 78  ? ? ? 
PRD_000488 H3  H3  H 0 1 N N N 5.593  3.493  3.964  5.274   0.167  2.755  DSN 1  HB2  polymer     1 1 79  ? ? ? 
PRD_000488 H4  H4  H 0 1 N N N 4.248  4.047  5.018  3.948   1.332  2.967  DSN 1  HB3  polymer     1 1 80  ? ? ? 
PRD_000488 H5  H5  H 0 1 N N N 1.644  3.818  1.408  3.314   -0.573 -1.088 ALA 2  H    polymer     1 1 81  ? ? ? 
PRD_000488 H6  H6  H 0 1 N N N -0.162 5.150  3.405  5.354   -2.119 -2.064 ALA 2  HA   polymer     1 1 82  ? ? ? 
PRD_000488 H7  H7  H 0 1 N N N -1.808 5.041  1.519  4.073   -3.537 0.309  ALA 2  HB1  polymer     1 1 83  ? ? ? 
PRD_000488 H8  H8  H 0 1 N N N -0.253 5.776  1.000  5.174   -4.276 -0.879 ALA 2  HB2  polymer     1 1 84  ? ? ? 
PRD_000488 H9  H9  H 0 1 N N N -0.633 4.076  0.562  5.760   -2.983 0.194  ALA 2  HB3  polymer     1 1 85  ? ? ? 
PRD_000488 H10 H10 H 0 1 N N N -1.909 1.071  4.159  1.659   -4.466 -3.246 NCY 3  HA   polymer     1 1 86  ? ? ? 
PRD_000488 H11 H11 H 0 1 N N N -1.336 2.527  6.153  -0.659  -3.590 -1.492 NCY 3  HB2  polymer     1 1 87  ? ? ? 
PRD_000488 H12 H12 H 0 1 N N N -3.088 2.902  6.290  -0.595  -4.936 -2.628 NCY 3  HB3  polymer     1 1 88  ? ? ? 
PRD_000488 H13 H13 H 0 0 N N N -2.446 5.176  3.330  2.403   -1.836 -0.114 NCY 3  HCN1 polymer     1 1 89  ? ? ? 
PRD_000488 H14 H14 H 0 0 N N N -3.697 3.915  3.069  0.711   -2.278 -0.449 NCY 3  HCN2 polymer     1 1 90  ? ? ? 
PRD_000488 H15 H15 H 0 0 N N N -3.325 4.480  4.733  1.831   -3.487 0.224  NCY 3  HCN3 polymer     1 1 91  ? ? ? 
PRD_000488 H16 H16 H 0 1 N N N -2.139 0.935  2.179  0.941   -0.890 -1.929 MVA 4  HN1  polymer     1 1 92  ? ? ? 
PRD_000488 H17 H17 H 0 1 N N N -3.270 -0.390 1.744  -0.077  0.283  -2.799 MVA 4  HN2  polymer     1 1 93  ? ? ? 
PRD_000488 H18 H18 H 0 1 N N N -3.263 1.133  0.792  -0.809  -0.823 -1.612 MVA 4  HN3  polymer     1 1 94  ? ? ? 
PRD_000488 H19 H19 H 0 1 N N N -6.268 0.977  3.086  -1.213  -1.418 -5.282 MVA 4  HA   polymer     1 1 95  ? ? ? 
PRD_000488 H20 H20 H 0 1 N N N -6.933 1.788  0.654  -2.496  -3.082 -3.069 MVA 4  HB   polymer     1 1 96  ? ? ? 
PRD_000488 H21 H21 H 0 0 N N N -6.809 4.178  1.353  -3.476  -2.456 -5.891 MVA 4  HG11 polymer     1 1 97  ? ? ? 
PRD_000488 H22 H22 H 0 0 N N N -7.302 3.130  2.725  -4.242  -3.592 -4.755 MVA 4  HG12 polymer     1 1 98  ? ? ? 
PRD_000488 H23 H23 H 0 0 N N N -5.617 3.744  2.624  -4.202  -1.852 -4.383 MVA 4  HG13 polymer     1 1 99  ? ? ? 
PRD_000488 H24 H24 H 0 0 N N N -5.386 3.453  -0.337 -0.659  -4.236 -4.173 MVA 4  HG21 polymer     1 1 100 ? ? ? 
PRD_000488 H25 H25 H 0 0 N N N -4.143 3.050  0.895  -2.187  -4.904 -4.794 MVA 4  HG22 polymer     1 1 101 ? ? ? 
PRD_000488 H26 H26 H 0 0 N N N -4.626 1.826  -0.328 -1.258  -3.746 -5.775 MVA 4  HG23 polymer     1 1 102 ? ? ? 
PRD_000488 H27 H27 H 0 1 N N N -4.503 -1.866 0.193  -5.745  2.173  -1.332 DSN 5  H    polymer     1 1 103 ? ? ? 
PRD_000488 H28 H28 H 0 1 N N N -5.103 -4.594 1.315  -3.210  0.968  -0.521 DSN 5  HA   polymer     1 1 104 ? ? ? 
PRD_000488 H29 H29 H 0 1 N N N -6.890 -3.004 1.733  -5.047  0.381  -2.892 DSN 5  HB2  polymer     1 1 105 ? ? ? 
PRD_000488 H30 H30 H 0 1 N N N -6.039 -3.243 3.298  -3.646  1.477  -2.915 DSN 5  HB3  polymer     1 1 106 ? ? ? 
PRD_000488 H31 H31 H 0 1 N N N -2.248 -3.507 0.959  -3.440  -0.491 1.165  ALA 6  H    polymer     1 1 107 ? ? ? 
PRD_000488 H32 H32 H 0 1 N N N -1.350 -4.415 3.652  -5.410  -2.235 1.859  ALA 6  HA   polymer     1 1 108 ? ? ? 
PRD_000488 H33 H33 H 0 1 N N N 0.880  -4.418 2.536  -3.827  -3.460 -0.436 ALA 6  HB1  polymer     1 1 109 ? ? ? 
PRD_000488 H34 H34 H 0 1 N N N -0.366 -5.305 1.594  -4.975  -4.320 0.618  ALA 6  HB2  polymer     1 1 110 ? ? ? 
PRD_000488 H35 H35 H 0 1 N N N 0.135  -3.655 1.091  -5.553  -3.026 -0.459 ALA 6  HB3  polymer     1 1 111 ? ? ? 
PRD_000488 H36 H36 H 0 1 N N N 0.044  -0.289 4.674  -1.760  -4.231 3.426  NCY 7  HA   polymer     1 1 112 ? ? ? 
PRD_000488 H37 H37 H 0 1 N N N -1.365 -1.579 6.330  0.650   -3.680 1.667  NCY 7  HB2  polymer     1 1 113 ? ? ? 
PRD_000488 H38 H38 H 0 1 N N N 0.149  -1.921 7.235  0.391   -4.990 2.824  NCY 7  HB3  polymer     1 1 114 ? ? ? 
PRD_000488 H39 H39 H 0 0 N N N 0.777  -4.419 4.467  -1.785  -1.308 0.546  NCY 7  HCN1 polymer     1 1 115 ? ? ? 
PRD_000488 H40 H40 H 0 0 N N N 2.027  -3.136 4.597  -0.568  -2.605 0.470  NCY 7  HCN2 polymer     1 1 116 ? ? ? 
PRD_000488 H41 H41 H 0 0 N N N 1.042  -3.579 6.032  -2.184  -2.859 -0.231 NCY 7  HCN3 polymer     1 1 117 ? ? ? 
PRD_000488 H42 H42 H 0 1 N N N 1.081  -0.375 2.994  -0.800  -0.614 2.057  MVA 8  HN1  polymer     1 1 118 ? ? ? 
PRD_000488 H43 H43 H 0 1 N N N 2.307  0.936  2.930  0.390   0.400  2.907  MVA 8  HN2  polymer     1 1 119 ? ? ? 
PRD_000488 H44 H44 H 0 1 N N N 2.676  -0.675 2.225  0.927   -0.736 1.646  MVA 8  HN3  polymer     1 1 120 ? ? ? 
PRD_000488 H45 H45 H 0 1 N N N 4.460  -0.232 5.549  1.431   -1.541 5.277  MVA 8  HA   polymer     1 1 121 ? ? ? 
PRD_000488 H46 H46 H 0 1 N N N 6.071  -1.184 3.676  2.441   -3.156 2.897  MVA 8  HB   polymer     1 1 122 ? ? ? 
PRD_000488 H47 H47 H 0 0 N N N 5.665  -3.536 4.393  3.685   -2.748 5.654  MVA 8  HG11 polymer     1 1 123 ? ? ? 
PRD_000488 H48 H48 H 0 0 N N N 5.547  -2.408 5.787  4.272   -3.874 4.407  MVA 8  HG12 polymer     1 1 124 ? ? ? 
PRD_000488 H49 H49 H 0 0 N N N 4.054  -3.064 5.033  4.332   -2.119 4.120  MVA 8  HG13 polymer     1 1 125 ? ? ? 
PRD_000488 H50 H50 H 0 0 N N N 5.044  -2.908 2.219  0.554   -4.123 4.210  MVA 8  HG21 polymer     1 1 126 ? ? ? 
PRD_000488 H51 H51 H 0 0 N N N 3.412  -2.436 2.801  2.052   -5.063 4.410  MVA 8  HG22 polymer     1 1 127 ? ? ? 
PRD_000488 H52 H52 H 0 0 N N N 4.390  -1.279 1.837  1.520   -3.953 5.696  MVA 8  HG23 polymer     1 1 128 ? ? ? 
PRD_000488 H53 H53 H 0 1 N N N 4.958  4.040  -2.079 4.726   4.345  -2.532 QUI 9  H3   non-polymer 2 2 129 ? ? ? 
PRD_000488 H54 H54 H 0 1 N N N 5.659  0.198  -4.599 7.876   7.747  -2.382 QUI 9  H5   non-polymer 2 2 130 ? ? ? 
PRD_000488 H55 H55 H 0 1 N N N 5.770  -2.230 -4.075 9.650   8.331  -0.821 QUI 9  H6   non-polymer 2 2 131 ? ? ? 
PRD_000488 H56 H56 H 0 1 N N N 5.437  -3.036 -1.729 10.059  6.976  1.189  QUI 9  H7   non-polymer 2 2 132 ? ? ? 
PRD_000488 H57 H57 H 0 1 N N N 4.994  -1.375 0.085  8.699   5.015  1.670  QUI 9  H8   non-polymer 2 2 133 ? ? ? 
PRD_000488 H58 H58 H 0 1 N N N -4.105 -4.382 -3.502 -4.972  4.154  2.678  QUI 10 H3   non-polymer 2 3 134 ? ? ? 
PRD_000488 H59 H59 H 0 1 N N N -3.807 -0.930 -6.598 -8.192  7.489  2.509  QUI 10 H5   non-polymer 2 3 135 ? ? ? 
PRD_000488 H60 H60 H 0 1 N N N -3.966 1.547  -6.464 -9.867  8.130  0.863  QUI 10 H6   non-polymer 2 3 136 ? ? ? 
PRD_000488 H61 H61 H 0 1 N N N -4.364 2.674  -4.264 -10.097 6.895  -1.250 QUI 10 H7   non-polymer 2 3 137 ? ? ? 
PRD_000488 H62 H62 H 0 1 N N N -4.593 1.281  -2.202 -8.656  4.998  -1.750 QUI 10 H8   non-polymer 2 3 138 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_000488 N1  C1  SING N N 1   
PRD_000488 N1  H1  SING N N 2   
PRD_000488 C1  C2  SING N N 3   
PRD_000488 C1  C3  SING N N 4   
PRD_000488 C1  H2  SING N N 5   
PRD_000488 C2  O1  DOUB N N 6   
PRD_000488 C3  O2  SING N N 7   
PRD_000488 C3  H3  SING N N 8   
PRD_000488 C3  H4  SING N N 9   
PRD_000488 N2  C4  SING N N 10  
PRD_000488 N2  H5  SING N N 11  
PRD_000488 C4  C5  SING N N 12  
PRD_000488 C4  C6  SING N N 13  
PRD_000488 C4  H6  SING N N 14  
PRD_000488 C5  O3  DOUB N N 15  
PRD_000488 C6  H7  SING N N 16  
PRD_000488 C6  H8  SING N N 17  
PRD_000488 C6  H9  SING N N 18  
PRD_000488 N3  C7  SING N N 19  
PRD_000488 N3  C9  SING N N 20  
PRD_000488 C7  C8  SING N N 21  
PRD_000488 C7  C10 SING N N 22  
PRD_000488 C7  H10 SING N N 23  
PRD_000488 C8  S1  SING N N 24  
PRD_000488 C8  H11 SING N N 25  
PRD_000488 C8  H12 SING N N 26  
PRD_000488 C9  H13 SING N N 27  
PRD_000488 C9  H14 SING N N 28  
PRD_000488 C9  H15 SING N N 29  
PRD_000488 C10 O4  DOUB N N 30  
PRD_000488 N4  C11 SING N N 31  
PRD_000488 N4  C12 SING N N 32  
PRD_000488 C11 H16 SING N N 33  
PRD_000488 C11 H17 SING N N 34  
PRD_000488 C11 H18 SING N N 35  
PRD_000488 C12 C13 SING N N 36  
PRD_000488 C12 C16 SING N N 37  
PRD_000488 C12 H19 SING N N 38  
PRD_000488 C13 C14 SING N N 39  
PRD_000488 C13 C15 SING N N 40  
PRD_000488 C13 H20 SING N N 41  
PRD_000488 C14 H21 SING N N 42  
PRD_000488 C14 H22 SING N N 43  
PRD_000488 C14 H23 SING N N 44  
PRD_000488 C15 H24 SING N N 45  
PRD_000488 C15 H25 SING N N 46  
PRD_000488 C15 H26 SING N N 47  
PRD_000488 C16 O5  DOUB N N 48  
PRD_000488 N5  C17 SING N N 49  
PRD_000488 N5  H27 SING N N 50  
PRD_000488 C17 C18 SING N N 51  
PRD_000488 C17 C19 SING N N 52  
PRD_000488 C17 H28 SING N N 53  
PRD_000488 C18 O6  DOUB N N 54  
PRD_000488 C19 O7  SING N N 55  
PRD_000488 C19 H29 SING N N 56  
PRD_000488 C19 H30 SING N N 57  
PRD_000488 N6  C20 SING N N 58  
PRD_000488 N6  H31 SING N N 59  
PRD_000488 C20 C21 SING N N 60  
PRD_000488 C20 C22 SING N N 61  
PRD_000488 C20 H32 SING N N 62  
PRD_000488 C21 O8  DOUB N N 63  
PRD_000488 C22 H33 SING N N 64  
PRD_000488 C22 H34 SING N N 65  
PRD_000488 C22 H35 SING N N 66  
PRD_000488 N7  C23 SING N N 67  
PRD_000488 N7  C25 SING N N 68  
PRD_000488 C23 C24 SING N N 69  
PRD_000488 C23 C26 SING N N 70  
PRD_000488 C23 H36 SING N N 71  
PRD_000488 C24 S2  SING N N 72  
PRD_000488 C24 H37 SING N N 73  
PRD_000488 C24 H38 SING N N 74  
PRD_000488 C25 H39 SING N N 75  
PRD_000488 C25 H40 SING N N 76  
PRD_000488 C25 H41 SING N N 77  
PRD_000488 C26 O9  DOUB N N 78  
PRD_000488 N8  C27 SING N N 79  
PRD_000488 N8  C28 SING N N 80  
PRD_000488 C27 H42 SING N N 81  
PRD_000488 C27 H43 SING N N 82  
PRD_000488 C27 H44 SING N N 83  
PRD_000488 C28 C29 SING N N 84  
PRD_000488 C28 C32 SING N N 85  
PRD_000488 C28 H45 SING N N 86  
PRD_000488 C29 C30 SING N N 87  
PRD_000488 C29 C31 SING N N 88  
PRD_000488 C29 H46 SING N N 89  
PRD_000488 C30 H47 SING N N 90  
PRD_000488 C30 H48 SING N N 91  
PRD_000488 C30 H49 SING N N 92  
PRD_000488 C31 H50 SING N N 93  
PRD_000488 C31 H51 SING N N 94  
PRD_000488 C31 H52 SING N N 95  
PRD_000488 C32 O10 DOUB N N 96  
PRD_000488 N9  C33 DOUB Y N 97  
PRD_000488 N9  C39 SING Y N 98  
PRD_000488 C33 C34 SING Y N 99  
PRD_000488 C33 C41 SING N N 100 
PRD_000488 C34 N10 DOUB Y N 101 
PRD_000488 C34 H53 SING N N 102 
PRD_000488 N10 C40 SING Y N 103 
PRD_000488 C35 C36 DOUB Y N 104 
PRD_000488 C35 C40 SING Y N 105 
PRD_000488 C35 H54 SING N N 106 
PRD_000488 C36 C37 SING Y N 107 
PRD_000488 C36 H55 SING N N 108 
PRD_000488 C37 C38 DOUB Y N 109 
PRD_000488 C37 H56 SING N N 110 
PRD_000488 C38 C39 SING Y N 111 
PRD_000488 C38 H57 SING N N 112 
PRD_000488 C39 C40 DOUB Y N 113 
PRD_000488 C41 O11 DOUB N N 114 
PRD_000488 N11 C42 DOUB Y N 115 
PRD_000488 N11 C48 SING Y N 116 
PRD_000488 C42 C43 SING Y N 117 
PRD_000488 C42 C50 SING N N 118 
PRD_000488 C43 N12 DOUB Y N 119 
PRD_000488 C43 H58 SING N N 120 
PRD_000488 N12 C49 SING Y N 121 
PRD_000488 C44 C45 DOUB Y N 122 
PRD_000488 C44 C49 SING Y N 123 
PRD_000488 C44 H59 SING N N 124 
PRD_000488 C45 C46 SING Y N 125 
PRD_000488 C45 H60 SING N N 126 
PRD_000488 C46 C47 DOUB Y N 127 
PRD_000488 C46 H61 SING N N 128 
PRD_000488 C47 C48 SING Y N 129 
PRD_000488 C47 H62 SING N N 130 
PRD_000488 C48 C49 DOUB Y N 131 
PRD_000488 C50 O12 DOUB N N 132 
PRD_000488 C2  N2  SING N N 133 
PRD_000488 O2  C32 SING N N 134 
PRD_000488 C5  N3  SING N N 135 
PRD_000488 C10 N4  SING N N 136 
PRD_000488 C16 O7  SING N N 137 
PRD_000488 C18 N6  SING N N 138 
PRD_000488 C21 N7  SING N N 139 
PRD_000488 C26 N8  SING N N 140 
PRD_000488 S1  S2  SING N N 141 
PRD_000488 N1  C41 SING N N 142 
PRD_000488 N5  C50 SING N N 143 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_000488 SMILES           ACDLabs              12.01 "O=C3N(C)C(C(=O)OCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)NC(C(=O)N(C)C4C(=O)N(C)C(C(=O)OCC(C(=O)NC(C(=O)N(C3CSSC4)C)C)NC(=O)c5nc6c(nc5)cccc6)C(C)C)C)C(C)C"                                                                                                                                                                                                                                     
PRD_000488 InChI            InChI                1.03  "InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1" 
PRD_000488 InChIKey         InChI                1.03  GULVULFEAVZHHC-IITWSDOJSA-N                                                                                                                                                                                                                                                                                                                                                            
PRD_000488 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c3cnc4ccccc4n3)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c5cnc6ccccc6n5)C(=O)N[C@@H](C)C(=O)N2C"                                                                                                                                                                                                     
PRD_000488 SMILES           CACTVS               3.370 "CC(C)[CH]1N(C)C(=O)[CH]2CSSC[CH](N(C)C(=O)[CH](C)NC(=O)[CH](COC1=O)NC(=O)c3cnc4ccccc4n3)C(=O)N(C)[CH](C(C)C)C(=O)OC[CH](NC(=O)c5cnc6ccccc6n5)C(=O)N[CH](C)C(=O)N2C"                                                                                                                                                                                                                   
PRD_000488 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N([C@H]2CSSC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)C"                                                                                                                                                                                                     
PRD_000488 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)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_000488 "SYSTEMATIC NAME" ACDLabs              12.01 "N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl]diquinoxaline-2-carboxamide"                                      
PRD_000488 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide" 
# 
