data_PRDCC_000144
# 
_chem_comp.id                                    PRD_000144 
_chem_comp.name                                  "Cyclosporin C" 
_chem_comp.formula                               "C62 H111 N11 O13" 
_chem_comp.formula_weight                        1218.611 
_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_000144 N1   N1   N 0 1 N N N -3.330 39.254 16.625 4.291  -2.831 -0.161 DAL 1  N    polymer 1 1 1   ? ? ? 
PRD_000144 C1   C1   C 0 1 N N R -4.073 38.174 17.270 2.977  -3.483 -0.062 DAL 1  CA   polymer 1 1 2   ? ? ? 
PRD_000144 C2   C2   C 0 1 N N N -5.527 38.591 17.499 1.991  -2.498 0.574  DAL 1  CB   polymer 1 1 3   ? ? ? 
PRD_000144 C3   C3   C 0 1 N N N -3.427 37.798 18.584 3.101  -4.706 0.803  DAL 1  C    polymer 1 1 4   ? ? ? 
PRD_000144 O1   O1   O 0 1 N N N -3.044 38.683 19.355 3.875  -4.687 1.747  DAL 1  O    polymer 1 1 5   ? ? ? 
PRD_000144 N2   N2   N 0 1 N N N -3.526 36.518 18.941 2.386  -5.835 0.573  MLE 2  N    polymer 1 1 6   ? ? ? 
PRD_000144 C4   C4   C 0 1 N N N -4.086 35.450 18.092 2.694  -7.067 1.319  MLE 2  CN   polymer 1 1 7   ? ? ? 
PRD_000144 C5   C5   C 0 1 N N S -2.922 36.074 20.195 1.292  -5.819 -0.423 MLE 2  CA   polymer 1 1 8   ? ? ? 
PRD_000144 C6   C6   C 0 1 N N N -4.002 35.524 21.136 1.231  -7.198 -1.093 MLE 2  CB   polymer 1 1 9   ? ? ? 
PRD_000144 C7   C7   C 0 1 N N N -5.146 36.470 21.535 2.517  -7.436 -1.888 MLE 2  CG   polymer 1 1 10  ? ? ? 
PRD_000144 C8   C8   C 0 1 N N N -6.246 35.657 22.180 2.511  -8.858 -2.453 MLE 2  CD1  polymer 1 1 11  ? ? ? 
PRD_000144 C9   C9   C 0 1 N N N -4.660 37.587 22.462 2.599  -6.431 -3.037 MLE 2  CD2  polymer 1 1 12  ? ? ? 
PRD_000144 C10  C10  C 0 1 N N N -1.802 35.048 20.002 -0.010 -5.551 0.282  MLE 2  C    polymer 1 1 13  ? ? ? 
PRD_000144 O2   O2   O 0 1 N N N -2.009 33.869 20.245 -0.178 -5.976 1.411  MLE 2  O    polymer 1 1 14  ? ? ? 
PRD_000144 N3   N3   N 0 1 N N N -0.658 35.468 19.461 -1.016 -4.867 -0.338 MLE 3  N    polymer 1 1 15  ? ? ? 
PRD_000144 C11  C11  C 0 1 N N N -0.386 36.879 19.203 -1.053 -4.660 -1.788 MLE 3  CN   polymer 1 1 16  ? ? ? 
PRD_000144 C12  C12  C 0 1 N N S 0.473  34.539 19.269 -2.076 -4.338 0.554  MLE 3  CA   polymer 1 1 17  ? ? ? 
PRD_000144 C13  C13  C 0 1 N N N 1.006  34.615 17.829 -1.447 -3.357 1.559  MLE 3  CB   polymer 1 1 18  ? ? ? 
PRD_000144 C14  C14  C 0 1 N N N 0.115  34.164 16.672 -0.300 -4.050 2.297  MLE 3  CG   polymer 1 1 19  ? ? ? 
PRD_000144 C15  C15  C 0 1 N N N 0.953  34.109 15.397 0.123  -3.198 3.495  MLE 3  CD1  polymer 1 1 20  ? ? ? 
PRD_000144 C16  C16  C 0 1 N N N -0.526 32.810 16.978 -0.765 -5.423 2.787  MLE 3  CD2  polymer 1 1 21  ? ? ? 
PRD_000144 C17  C17  C 0 1 N N N 1.636  34.805 20.252 -3.102 -3.587 -0.248 MLE 3  C    polymer 1 1 22  ? ? ? 
PRD_000144 O3   O3   O 0 1 N N N 1.563  35.738 21.050 -2.766 -2.569 -0.828 MLE 3  O    polymer 1 1 23  ? ? ? 
PRD_000144 N4   N4   N 0 1 N N N 2.551  33.843 20.388 -4.399 -3.983 -0.318 MVA 4  N    polymer 1 1 24  ? ? ? 
PRD_000144 C18  C18  C 0 1 N N N 2.457  32.474 19.877 -4.925 -5.160 0.380  MVA 4  CN   polymer 1 1 25  ? ? ? 
PRD_000144 C19  C19  C 0 1 N N S 3.697  34.071 21.277 -5.301 -3.155 -1.157 MVA 4  CA   polymer 1 1 26  ? ? ? 
PRD_000144 C20  C20  C 0 1 N N N 3.639  33.175 22.570 -6.588 -3.954 -1.414 MVA 4  CB   polymer 1 1 27  ? ? ? 
PRD_000144 C21  C21  C 0 1 N N N 4.644  33.677 23.583 -7.507 -3.157 -2.341 MVA 4  CG1  polymer 1 1 28  ? ? ? 
PRD_000144 C22  C22  C 0 1 N N N 2.236  33.231 23.229 -6.235 -5.290 -2.070 MVA 4  CG2  polymer 1 1 29  ? ? ? 
PRD_000144 C23  C23  C 0 1 N N N 5.015  33.869 20.487 -5.651 -1.893 -0.420 MVA 4  C    polymer 1 1 30  ? ? ? 
PRD_000144 O4   O4   O 0 1 N N N 5.632  32.799 20.536 -6.378 -1.964 0.559  MVA 4  O    polymer 1 1 31  ? ? ? 
PRD_000144 N5   N5   N 0 1 N N N 5.306  34.798 19.577 -5.188 -0.674 -0.820 BMT 5  N    polymer 1 1 32  ? ? ? 
PRD_000144 C24  C24  C 0 1 N N N 4.624  36.097 19.599 -4.432 -0.459 -2.055 BMT 5  CN   polymer 1 1 33  ? ? ? 
PRD_000144 C25  C25  C 0 1 N N S 6.520  34.655 18.774 -5.480 0.446  0.114  BMT 5  CA   polymer 1 1 34  ? ? ? 
PRD_000144 C26  C26  C 0 1 N N N 7.713  35.435 19.334 -5.644 1.728  -0.652 BMT 5  C    polymer 1 1 35  ? ? ? 
PRD_000144 O5   O5   O 0 1 N N N 7.597  36.099 20.368 -6.211 1.721  -1.731 BMT 5  O    polymer 1 1 36  ? ? ? 
PRD_000144 C27  C27  C 0 1 N N R 6.287  35.016 17.267 -4.327 0.558  1.116  BMT 5  CB   polymer 1 1 37  ? ? ? 
PRD_000144 O6   O6   O 0 1 N N N 6.101  36.432 17.126 -3.111 0.826  0.415  BMT 5  OG1  polymer 1 1 38  ? ? ? 
PRD_000144 C28  C28  C 0 1 N N R 5.054  34.262 16.677 -4.192 -0.757 1.887  BMT 5  CG2  polymer 1 1 39  ? ? ? 
PRD_000144 C29  C29  C 0 1 N N N 5.166  32.742 16.938 -5.491 -1.039 2.645  BMT 5  CD1  polymer 1 1 40  ? ? ? 
PRD_000144 C30  C30  C 0 1 N N N 4.945  34.539 15.172 -3.034 -0.650 2.881  BMT 5  CD2  polymer 1 1 41  ? ? ? 
PRD_000144 C31  C31  C 0 1 N N N 6.144  34.045 14.305 -2.850 -1.970 3.582  BMT 5  CE   polymer 1 1 42  ? ? ? 
PRD_000144 C32  C32  C 0 1 N N N 6.863  34.875 13.544 -1.738 -2.645 3.425  BMT 5  CZ   polymer 1 1 43  ? ? ? 
PRD_000144 C33  C33  C 0 1 N N N 8.037  34.444 12.677 -1.622 -4.045 3.972  BMT 5  CH   polymer 1 1 44  ? ? ? 
PRD_000144 N6   N6   N 0 1 N N N 8.895  35.208 18.756 -5.197 2.907  -0.145 THR 6  N    polymer 1 1 45  ? ? ? 
PRD_000144 C34  C34  C 0 1 N N S 10.098 35.892 19.223 -5.200 4.089  -1.031 THR 6  CA   polymer 1 1 46  ? ? ? 
PRD_000144 C35  C35  C 0 1 N N N 10.806 36.667 18.107 -4.378 5.176  -0.399 THR 6  C    polymer 1 1 47  ? ? ? 
PRD_000144 O7   O7   O 0 1 N N N 11.786 36.175 17.540 -4.902 5.911  0.424  THR 6  O    polymer 1 1 48  ? ? ? 
PRD_000144 C36  C36  C 0 1 N N R 11.084 34.899 19.927 -6.642 4.596  -1.184 THR 6  CB   polymer 1 1 49  ? ? ? 
PRD_000144 O8   O8   O 0 1 N N N 11.614 33.950 18.987 -6.634 5.864  -1.842 THR 6  OG1  polymer 1 1 50  ? ? ? 
PRD_000144 C37  C37  C 0 1 N N N 10.355 34.134 21.029 -7.280 4.743  0.199  THR 6  CG2  polymer 1 1 51  ? ? ? 
PRD_000144 N7   N7   N 0 1 N N N 10.443 37.940 17.942 -3.066 5.371  -0.722 SAR 7  N    polymer 1 1 52  ? ? ? 
PRD_000144 C38  C38  C 0 1 N N N 11.057 38.752 16.899 -2.448 6.554  -0.076 SAR 7  CA   polymer 1 1 53  ? ? ? 
PRD_000144 C39  C39  C 0 1 N N N 10.002 39.531 16.132 -1.002 6.663  -0.454 SAR 7  C    polymer 1 1 54  ? ? ? 
PRD_000144 O9   O9   O 0 1 N N N 9.937  40.762 16.236 -0.694 7.249  -1.480 SAR 7  O    polymer 1 1 55  ? ? ? 
PRD_000144 C40  C40  C 0 1 N N N 9.442  38.631 18.759 -2.320 4.489  -1.619 SAR 7  CN   polymer 1 1 56  ? ? ? 
PRD_000144 N8   N8   N 0 1 N N N 9.147  38.824 15.390 -0.009 6.155  0.324  MLE 8  N    polymer 1 1 57  ? ? ? 
PRD_000144 C41  C41  C 0 1 N N N 9.372  37.413 15.067 -0.259 5.304  1.487  MLE 8  CN   polymer 1 1 58  ? ? ? 
PRD_000144 C42  C42  C 0 1 N N S 8.069  39.482 14.654 1.370  6.536  -0.058 MLE 8  CA   polymer 1 1 59  ? ? ? 
PRD_000144 C43  C43  C 0 1 N N N 8.115  39.122 13.169 2.165  6.894  1.201  MLE 8  CB   polymer 1 1 60  ? ? ? 
PRD_000144 C44  C44  C 0 1 N N N 8.463  40.248 12.196 1.562  8.143  1.846  MLE 8  CG   polymer 1 1 61  ? ? ? 
PRD_000144 C45  C45  C 0 1 N N N 7.977  39.854 10.797 2.277  8.428  3.169  MLE 8  CD1  polymer 1 1 62  ? ? ? 
PRD_000144 C46  C46  C 0 1 N N N 7.792  41.552 12.621 1.735  9.337  0.905  MLE 8  CD2  polymer 1 1 63  ? ? ? 
PRD_000144 C47  C47  C 0 1 N N N 6.684  39.124 15.227 2.020  5.392  -0.779 MLE 8  C    polymer 1 1 64  ? ? ? 
PRD_000144 O10  O10  O 0 1 N N N 6.050  38.157 14.782 1.433  4.899  -1.736 MLE 8  O    polymer 1 1 65  ? ? ? 
PRD_000144 N9   N9   N 0 1 N N N 6.285  39.809 16.299 3.239  4.946  -0.429 VAL 9  N    polymer 1 1 66  ? ? ? 
PRD_000144 C48  C48  C 0 1 N N S 4.983  39.561 16.925 3.452  3.604  0.127  VAL 9  CA   polymer 1 1 67  ? ? ? 
PRD_000144 C49  C49  C 0 1 N N N 3.854  39.873 15.934 4.737  3.039  -0.417 VAL 9  C    polymer 1 1 68  ? ? ? 
PRD_000144 O11  O11  O 0 1 N N N 3.847  40.937 15.302 5.038  3.253  -1.579 VAL 9  O    polymer 1 1 69  ? ? ? 
PRD_000144 C50  C50  C 0 1 N N N 4.797  40.412 18.190 2.298  2.666  -0.230 VAL 9  CB   polymer 1 1 70  ? ? ? 
PRD_000144 C51  C51  C 0 1 N N N 3.442  40.100 18.845 2.340  2.353  -1.727 VAL 9  CG1  polymer 1 1 71  ? ? ? 
PRD_000144 C52  C52  C 0 1 N N N 5.939  40.154 19.165 2.431  1.367  0.567  VAL 9  CG2  polymer 1 1 72  ? ? ? 
PRD_000144 N10  N10  N 0 1 N N N 2.939  38.924 15.748 5.570  2.298  0.360  MLE 10 N    polymer 1 1 73  ? ? ? 
PRD_000144 C53  C53  C 0 1 N N N 2.956  37.660 16.487 5.285  1.954  1.755  MLE 10 CN   polymer 1 1 74  ? ? ? 
PRD_000144 C54  C54  C 0 1 N N S 1.852  39.129 14.800 6.824  1.852  -0.284 MLE 10 CA   polymer 1 1 75  ? ? ? 
PRD_000144 C55  C55  C 0 1 N N N 1.726  37.940 13.842 7.857  1.508  0.790  MLE 10 CB   polymer 1 1 76  ? ? ? 
PRD_000144 C56  C56  C 0 1 N N N 3.005  37.471 13.127 9.154  1.046  0.122  MLE 10 CG   polymer 1 1 77  ? ? ? 
PRD_000144 C57  C57  C 0 1 N N N 2.648  36.396 12.115 9.826  2.237  -0.563 MLE 10 CD1  polymer 1 1 78  ? ? ? 
PRD_000144 C58  C58  C 0 1 N N N 3.713  38.638 12.455 10.096 0.469  1.181  MLE 10 CD2  polymer 1 1 79  ? ? ? 
PRD_000144 C59  C59  C 0 1 N N N 0.519  39.405 15.456 6.548  0.644  -1.138 MLE 10 C    polymer 1 1 80  ? ? ? 
PRD_000144 O12  O12  O 0 1 N N N 0.428  39.497 16.689 6.642  0.724  -2.347 MLE 10 O    polymer 1 1 81  ? ? ? 
PRD_000144 N11  N11  N 0 1 N N N -0.398 39.896 14.629 6.187  -0.533 -0.552 ALA 11 N    polymer 1 1 82  ? ? ? 
PRD_000144 C60  C60  C 0 1 N N S -1.743 40.227 15.081 6.068  -1.695 -1.460 ALA 11 CA   polymer 1 1 83  ? ? ? 
PRD_000144 C61  C61  C 0 1 N N N -2.411 39.004 15.695 4.690  -2.289 -1.326 ALA 11 C    polymer 1 1 84  ? ? ? 
PRD_000144 O13  O13  O 0 1 N N N -2.263 37.894 15.174 3.938  -2.274 -2.277 ALA 11 O    polymer 1 1 85  ? ? ? 
PRD_000144 C62  C62  C 0 1 N N N -2.575 40.739 13.900 7.122  -2.742 -1.099 ALA 11 CB   polymer 1 1 86  ? ? ? 
PRD_000144 H1   H1   H 0 1 N N N -3.516 40.201 16.888 4.861  -2.791 0.622  DAL 1  H    polymer 1 1 87  ? ? ? 
PRD_000144 H2   H2   H 0 1 N N N -4.068 37.291 16.614 2.641  -3.748 -1.060 DAL 1  HA   polymer 1 1 88  ? ? ? 
PRD_000144 H3   H3   H 0 1 N N N -6.073 37.769 17.985 1.918  -1.606 -0.047 DAL 1  HB1  polymer 1 1 89  ? ? ? 
PRD_000144 H4   H4   H 0 1 N N N -5.556 39.481 18.144 1.010  -2.966 0.655  DAL 1  HB2  polymer 1 1 90  ? ? ? 
PRD_000144 H5   H5   H 0 1 N N N -5.998 38.823 16.533 2.345  -2.221 1.567  DAL 1  HB3  polymer 1 1 91  ? ? ? 
PRD_000144 H6   H6   H 0 1 N N N -4.512 35.892 17.179 3.520  -6.879 2.005  MLE 2  HN1  polymer 1 1 92  ? ? ? 
PRD_000144 H7   H7   H 0 1 N N N -3.289 34.743 17.819 1.816  -7.378 1.884  MLE 2  HN2  polymer 1 1 93  ? ? ? 
PRD_000144 H8   H8   H 0 1 N N N -4.874 34.918 18.645 2.974  -7.854 0.620  MLE 2  HN3  polymer 1 1 94  ? ? ? 
PRD_000144 H9   H9   H 0 1 N N N -2.478 36.951 20.688 1.491  -5.064 -1.175 MLE 2  HA   polymer 1 1 95  ? ? ? 
PRD_000144 H10  H10  H 0 1 N N N -4.454 34.650 20.644 1.128  -7.969 -0.329 MLE 2  HB2  polymer 1 1 96  ? ? ? 
PRD_000144 H11  H11  H 0 1 N N N -3.501 35.205 22.062 0.375  -7.237 -1.767 MLE 2  HB3  polymer 1 1 97  ? ? ? 
PRD_000144 H12  H12  H 0 1 N N N -5.545 36.931 20.619 3.378  -7.310 -1.232 MLE 2  HG   polymer 1 1 98  ? ? ? 
PRD_000144 H13  H13  H 0 0 N N N -7.072 36.323 22.471 1.650  -8.984 -3.109 MLE 2  HD11 polymer 1 1 99  ? ? ? 
PRD_000144 H14  H14  H 0 0 N N N -6.614 34.906 21.465 3.427  -9.028 -3.019 MLE 2  HD12 polymer 1 1 100 ? ? ? 
PRD_000144 H15  H15  H 0 0 N N N -5.852 35.150 23.073 2.452  -9.575 -1.634 MLE 2  HD13 polymer 1 1 101 ? ? ? 
PRD_000144 H16  H16  H 0 0 N N N -5.505 38.240 22.724 2.604  -5.418 -2.635 MLE 2  HD21 polymer 1 1 102 ? ? ? 
PRD_000144 H17  H17  H 0 0 N N N -4.240 37.146 23.378 3.515  -6.600 -3.603 MLE 2  HD22 polymer 1 1 103 ? ? ? 
PRD_000144 H18  H18  H 0 0 N N N -3.885 38.177 21.950 1.738  -6.557 -3.693 MLE 2  HD23 polymer 1 1 104 ? ? ? 
PRD_000144 H19  H19  H 0 1 N N N -1.299 37.467 19.379 -0.180 -5.126 -2.244 MLE 3  HN1  polymer 1 1 105 ? ? ? 
PRD_000144 H20  H20  H 0 1 N N N 0.410  37.228 19.877 -1.959 -5.107 -2.197 MLE 3  HN2  polymer 1 1 106 ? ? ? 
PRD_000144 H21  H21  H 0 1 N N N -0.064 37.005 18.159 -1.048 -3.591 -2.003 MLE 3  HN3  polymer 1 1 107 ? ? ? 
PRD_000144 H22  H22  H 0 1 N N N 0.117  33.513 19.442 -2.517 -5.163 1.106  MLE 3  HA   polymer 1 1 108 ? ? ? 
PRD_000144 H23  H23  H 0 1 N N N 1.268  35.666 17.640 -1.062 -2.488 1.025  MLE 3  HB2  polymer 1 1 109 ? ? ? 
PRD_000144 H24  H24  H 0 1 N N N 1.916  33.998 17.792 -2.202 -3.038 2.277  MLE 3  HB3  polymer 1 1 110 ? ? ? 
PRD_000144 H25  H25  H 0 1 N N N -0.684 34.907 16.535 0.546  -4.173 1.622  MLE 3  HG   polymer 1 1 111 ? ? ? 
PRD_000144 H26  H26  H 0 0 N N N 0.322  33.785 14.556 -0.693 -3.154 4.216  MLE 3  HD11 polymer 1 1 112 ? ? ? 
PRD_000144 H27  H27  H 0 0 N N N 1.363  35.107 15.184 1.000  -3.643 3.966  MLE 3  HD12 polymer 1 1 113 ? ? ? 
PRD_000144 H28  H28  H 0 0 N N N 1.779  33.395 15.532 0.364  -2.190 3.157  MLE 3  HD13 polymer 1 1 114 ? ? ? 
PRD_000144 H29  H29  H 0 0 N N N -1.162 32.505 16.134 -1.490 -5.296 3.591  MLE 3  HD21 polymer 1 1 115 ? ? ? 
PRD_000144 H30  H30  H 0 0 N N N 0.262  32.058 17.134 -1.229 -5.965 1.963  MLE 3  HD22 polymer 1 1 116 ? ? ? 
PRD_000144 H31  H31  H 0 0 N N N -1.139 32.892 17.888 0.092  -5.987 3.157  MLE 3  HD23 polymer 1 1 117 ? ? ? 
PRD_000144 H32  H32  H 0 1 N N N 1.577  32.386 19.223 -4.147 -5.583 1.015  MVA 4  HN1  polymer 1 1 118 ? ? ? 
PRD_000144 H33  H33  H 0 1 N N N 3.365  32.233 19.305 -5.777 -4.868 0.993  MVA 4  HN2  polymer 1 1 119 ? ? ? 
PRD_000144 H34  H34  H 0 1 N N N 2.359  31.774 20.720 -5.241 -5.904 -0.351 MVA 4  HN3  polymer 1 1 120 ? ? ? 
PRD_000144 H35  H35  H 0 1 N N N 3.673  35.119 21.610 -4.822 -2.955 -2.108 MVA 4  HA   polymer 1 1 121 ? ? ? 
PRD_000144 H36  H36  H 0 1 N N N 3.872  32.135 22.297 -7.096 -4.138 -0.467 MVA 4  HB   polymer 1 1 122 ? ? ? 
PRD_000144 H37  H37  H 0 0 N N N 4.601  33.049 24.485 -6.998 -2.974 -3.287 MVA 4  HG11 polymer 1 1 123 ? ? ? 
PRD_000144 H38  H38  H 0 0 N N N 5.655  33.630 23.151 -8.420 -3.724 -2.523 MVA 4  HG12 polymer 1 1 124 ? ? ? 
PRD_000144 H39  H39  H 0 0 N N N 4.407  34.718 23.849 -7.758 -2.205 -1.873 MVA 4  HG13 polymer 1 1 125 ? ? ? 
PRD_000144 H40  H40  H 0 0 N N N 2.227  32.597 24.128 -5.654 -5.895 -1.375 MVA 4  HG21 polymer 1 1 126 ? ? ? 
PRD_000144 H41  H41  H 0 0 N N N 2.004  34.269 23.511 -7.152 -5.819 -2.334 MVA 4  HG22 polymer 1 1 127 ? ? ? 
PRD_000144 H42  H42  H 0 0 N N N 1.481  32.867 22.516 -5.649 -5.109 -2.971 MVA 4  HG23 polymer 1 1 128 ? ? ? 
PRD_000144 H43  H43  H 0 1 N N N 3.736  36.035 20.245 -4.310 -1.408 -2.577 BMT 5  HN1  polymer 1 1 129 ? ? ? 
PRD_000144 H44  H44  H 0 1 N N N 5.309  36.864 19.990 -4.972 0.240  -2.695 BMT 5  HN2  polymer 1 1 130 ? ? ? 
PRD_000144 H45  H45  H 0 1 N N N 4.316  36.367 18.578 -3.452 -0.048 -1.814 BMT 5  HN3  polymer 1 1 131 ? ? ? 
PRD_000144 H46  H46  H 0 1 N N N 6.803  33.592 18.794 -6.404 0.230  0.654  BMT 5  HA   polymer 1 1 132 ? ? ? 
PRD_000144 H47  H47  H 0 1 N N N 7.178  34.703 16.703 -4.530 1.369  1.815  BMT 5  HB   polymer 1 1 133 ? ? ? 
PRD_000144 H48  H48  H 0 1 N N N 6.143  36.667 16.207 -2.868 0.143  -0.225 BMT 5  HG1  polymer 1 1 134 ? ? ? 
PRD_000144 H49  H49  H 0 1 N N N 4.147  34.638 17.173 -3.996 -1.570 1.187  BMT 5  HG2  polymer 1 1 135 ? ? ? 
PRD_000144 H50  H50  H 0 0 N N N 4.289  32.231 16.515 -6.301 -1.196 1.933  BMT 5  HD11 polymer 1 1 136 ? ? ? 
PRD_000144 H51  H51  H 0 0 N N N 6.080  32.355 16.463 -5.368 -1.933 3.257  BMT 5  HD12 polymer 1 1 137 ? ? ? 
PRD_000144 H52  H52  H 0 0 N N N 5.210  32.558 18.022 -5.729 -0.191 3.286  BMT 5  HD13 polymer 1 1 138 ? ? ? 
PRD_000144 H53  H53  H 0 0 N N N 4.034  34.045 14.802 -2.120 -0.391 2.347  BMT 5  HD22 polymer 1 1 139 ? ? ? 
PRD_000144 H54  H54  H 0 0 N N N 4.854  35.627 15.034 -3.257 0.124  3.615  BMT 5  HD23 polymer 1 1 140 ? ? ? 
PRD_000144 H55  H55  H 0 1 N N N 6.402  32.996 14.320 -3.634 -2.361 4.214  BMT 5  HE   polymer 1 1 141 ? ? ? 
PRD_000144 H56  H56  H 0 1 N N N 6.593  35.921 13.544 -0.904 -2.199 2.905  BMT 5  HZ   polymer 1 1 142 ? ? ? 
PRD_000144 H57  H57  H 0 1 N N N 8.450  35.320 12.156 -1.675 -4.015 5.061  BMT 5  HH1  polymer 1 1 143 ? ? ? 
PRD_000144 H58  H58  H 0 1 N N N 8.815  33.994 13.311 -2.439 -4.655 3.585  BMT 5  HH2  polymer 1 1 144 ? ? ? 
PRD_000144 H59  H59  H 0 1 N N N 7.695  33.705 11.937 -0.670 -4.477 3.666  BMT 5  HH3  polymer 1 1 145 ? ? ? 
PRD_000144 H60  H60  H 0 1 N N N 8.957  34.562 17.995 -4.901 3.004  0.775  THR 6  H    polymer 1 1 146 ? ? ? 
PRD_000144 H61  H61  H 0 1 N N N 9.795  36.627 19.983 -4.818 3.820  -2.013 THR 6  HA   polymer 1 1 147 ? ? ? 
PRD_000144 H62  H62  H 0 1 N N N 11.901 35.482 20.378 -7.218 3.883  -1.775 THR 6  HB   polymer 1 1 148 ? ? ? 
PRD_000144 H63  H63  H 0 1 N N N 11.848 34.397 18.182 -6.139 6.548  -1.371 THR 6  HG1  polymer 1 1 149 ? ? ? 
PRD_000144 H64  H64  H 0 0 N N N 11.054 33.439 21.518 -6.657 5.386  0.820  THR 6  HG21 polymer 1 1 150 ? ? ? 
PRD_000144 H65  H65  H 0 0 N N N 9.965  34.845 21.772 -8.271 5.186  0.097  THR 6  HG22 polymer 1 1 151 ? ? ? 
PRD_000144 H66  H66  H 0 0 N N N 9.521  33.567 20.591 -7.368 3.762  0.665  THR 6  HG23 polymer 1 1 152 ? ? ? 
PRD_000144 H67  H67  H 0 1 N N N 11.763 39.458 17.360 -2.974 7.448  -0.439 SAR 7  HA2  polymer 1 1 153 ? ? ? 
PRD_000144 H68  H68  H 0 1 N N N 11.598 38.095 16.202 -2.579 6.501  1.002  SAR 7  HA3  polymer 1 1 154 ? ? ? 
PRD_000144 H69  H69  H 0 1 N N N 9.041  37.937 19.512 -2.972 3.687  -1.965 SAR 7  HN1  polymer 1 1 155 ? ? ? 
PRD_000144 H70  H70  H 0 1 N N N 9.910  39.489 19.263 -1.961 5.060  -2.475 SAR 7  HN2  polymer 1 1 156 ? ? ? 
PRD_000144 H71  H71  H 0 1 N N N 8.624  38.986 18.114 -1.471 4.062  -1.085 SAR 7  HN3  polymer 1 1 157 ? ? ? 
PRD_000144 H72  H72  H 0 1 N N N 10.201 37.024 15.677 -1.325 5.087  1.557  MLE 8  HN1  polymer 1 1 158 ? ? ? 
PRD_000144 H73  H73  H 0 1 N N N 8.459  36.838 15.281 0.295  4.371  1.380  MLE 8  HN2  polymer 1 1 159 ? ? ? 
PRD_000144 H74  H74  H 0 1 N N N 9.625  37.317 14.001 0.067  5.819  2.391  MLE 8  HN3  polymer 1 1 160 ? ? ? 
PRD_000144 H75  H75  H 0 1 N N N 8.196  40.571 14.741 1.326  7.404  -0.717 MLE 8  HA   polymer 1 1 161 ? ? ? 
PRD_000144 H76  H76  H 0 1 N N N 8.867  38.329 13.042 2.122  6.063  1.906  MLE 8  HB2  polymer 1 1 162 ? ? ? 
PRD_000144 H77  H77  H 0 1 N N N 7.124  38.736 12.890 3.203  7.088  0.931  MLE 8  HB3  polymer 1 1 163 ? ? ? 
PRD_000144 H78  H78  H 0 1 N N N 9.554  40.388 12.176 0.501  7.979  2.034  MLE 8  HG   polymer 1 1 164 ? ? ? 
PRD_000144 H79  H79  H 0 0 N N N 8.221  40.656 10.084 3.338  8.592  2.981  MLE 8  HD11 polymer 1 1 165 ? ? ? 
PRD_000144 H80  H80  H 0 0 N N N 8.473  38.923 10.485 1.848  9.319  3.629  MLE 8  HD12 polymer 1 1 166 ? ? ? 
PRD_000144 H81  H81  H 0 0 N N N 6.888  39.700 10.817 2.154  7.578  3.839  MLE 8  HD13 polymer 1 1 167 ? ? ? 
PRD_000144 H82  H82  H 0 0 N N N 8.054  42.349 11.909 1.227  9.134  -0.037 MLE 8  HD21 polymer 1 1 168 ? ? ? 
PRD_000144 H83  H83  H 0 0 N N N 6.701  41.416 12.633 1.306  10.227 1.365  MLE 8  HD22 polymer 1 1 169 ? ? ? 
PRD_000144 H84  H84  H 0 0 N N N 8.138  41.831 13.627 2.796  9.501  0.717  MLE 8  HD23 polymer 1 1 170 ? ? ? 
PRD_000144 H85  H85  H 0 1 N N N 6.888  40.508 16.685 4.026  5.538  -0.553 VAL 9  H    polymer 1 1 171 ? ? ? 
PRD_000144 H86  H86  H 0 1 N N N 4.913  38.500 17.208 3.509  3.687  1.216  VAL 9  HA   polymer 1 1 172 ? ? ? 
PRD_000144 H87  H87  H 0 1 N N N 4.811  41.474 17.903 1.350  3.147  0.014  VAL 9  HB   polymer 1 1 173 ? ? ? 
PRD_000144 H88  H88  H 0 0 N N N 3.321  40.715 19.749 3.321  1.955  -1.987 VAL 9  HG11 polymer 1 1 174 ? ? ? 
PRD_000144 H89  H89  H 0 0 N N N 2.632  40.326 18.136 1.573  1.617  -1.966 VAL 9  HG12 polymer 1 1 175 ? ? ? 
PRD_000144 H90  H90  H 0 0 N N N 3.404  39.035 19.118 2.157  3.266  -2.294 VAL 9  HG13 polymer 1 1 176 ? ? ? 
PRD_000144 H91  H91  H 0 0 N N N 5.797  40.767 20.067 2.312  1.578  1.629  VAL 9  HG21 polymer 1 1 177 ? ? ? 
PRD_000144 H92  H92  H 0 0 N N N 5.950  39.090 19.443 1.661  0.665  0.248  VAL 9  HG22 polymer 1 1 178 ? ? ? 
PRD_000144 H93  H93  H 0 0 N N N 6.895  40.418 18.688 3.415  0.932  0.391  VAL 9  HG23 polymer 1 1 179 ? ? ? 
PRD_000144 H94  H94  H 0 1 N N N 3.825  37.641 17.162 4.370  2.454  2.073  MLE 10 HN1  polymer 1 1 180 ? ? ? 
PRD_000144 H95  H95  H 0 1 N N N 2.032  37.568 17.077 5.160  0.875  1.845  MLE 10 HN2  polymer 1 1 181 ? ? ? 
PRD_000144 H96  H96  H 0 1 N N N 3.024  36.822 15.778 6.114  2.278  2.386  MLE 10 HN3  polymer 1 1 182 ? ? ? 
PRD_000144 H97  H97  H 0 1 N N N 2.101  40.008 14.188 7.214  2.657  -0.910 MLE 10 HA   polymer 1 1 183 ? ? ? 
PRD_000144 H98  H98  H 0 1 N N N 1.340  37.088 14.421 8.056  2.390  1.399  MLE 10 HB2  polymer 1 1 184 ? ? ? 
PRD_000144 H99  H99  H 0 1 N N N 0.996  38.216 13.067 7.471  0.709  1.424  MLE 10 HB3  polymer 1 1 185 ? ? ? 
PRD_000144 H100 H100 H 0 1 N N N 3.682  37.036 13.877 8.928  0.280  -0.619 MLE 10 HG   polymer 1 1 186 ? ? ? 
PRD_000144 H101 H101 H 0 0 N N N 3.560  36.058 11.601 9.972  3.038  0.161  MLE 10 HD11 polymer 1 1 187 ? ? ? 
PRD_000144 H102 H102 H 0 0 N N N 2.182  35.545 12.633 10.792 1.928  -0.963 MLE 10 HD12 polymer 1 1 188 ? ? ? 
PRD_000144 H103 H103 H 0 0 N N N 1.943  36.807 11.377 9.194  2.592  -1.377 MLE 10 HD13 polymer 1 1 189 ? ? ? 
PRD_000144 H104 H104 H 0 0 N N N 4.622  38.276 11.952 9.617  -0.380 1.670  MLE 10 HD21 polymer 1 1 190 ? ? ? 
PRD_000144 H105 H105 H 0 0 N N N 3.042  39.096 11.713 11.019 0.140  0.705  MLE 10 HD22 polymer 1 1 191 ? ? ? 
PRD_000144 H106 H106 H 0 0 N N N 3.987  39.386 13.213 10.322 1.235  1.923  MLE 10 HD23 polymer 1 1 192 ? ? ? 
PRD_000144 H107 H107 H 0 1 N N N -0.158 40.042 13.669 6.011  -0.614 0.399  ALA 11 H    polymer 1 1 193 ? ? ? 
PRD_000144 H108 H108 H 0 1 N N N -1.691 41.019 15.842 6.221  -1.372 -2.490 ALA 11 HA   polymer 1 1 194 ? ? ? 
PRD_000144 H109 H109 H 0 1 N N N -3.589 40.988 14.246 6.971  -3.070 -0.070 ALA 11 HB1  polymer 1 1 195 ? ? ? 
PRD_000144 H110 H110 H 0 1 N N N -2.100 41.638 13.480 7.031  -3.596 -1.770 ALA 11 HB2  polymer 1 1 196 ? ? ? 
PRD_000144 H111 H111 H 0 1 N N N -2.632 39.959 13.127 8.116  -2.306 -1.199 ALA 11 HB3  polymer 1 1 197 ? ? ? 
# 
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_000144 N1  C1   SING N N 1   
PRD_000144 N1  H1   SING N N 2   
PRD_000144 C1  C2   SING N N 3   
PRD_000144 C1  C3   SING N N 4   
PRD_000144 C1  H2   SING N N 5   
PRD_000144 C2  H3   SING N N 6   
PRD_000144 C2  H4   SING N N 7   
PRD_000144 C2  H5   SING N N 8   
PRD_000144 C3  O1   DOUB N N 9   
PRD_000144 N2  C4   SING N N 10  
PRD_000144 N2  C5   SING N N 11  
PRD_000144 C4  H6   SING N N 12  
PRD_000144 C4  H7   SING N N 13  
PRD_000144 C4  H8   SING N N 14  
PRD_000144 C5  C6   SING N N 15  
PRD_000144 C5  C10  SING N N 16  
PRD_000144 C5  H9   SING N N 17  
PRD_000144 C6  C7   SING N N 18  
PRD_000144 C6  H10  SING N N 19  
PRD_000144 C6  H11  SING N N 20  
PRD_000144 C7  C8   SING N N 21  
PRD_000144 C7  C9   SING N N 22  
PRD_000144 C7  H12  SING N N 23  
PRD_000144 C8  H13  SING N N 24  
PRD_000144 C8  H14  SING N N 25  
PRD_000144 C8  H15  SING N N 26  
PRD_000144 C9  H16  SING N N 27  
PRD_000144 C9  H17  SING N N 28  
PRD_000144 C9  H18  SING N N 29  
PRD_000144 C10 O2   DOUB N N 30  
PRD_000144 N3  C11  SING N N 31  
PRD_000144 N3  C12  SING N N 32  
PRD_000144 C11 H19  SING N N 33  
PRD_000144 C11 H20  SING N N 34  
PRD_000144 C11 H21  SING N N 35  
PRD_000144 C12 C13  SING N N 36  
PRD_000144 C12 C17  SING N N 37  
PRD_000144 C12 H22  SING N N 38  
PRD_000144 C13 C14  SING N N 39  
PRD_000144 C13 H23  SING N N 40  
PRD_000144 C13 H24  SING N N 41  
PRD_000144 C14 C15  SING N N 42  
PRD_000144 C14 C16  SING N N 43  
PRD_000144 C14 H25  SING N N 44  
PRD_000144 C15 H26  SING N N 45  
PRD_000144 C15 H27  SING N N 46  
PRD_000144 C15 H28  SING N N 47  
PRD_000144 C16 H29  SING N N 48  
PRD_000144 C16 H30  SING N N 49  
PRD_000144 C16 H31  SING N N 50  
PRD_000144 C17 O3   DOUB N N 51  
PRD_000144 N4  C18  SING N N 52  
PRD_000144 N4  C19  SING N N 53  
PRD_000144 C18 H32  SING N N 54  
PRD_000144 C18 H33  SING N N 55  
PRD_000144 C18 H34  SING N N 56  
PRD_000144 C19 C20  SING N N 57  
PRD_000144 C19 C23  SING N N 58  
PRD_000144 C19 H35  SING N N 59  
PRD_000144 C20 C21  SING N N 60  
PRD_000144 C20 C22  SING N N 61  
PRD_000144 C20 H36  SING N N 62  
PRD_000144 C21 H37  SING N N 63  
PRD_000144 C21 H38  SING N N 64  
PRD_000144 C21 H39  SING N N 65  
PRD_000144 C22 H40  SING N N 66  
PRD_000144 C22 H41  SING N N 67  
PRD_000144 C22 H42  SING N N 68  
PRD_000144 C23 O4   DOUB N N 69  
PRD_000144 N5  C24  SING N N 70  
PRD_000144 N5  C25  SING N N 71  
PRD_000144 C24 H43  SING N N 72  
PRD_000144 C24 H44  SING N N 73  
PRD_000144 C24 H45  SING N N 74  
PRD_000144 C25 C26  SING N N 75  
PRD_000144 C25 C27  SING N N 76  
PRD_000144 C25 H46  SING N N 77  
PRD_000144 C26 O5   DOUB N N 78  
PRD_000144 C27 O6   SING N N 79  
PRD_000144 C27 C28  SING N N 80  
PRD_000144 C27 H47  SING N N 81  
PRD_000144 O6  H48  SING N N 82  
PRD_000144 C28 C29  SING N N 83  
PRD_000144 C28 C30  SING N N 84  
PRD_000144 C28 H49  SING N N 85  
PRD_000144 C29 H50  SING N N 86  
PRD_000144 C29 H51  SING N N 87  
PRD_000144 C29 H52  SING N N 88  
PRD_000144 C30 C31  SING N N 89  
PRD_000144 C30 H53  SING N N 90  
PRD_000144 C30 H54  SING N N 91  
PRD_000144 C31 C32  DOUB N E 92  
PRD_000144 C31 H55  SING N N 93  
PRD_000144 C32 C33  SING N N 94  
PRD_000144 C32 H56  SING N N 95  
PRD_000144 C33 H57  SING N N 96  
PRD_000144 C33 H58  SING N N 97  
PRD_000144 C33 H59  SING N N 98  
PRD_000144 N6  C34  SING N N 99  
PRD_000144 N6  H60  SING N N 100 
PRD_000144 C34 C35  SING N N 101 
PRD_000144 C34 C36  SING N N 102 
PRD_000144 C34 H61  SING N N 103 
PRD_000144 C35 O7   DOUB N N 104 
PRD_000144 C36 O8   SING N N 105 
PRD_000144 C36 C37  SING N N 106 
PRD_000144 C36 H62  SING N N 107 
PRD_000144 O8  H63  SING N N 108 
PRD_000144 C37 H64  SING N N 109 
PRD_000144 C37 H65  SING N N 110 
PRD_000144 C37 H66  SING N N 111 
PRD_000144 N7  C38  SING N N 112 
PRD_000144 N7  C40  SING N N 113 
PRD_000144 C38 C39  SING N N 114 
PRD_000144 C38 H67  SING N N 115 
PRD_000144 C38 H68  SING N N 116 
PRD_000144 C39 O9   DOUB N N 117 
PRD_000144 C40 H69  SING N N 118 
PRD_000144 C40 H70  SING N N 119 
PRD_000144 C40 H71  SING N N 120 
PRD_000144 N8  C41  SING N N 121 
PRD_000144 N8  C42  SING N N 122 
PRD_000144 C41 H72  SING N N 123 
PRD_000144 C41 H73  SING N N 124 
PRD_000144 C41 H74  SING N N 125 
PRD_000144 C42 C43  SING N N 126 
PRD_000144 C42 C47  SING N N 127 
PRD_000144 C42 H75  SING N N 128 
PRD_000144 C43 C44  SING N N 129 
PRD_000144 C43 H76  SING N N 130 
PRD_000144 C43 H77  SING N N 131 
PRD_000144 C44 C45  SING N N 132 
PRD_000144 C44 C46  SING N N 133 
PRD_000144 C44 H78  SING N N 134 
PRD_000144 C45 H79  SING N N 135 
PRD_000144 C45 H80  SING N N 136 
PRD_000144 C45 H81  SING N N 137 
PRD_000144 C46 H82  SING N N 138 
PRD_000144 C46 H83  SING N N 139 
PRD_000144 C46 H84  SING N N 140 
PRD_000144 C47 O10  DOUB N N 141 
PRD_000144 N9  C48  SING N N 142 
PRD_000144 N9  H85  SING N N 143 
PRD_000144 C48 C49  SING N N 144 
PRD_000144 C48 C50  SING N N 145 
PRD_000144 C48 H86  SING N N 146 
PRD_000144 C49 O11  DOUB N N 147 
PRD_000144 C50 C51  SING N N 148 
PRD_000144 C50 C52  SING N N 149 
PRD_000144 C50 H87  SING N N 150 
PRD_000144 C51 H88  SING N N 151 
PRD_000144 C51 H89  SING N N 152 
PRD_000144 C51 H90  SING N N 153 
PRD_000144 C52 H91  SING N N 154 
PRD_000144 C52 H92  SING N N 155 
PRD_000144 C52 H93  SING N N 156 
PRD_000144 N10 C53  SING N N 157 
PRD_000144 N10 C54  SING N N 158 
PRD_000144 C53 H94  SING N N 159 
PRD_000144 C53 H95  SING N N 160 
PRD_000144 C53 H96  SING N N 161 
PRD_000144 C54 C55  SING N N 162 
PRD_000144 C54 C59  SING N N 163 
PRD_000144 C54 H97  SING N N 164 
PRD_000144 C55 C56  SING N N 165 
PRD_000144 C55 H98  SING N N 166 
PRD_000144 C55 H99  SING N N 167 
PRD_000144 C56 C57  SING N N 168 
PRD_000144 C56 C58  SING N N 169 
PRD_000144 C56 H100 SING N N 170 
PRD_000144 C57 H101 SING N N 171 
PRD_000144 C57 H102 SING N N 172 
PRD_000144 C57 H103 SING N N 173 
PRD_000144 C58 H104 SING N N 174 
PRD_000144 C58 H105 SING N N 175 
PRD_000144 C58 H106 SING N N 176 
PRD_000144 C59 O12  DOUB N N 177 
PRD_000144 N11 C60  SING N N 178 
PRD_000144 N11 H107 SING N N 179 
PRD_000144 C60 C61  SING N N 180 
PRD_000144 C60 C62  SING N N 181 
PRD_000144 C60 H108 SING N N 182 
PRD_000144 C61 O13  DOUB N N 183 
PRD_000144 C62 H109 SING N N 184 
PRD_000144 C62 H110 SING N N 185 
PRD_000144 C62 H111 SING N N 186 
PRD_000144 N1  C61  SING N N 187 
PRD_000144 C3  N2   SING N N 188 
PRD_000144 C10 N3   SING N N 189 
PRD_000144 C17 N4   SING N N 190 
PRD_000144 C23 N5   SING N N 191 
PRD_000144 C26 N6   SING N N 192 
PRD_000144 C35 N7   SING N N 193 
PRD_000144 C39 N8   SING N N 194 
PRD_000144 C47 N9   SING N N 195 
PRD_000144 C49 N10  SING N N 196 
PRD_000144 C59 N11  SING N N 197 
# 
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_000144 SMILES           ACDLabs              12.01 "O=C1N(C)C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC(C(=O)N(C)C1)C(O)C)C(O)C(C)C\C=C/C)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C)C(C)C)CC(C)C"                                                                                                                                                                                                                                                       
PRD_000144 InChI            InChI                1.03  "InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25-/t39-,40+,41+,42-,43+,44+,45+,46-,48-,49+,50+,51-,52+/m0/s1" 
PRD_000144 InChIKey         InChI                1.03  JTOKYIBTLUQVQV-FGHQGBLESA-N                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000144 SMILES_CANONICAL CACTVS               3.370 "C\C=C/C[C@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](NC1=O)[C@H](C)O)C(C)C"                                                                                                                                                                                            
PRD_000144 SMILES           CACTVS               3.370 "CC=CC[CH](C)[CH](O)[CH]1N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)CN(C)C(=O)[CH](NC1=O)[CH](C)O)C(C)C"                                                                                                                                                                                                                    
PRD_000144 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C/C[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N(CC(=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)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)[C@@H](C)O)O"                                                                                                                                                                                                  
PRD_000144 SMILES           "OpenEye OEToolkits" 1.7.6 "CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)O)O"                                                                                                                                                                                                                                                           
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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_000144 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,6S,9R,12R,15R,18R,21S,24R,30R,33S)-30-[(1S)-1-hydroxyethyl]-33-[(1R,2S,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" 
PRD_000144 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,1R,2R)-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-30-[(1R)-1-oxidanylethyl]-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone"   
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