data_PRDCC_000142
# 
_chem_comp.id                                    PRD_000142 
_chem_comp.name                                  "Cyclosporin A" 
_chem_comp.formula                               "C62 H111 N11 O12" 
_chem_comp.formula_weight                        1202.611 
_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_000142 N1   N1   N 0 1 N N N 6.525  63.550 10.903 0.932  -5.178 -0.249 DAL 1  N    polymer 1 1 1   ? ? ? 
PRD_000142 C1   C1   C 0 1 N N R 6.312  62.157 11.152 -0.446 -4.675 -0.135 DAL 1  CA   polymer 1 1 2   ? ? ? 
PRD_000142 C2   C2   C 0 1 N N N 5.284  61.969 12.282 -0.405 -3.278 0.489  DAL 1  CB   polymer 1 1 3   ? ? ? 
PRD_000142 C3   C3   C 0 1 N N N 7.600  61.482 11.600 -1.233 -5.602 0.748  DAL 1  C    polymer 1 1 4   ? ? ? 
PRD_000142 O1   O1   O 0 1 N N N 8.202  61.915 12.575 -0.672 -6.142 1.688  DAL 1  O    polymer 1 1 5   ? ? ? 
PRD_000142 N2   N2   N 0 1 N N N 8.046  60.396 10.916 -2.547 -5.867 0.538  MLE 2  N    polymer 1 1 6   ? ? ? 
PRD_000142 C4   C4   C 0 1 N N N 7.427  59.965 9.643  -3.215 -6.933 1.302  MLE 2  CN   polymer 1 1 7   ? ? ? 
PRD_000142 C5   C5   C 0 1 N N S 9.122  59.576 11.490 -3.304 -5.072 -0.454 MLE 2  CA   polymer 1 1 8   ? ? ? 
PRD_000142 C6   C6   C 0 1 N N N 8.587  58.226 11.946 -4.353 -5.985 -1.102 MLE 2  CB   polymer 1 1 9   ? ? ? 
PRD_000142 C7   C7   C 0 1 N N N 7.495  58.292 13.037 -4.961 -5.281 -2.317 MLE 2  CG   polymer 1 1 10  ? ? ? 
PRD_000142 C8   C8   C 0 1 N N N 6.891  56.876 13.171 -3.908 -5.169 -3.421 MLE 2  CD1  polymer 1 1 11  ? ? ? 
PRD_000142 C9   C9   C 0 1 N N N 8.076  58.797 14.344 -6.155 -6.088 -2.829 MLE 2  CD2  polymer 1 1 12  ? ? ? 
PRD_000142 C10  C10  C 0 1 N N N 10.235 59.365 10.449 -3.999 -3.939 0.251  MLE 2  C    polymer 1 1 13  ? ? ? 
PRD_000142 O2   O2   O 0 1 N N N 10.500 58.228 10.073 -4.406 -4.102 1.387  MLE 2  O    polymer 1 1 14  ? ? ? 
PRD_000142 N3   N3   N 0 1 N N N 10.930 60.439 10.028 -4.207 -2.744 -0.376 MLE 3  N    polymer 1 1 15  ? ? ? 
PRD_000142 C11  C11  C 0 1 N N N 10.633 61.815 10.403 -4.102 -2.586 -1.829 MLE 3  CN   polymer 1 1 16  ? ? ? 
PRD_000142 C12  C12  C 0 1 N N S 11.989 60.197 9.029  -4.544 -1.604 0.512  MLE 3  CA   polymer 1 1 17  ? ? ? 
PRD_000142 C13  C13  C 0 1 N N N 11.813 61.045 7.765  -3.386 -1.375 1.499  MLE 3  CB   polymer 1 1 18  ? ? ? 
PRD_000142 C14  C14  C 0 1 N N N 10.513 60.723 7.004  -3.411 -2.461 2.576  MLE 3  CG   polymer 1 1 19  ? ? ? 
PRD_000142 C15  C15  C 0 1 N N N 10.520 61.566 5.687  -2.405 -2.113 3.675  MLE 3  CD1  polymer 1 1 20  ? ? ? 
PRD_000142 C16  C16  C 0 1 N N N 10.338 59.252 6.638  -4.815 -2.550 3.179  MLE 3  CD2  polymer 1 1 21  ? ? ? 
PRD_000142 C17  C17  C 0 1 N N N 13.379 60.435 9.668  -4.719 -0.350 -0.298 MLE 3  C    polymer 1 1 22  ? ? ? 
PRD_000142 O3   O3   O 0 1 N N N 13.488 61.033 10.721 -3.760 0.105  -0.895 MLE 3  O    polymer 1 1 23  ? ? ? 
PRD_000142 N4   N4   N 0 1 N N N 14.440 59.990 8.976  -5.902 0.314  -0.357 MVA 4  N    polymer 1 1 24  ? ? ? 
PRD_000142 C18  C18  C 0 1 N N N 14.400 59.071 7.820  -7.107 -0.112 0.361  MVA 4  CN   polymer 1 1 25  ? ? ? 
PRD_000142 C19  C19  C 0 1 N N S 15.800 60.302 9.456  -5.937 1.532  -1.205 MVA 4  CA   polymer 1 1 26  ? ? ? 
PRD_000142 C20  C20  C 0 1 N N N 16.572 59.082 9.996  -7.407 1.909  -1.445 MVA 4  CB   polymer 1 1 27  ? ? ? 
PRD_000142 C21  C21  C 0 1 N N N 17.781 59.626 10.741 -7.478 3.267  -2.146 MVA 4  CG1  polymer 1 1 28  ? ? ? 
PRD_000142 C22  C22  C 0 1 N N N 15.688 58.236 10.904 -8.069 0.846  -2.324 MVA 4  CG2  polymer 1 1 29  ? ? ? 
PRD_000142 C23  C23  C 0 1 N N N 16.573 60.979 8.289  -5.256 2.662  -0.487 MVA 4  C    polymer 1 1 30  ? ? ? 
PRD_000142 O4   O4   O 0 1 N N N 17.401 60.337 7.637  -5.795 3.147  0.496  MVA 4  O    polymer 1 1 31  ? ? ? 
PRD_000142 N5   N5   N 0 1 N N N 16.288 62.270 8.044  -4.060 3.165  -0.907 BMT 5  N    polymer 1 1 32  ? ? ? 
PRD_000142 C24  C24  C 0 1 N N N 15.419 63.089 8.925  -3.399 2.756  -2.149 BMT 5  CN   polymer 1 1 33  ? ? ? 
PRD_000142 C25  C25  C 0 1 N N S 16.965 62.908 6.915  -3.438 4.156  0.010  BMT 5  CA   polymer 1 1 34  ? ? ? 
PRD_000142 C26  C26  C 0 1 N N N 18.056 63.845 7.408  -2.635 5.154  -0.775 BMT 5  C    polymer 1 1 35  ? ? ? 
PRD_000142 O5   O5   O 0 1 N N N 18.241 64.114 8.593  -3.045 5.550  -1.852 BMT 5  O    polymer 1 1 36  ? ? ? 
PRD_000142 C27  C27  C 0 1 N N R 16.023 63.598 5.904  -2.548 3.408  1.006  BMT 5  CB   polymer 1 1 37  ? ? ? 
PRD_000142 O6   O6   O 0 1 N N N 15.572 64.813 6.512  -1.887 2.331  0.338  BMT 5  OG1  polymer 1 1 38  ? ? ? 
PRD_000142 C28  C28  C 0 1 N N R 14.871 62.704 5.452  -3.409 2.851  2.141  BMT 5  CG2  polymer 1 1 39  ? ? ? 
PRD_000142 C29  C29  C 0 1 N N N 15.395 61.391 4.840  -4.251 3.979  2.743  BMT 5  CD1  polymer 1 1 40  ? ? ? 
PRD_000142 C30  C30  C 0 1 N N N 13.957 63.418 4.419  -2.505 2.257  3.223  BMT 5  CD2  polymer 1 1 41  ? ? ? 
PRD_000142 C31  C31  C 0 1 N N N 14.661 63.833 3.150  -3.258 2.192  4.527  BMT 5  CE   polymer 1 1 42  ? ? ? 
PRD_000142 C32  C32  C 0 1 N N N 14.696 65.077 2.682  -3.350 1.057  5.174  BMT 5  CZ   polymer 1 1 43  ? ? ? 
PRD_000142 C33  C33  C 0 1 N N N 15.341 65.472 1.358  -3.967 1.021  6.549  BMT 5  CH   polymer 1 1 44  ? ? ? 
PRD_000142 N6   N6   N 0 1 N N N 18.816 64.308 6.395  -1.465 5.648  -0.289 ABA 6  N    polymer 1 1 45  ? ? ? 
PRD_000142 C34  C34  C 0 1 N N S 20.089 65.053 6.609  -0.626 6.459  -1.193 ABA 6  CA   polymer 1 1 46  ? ? ? 
PRD_000142 C35  C35  C 0 1 N N N 19.963 66.386 5.848  0.738  6.620  -0.581 ABA 6  C    polymer 1 1 47  ? ? ? 
PRD_000142 O7   O7   O 0 1 N N N 20.409 66.508 4.737  0.919  7.513  0.233  ABA 6  O    polymer 1 1 48  ? ? ? 
PRD_000142 C36  C36  C 0 1 N N N 21.248 64.224 6.055  -1.256 7.851  -1.348 ABA 6  CB   polymer 1 1 49  ? ? ? 
PRD_000142 C37  C37  C 0 1 N N N 21.380 62.884 6.812  -0.454 8.664  -2.367 ABA 6  CG   polymer 1 1 50  ? ? ? 
PRD_000142 N7   N7   N 0 1 N N N 19.300 67.395 6.445  1.780  5.802  -0.911 SAR 7  N    polymer 1 1 51  ? ? ? 
PRD_000142 C38  C38  C 0 1 N N N 19.220 68.664 5.714  3.071  6.177  -0.286 SAR 7  CA   polymer 1 1 52  ? ? ? 
PRD_000142 C39  C39  C 0 1 N N N 17.772 69.211 5.801  4.143  5.203  -0.670 SAR 7  C    polymer 1 1 53  ? ? ? 
PRD_000142 O8   O8   O 0 1 N N N 17.608 70.297 6.334  4.765  5.376  -1.707 SAR 7  O    polymer 1 1 54  ? ? ? 
PRD_000142 C40  C40  C 0 1 N N N 18.712 67.343 7.777  1.644  4.646  -1.797 SAR 7  CN   polymer 1 1 55  ? ? ? 
PRD_000142 N8   N8   N 0 1 N N N 16.789 68.558 5.202  4.471  4.140  0.112  MLE 8  N    polymer 1 1 56  ? ? ? 
PRD_000142 C41  C41  C 0 1 N N N 17.064 67.353 4.444  3.699  3.743  1.288  MLE 8  CN   polymer 1 1 57  ? ? ? 
PRD_000142 C42  C42  C 0 1 N N S 15.415 69.025 5.327  5.694  3.402  -0.281 MLE 8  CA   polymer 1 1 58  ? ? ? 
PRD_000142 C43  C43  C 0 1 N N N 14.692 69.256 3.990  6.518  3.084  0.969  MLE 8  CB   polymer 1 1 59  ? ? ? 
PRD_000142 C44  C44  C 0 1 N N N 13.517 70.225 4.162  7.015  4.387  1.597  MLE 8  CG   polymer 1 1 60  ? ? ? 
PRD_000142 C45  C45  C 0 1 N N N 12.410 70.168 5.154  7.733  4.078  2.912  MLE 8  CD1  polymer 1 1 61  ? ? ? 
PRD_000142 C46  C46  C 0 1 N N N 14.108 71.645 4.265  7.985  5.079  0.637  MLE 8  CD2  polymer 1 1 62  ? ? ? 
PRD_000142 C47  C47  C 0 1 N N N 14.628 67.964 6.104  5.305  2.137  -0.987 MLE 8  C    polymer 1 1 63  ? ? ? 
PRD_000142 O9   O9   O 0 1 N N N 14.160 66.952 5.531  4.530  2.213  -1.934 MLE 8  O    polymer 1 1 64  ? ? ? 
PRD_000142 N9   N9   N 0 1 N N N 14.517 68.118 7.405  5.828  0.949  -0.634 VAL 9  N    polymer 1 1 65  ? ? ? 
PRD_000142 C48  C48  C 0 1 N N S 13.801 67.159 8.250  5.012  -0.127 -0.058 VAL 9  CA   polymer 1 1 66  ? ? ? 
PRD_000142 C49  C49  C 0 1 N N N 12.290 67.337 7.986  5.483  -1.451 -0.598 VAL 9  C    polymer 1 1 67  ? ? ? 
PRD_000142 O10  O10  O 0 1 N N N 11.798 68.445 8.029  5.829  -1.531 -1.765 VAL 9  O    polymer 1 1 68  ? ? ? 
PRD_000142 C50  C50  C 0 1 N N N 14.126 67.357 9.715  3.532  0.058  -0.397 VAL 9  CB   polymer 1 1 69  ? ? ? 
PRD_000142 C51  C51  C 0 1 N N N 13.329 66.418 10.582 3.319  -0.175 -1.894 VAL 9  CG1  polymer 1 1 70  ? ? ? 
PRD_000142 C52  C52  C 0 1 N N N 15.671 67.216 9.938  2.697  -0.946 0.400  VAL 9  CG2  polymer 1 1 71  ? ? ? 
PRD_000142 N10  N10  N 0 1 N N N 11.563 66.239 7.764  5.532  -2.559 0.187  MLE 10 N    polymer 1 1 72  ? ? ? 
PRD_000142 C53  C53  C 0 1 N N N 12.117 64.884 7.751  5.106  -2.579 1.589  MLE 10 CN   polymer 1 1 73  ? ? ? 
PRD_000142 C54  C54  C 0 1 N N S 10.139 66.366 7.480  6.066  -3.780 -0.454 MLE 10 CA   polymer 1 1 74  ? ? ? 
PRD_000142 C55  C55  C 0 1 N N N 9.758  65.692 6.148  6.545  -4.756 0.622  MLE 10 CB   polymer 1 1 75  ? ? ? 
PRD_000142 C56  C56  C 0 1 N N N 10.627 66.087 4.975  7.735  -4.149 1.368  MLE 10 CG   polymer 1 1 76  ? ? ? 
PRD_000142 C57  C57  C 0 1 N N N 10.406 65.240 3.742  8.132  -5.066 2.526  MLE 10 CD1  polymer 1 1 77  ? ? ? 
PRD_000142 C58  C58  C 0 1 N N N 10.498 67.564 4.650  8.916  -3.999 0.407  MLE 10 CD2  polymer 1 1 78  ? ? ? 
PRD_000142 C59  C59  C 0 1 N N N 9.349  65.819 8.644  4.991  -4.420 -1.288 MLE 10 C    polymer 1 1 79  ? ? ? 
PRD_000142 O11  O11  O 0 1 N N N 9.813  65.275 9.621  5.096  -4.443 -2.499 MLE 10 O    polymer 1 1 80  ? ? ? 
PRD_000142 N11  N11  N 0 1 N N N 7.990  65.940 8.532  3.898  -4.967 -0.682 ALA 11 N    polymer 1 1 81  ? ? ? 
PRD_000142 C60  C60  C 0 1 N N S 7.063  65.482 9.543  2.962  -5.690 -1.572 ALA 11 CA   polymer 1 1 82  ? ? ? 
PRD_000142 C61  C61  C 0 1 N N N 7.034  63.983 9.748  1.583  -5.102 -1.423 ALA 11 C    polymer 1 1 83  ? ? ? 
PRD_000142 O12  O12  O 0 1 N N N 7.410  63.246 8.845  1.062  -4.555 -2.372 ALA 11 O    polymer 1 1 84  ? ? ? 
PRD_000142 C62  C62  C 0 1 N N N 5.614  65.912 9.185  2.937  -7.173 -1.198 ALA 11 CB   polymer 1 1 85  ? ? ? 
PRD_000142 H1   H1   H 0 1 N N N 6.287  64.215 11.611 1.365  -5.556 0.530  DAL 1  H    polymer 1 1 86  ? ? ? 
PRD_000142 H2   H2   H 0 1 N N N 5.940  61.658 10.245 -0.883 -4.623 -1.128 DAL 1  HA   polymer 1 1 87  ? ? ? 
PRD_000142 H3   H3   H 0 1 N N N 5.130  60.895 12.463 0.182  -2.614 -0.146 DAL 1  HB1  polymer 1 1 88  ? ? ? 
PRD_000142 H4   H4   H 0 1 N N N 5.657  62.446 13.200 -1.419 -2.890 0.580  DAL 1  HB2  polymer 1 1 89  ? ? ? 
PRD_000142 H5   H5   H 0 1 N N N 4.330  62.432 11.990 0.053  -3.334 1.476  DAL 1  HB3  polymer 1 1 90  ? ? ? 
PRD_000142 H6   H6   H 0 1 N N N 6.645  60.683 9.353  -2.481 -7.453 1.918  MLE 2  HN1  polymer 1 1 91  ? ? ? 
PRD_000142 H7   H7   H 0 1 N N N 8.196  59.923 8.857  -3.982 -6.496 1.941  MLE 2  HN2  polymer 1 1 92  ? ? ? 
PRD_000142 H8   H8   H 0 1 N N N 6.980  58.968 9.772  -3.676 -7.640 0.612  MLE 2  HN3  polymer 1 1 93  ? ? ? 
PRD_000142 H9   H9   H 0 1 N N N 9.552  60.096 12.359 -2.630 -4.701 -1.219 MLE 2  HA   polymer 1 1 94  ? ? ? 
PRD_000142 H10  H10  H 0 1 N N N 8.164  57.713 11.070 -3.879 -6.914 -1.420 MLE 2  HB2  polymer 1 1 95  ? ? ? 
PRD_000142 H11  H11  H 0 1 N N N 9.430  57.641 12.342 -5.138 -6.207 -0.380 MLE 2  HB3  polymer 1 1 96  ? ? ? 
PRD_000142 H12  H12  H 0 1 N N N 6.706  58.982 12.704 -5.293 -4.283 -2.029 MLE 2  HG   polymer 1 1 97  ? ? ? 
PRD_000142 H13  H13  H 0 0 N N N 6.106  56.883 13.942 -3.081 -4.550 -3.074 MLE 2  HD11 polymer 1 1 98  ? ? ? 
PRD_000142 H14  H14  H 0 0 N N N 6.456  56.570 12.208 -3.538 -6.163 -3.672 MLE 2  HD12 polymer 1 1 99  ? ? ? 
PRD_000142 H15  H15  H 0 0 N N N 7.681  56.166 13.458 -4.356 -4.715 -4.305 MLE 2  HD13 polymer 1 1 100 ? ? ? 
PRD_000142 H16  H16  H 0 0 N N N 7.284  58.837 15.107 -6.905 -6.167 -2.042 MLE 2  HD21 polymer 1 1 101 ? ? ? 
PRD_000142 H17  H17  H 0 0 N N N 8.873  58.116 14.678 -6.588 -5.586 -3.695 MLE 2  HD22 polymer 1 1 102 ? ? ? 
PRD_000142 H18  H18  H 0 0 N N N 8.492  59.804 14.195 -5.823 -7.085 -3.117 MLE 2  HD23 polymer 1 1 103 ? ? ? 
PRD_000142 H19  H19  H 0 1 N N N 9.827  61.826 11.151 -3.856 -3.546 -2.282 MLE 3  HN1  polymer 1 1 104 ? ? ? 
PRD_000142 H20  H20  H 0 1 N N N 11.534 62.282 10.828 -5.053 -2.230 -2.225 MLE 3  HN2  polymer 1 1 105 ? ? ? 
PRD_000142 H21  H21  H 0 1 N N N 10.315 62.377 9.513  -3.319 -1.863 -2.060 MLE 3  HN3  polymer 1 1 106 ? ? ? 
PRD_000142 H22  H22  H 0 1 N N N 11.943 59.140 8.728  -5.437 -1.850 1.078  MLE 3  HA   polymer 1 1 107 ? ? ? 
PRD_000142 H23  H23  H 0 1 N N N 11.797 62.106 8.054  -2.438 -1.417 0.963  MLE 3  HB2  polymer 1 1 108 ? ? ? 
PRD_000142 H24  H24  H 0 1 N N N 12.666 60.860 7.096  -3.496 -0.397 1.967  MLE 3  HB3  polymer 1 1 109 ? ? ? 
PRD_000142 H25  H25  H 0 1 N N N 9.657  61.042 7.617  -3.146 -3.420 2.131  MLE 3  HG   polymer 1 1 110 ? ? ? 
PRD_000142 H26  H26  H 0 0 N N N 9.603  61.361 5.115  -2.727 -1.207 4.188  MLE 3  HD11 polymer 1 1 111 ? ? ? 
PRD_000142 H27  H27  H 0 0 N N N 10.565 62.636 5.937  -2.348 -2.935 4.389  MLE 3  HD12 polymer 1 1 112 ? ? ? 
PRD_000142 H28  H28  H 0 0 N N N 11.398 61.294 5.082  -1.423 -1.950 3.230  MLE 3  HD13 polymer 1 1 113 ? ? ? 
PRD_000142 H29  H29  H 0 0 N N N 9.388  59.118 6.100  -4.806 -3.244 4.019  MLE 3  HD21 polymer 1 1 114 ? ? ? 
PRD_000142 H30  H30  H 0 0 N N N 11.171 58.933 5.995  -5.124 -1.564 3.525  MLE 3  HD22 polymer 1 1 115 ? ? ? 
PRD_000142 H31  H31  H 0 0 N N N 10.329 58.645 7.555  -5.513 -2.905 2.421  MLE 3  HD23 polymer 1 1 116 ? ? ? 
PRD_000142 H32  H32  H 0 1 N N N 13.354 58.893 7.529  -6.871 -0.970 0.990  MVA 4  HN1  polymer 1 1 117 ? ? ? 
PRD_000142 H33  H33  H 0 1 N N N 14.944 59.520 6.976  -7.468 0.707  0.984  MVA 4  HN2  polymer 1 1 118 ? ? ? 
PRD_000142 H34  H34  H 0 1 N N N 14.872 58.116 8.095  -7.879 -0.389 -0.357 MVA 4  HN3  polymer 1 1 119 ? ? ? 
PRD_000142 H35  H35  H 0 1 N N N 15.722 61.036 10.272 -5.475 1.315  -2.161 MVA 4  HA   polymer 1 1 120 ? ? ? 
PRD_000142 H36  H36  H 0 1 N N N 16.913 58.469 9.148  -7.928 1.966  -0.489 MVA 4  HB   polymer 1 1 121 ? ? ? 
PRD_000142 H37  H37  H 0 0 N N N 18.368 58.790 11.148 -6.957 3.210  -3.102 MVA 4  HG11 polymer 1 1 122 ? ? ? 
PRD_000142 H38  H38  H 0 0 N N N 18.406 60.210 10.049 -8.521 3.534  -2.316 MVA 4  HG12 polymer 1 1 123 ? ? ? 
PRD_000142 H39  H39  H 0 0 N N N 17.444 60.272 11.565 -7.006 4.024  -1.519 MVA 4  HG13 polymer 1 1 124 ? ? ? 
PRD_000142 H40  H40  H 0 0 N N N 16.261 57.374 11.275 -7.890 -0.141 -1.898 MVA 4  HG21 polymer 1 1 125 ? ? ? 
PRD_000142 H41  H41  H 0 0 N N N 15.349 58.844 11.755 -9.142 1.032  -2.373 MVA 4  HG22 polymer 1 1 126 ? ? ? 
PRD_000142 H42  H42  H 0 0 N N N 14.815 57.879 10.337 -7.647 0.891  -3.328 MVA 4  HG23 polymer 1 1 127 ? ? ? 
PRD_000142 H43  H43  H 0 1 N N N 14.994 62.453 9.715  -4.009 2.009  -2.656 BMT 5  HN1  polymer 1 1 128 ? ? ? 
PRD_000142 H44  H44  H 0 1 N N N 16.014 63.893 9.382  -3.275 3.624  -2.797 BMT 5  HN2  polymer 1 1 129 ? ? ? 
PRD_000142 H45  H45  H 0 1 N N N 14.604 63.528 8.330  -2.422 2.332  -1.918 BMT 5  HN3  polymer 1 1 130 ? ? ? 
PRD_000142 H46  H46  H 0 1 N N N 17.475 62.110 6.356  -4.225 4.681  0.557  BMT 5  HA   polymer 1 1 131 ? ? ? 
PRD_000142 H47  H47  H 0 1 N N N 16.620 63.847 5.014  -1.805 4.092  1.415  BMT 5  HB   polymer 1 1 132 ? ? ? 
PRD_000142 H48  H48  H 0 1 N N N 15.106 65.335 5.870  -2.488 1.682  -0.052 BMT 5  HG1  polymer 1 1 133 ? ? ? 
PRD_000142 H49  H49  H 0 1 N N N 14.260 62.454 6.332  -4.068 2.075  1.751  BMT 5  HG2  polymer 1 1 134 ? ? ? 
PRD_000142 H50  H50  H 0 0 N N N 14.545 60.768 4.524  -3.593 4.716  3.205  BMT 5  HD11 polymer 1 1 135 ? ? ? 
PRD_000142 H51  H51  H 0 0 N N N 16.026 61.619 3.969  -4.835 4.456  1.956  BMT 5  HD12 polymer 1 1 136 ? ? ? 
PRD_000142 H52  H52  H 0 0 N N N 15.988 60.848 5.590  -4.923 3.568  3.497  BMT 5  HD13 polymer 1 1 137 ? ? ? 
PRD_000142 H53  H53  H 0 0 N N N 13.139 62.733 4.151  -2.200 1.253  2.930  BMT 5  HD22 polymer 1 1 138 ? ? ? 
PRD_000142 H54  H54  H 0 0 N N N 13.540 64.319 4.892  -1.622 2.884  3.344  BMT 5  HD23 polymer 1 1 139 ? ? ? 
PRD_000142 H55  H55  H 0 1 N N N 15.171 63.068 2.584  -3.721 3.081  4.928  BMT 5  HE   polymer 1 1 140 ? ? ? 
PRD_000142 H56  H56  H 0 1 N N N 14.240 65.855 3.276  -2.984 0.146  4.723  BMT 5  HZ   polymer 1 1 141 ? ? ? 
PRD_000142 H57  H57  H 0 1 N N N 15.233 66.556 1.206  -3.368 1.624  7.232  BMT 5  HH1  polymer 1 1 142 ? ? ? 
PRD_000142 H58  H58  H 0 1 N N N 16.409 65.209 1.378  -4.979 1.422  6.503  BMT 5  HH2  polymer 1 1 143 ? ? ? 
PRD_000142 H59  H59  H 0 1 N N N 14.846 64.936 0.535  -3.999 -0.008 6.906  BMT 5  HH3  polymer 1 1 144 ? ? ? 
PRD_000142 H60  H60  H 0 1 N N N 18.511 64.144 5.457  -1.179 5.509  0.628  ABA 6  H    polymer 1 1 145 ? ? ? 
PRD_000142 H61  H61  H 0 1 N N N 20.245 65.249 7.680  -0.570 5.989  -2.171 ABA 6  HA   polymer 1 1 146 ? ? ? 
PRD_000142 H62  H62  H 0 1 N N N 21.067 64.019 4.990  -2.284 7.748  -1.695 ABA 6  HB3  polymer 1 1 147 ? ? ? 
PRD_000142 H63  H63  H 0 1 N N N 22.183 64.793 6.165  -1.247 8.364  -0.386 ABA 6  HB2  polymer 1 1 148 ? ? ? 
PRD_000142 H64  H64  H 0 1 N N N 22.219 62.308 6.395  -0.951 9.617  -2.544 ABA 6  HG1  polymer 1 1 149 ? ? ? 
PRD_000142 H65  H65  H 0 1 N N N 21.565 63.082 7.878  0.549  8.843  -1.979 ABA 6  HG3  polymer 1 1 150 ? ? ? 
PRD_000142 H66  H66  H 0 1 N N N 20.449 62.308 6.702  -0.388 8.109  -3.303 ABA 6  HG2  polymer 1 1 151 ? ? ? 
PRD_000142 H67  H67  H 0 1 N N N 19.915 69.390 6.160  3.349  7.172  -0.661 SAR 7  HA2  polymer 1 1 152 ? ? ? 
PRD_000142 H68  H68  H 0 1 N N N 19.488 68.499 4.660  2.957  6.243  0.793  SAR 7  HA3  polymer 1 1 153 ? ? ? 
PRD_000142 H69  H69  H 0 1 N N N 18.847 66.336 8.199  0.609  4.562  -2.128 SAR 7  HN1  polymer 1 1 154 ? ? ? 
PRD_000142 H70  H70  H 0 1 N N N 19.207 68.082 8.425  2.293  4.774  -2.663 SAR 7  HN2  polymer 1 1 155 ? ? ? 
PRD_000142 H71  H71  H 0 1 N N N 17.638 67.572 7.713  1.928  3.742  -1.259 SAR 7  HN3  polymer 1 1 156 ? ? ? 
PRD_000142 H72  H72  H 0 1 N N N 18.145 67.151 4.455  2.906  4.469  1.466  MLE 8  HN1  polymer 1 1 157 ? ? ? 
PRD_000142 H73  H73  H 0 1 N N N 16.528 66.505 4.896  3.260  2.760  1.120  MLE 8  HN2  polymer 1 1 158 ? ? ? 
PRD_000142 H74  H74  H 0 1 N N N 16.727 67.488 3.406  4.356  3.703  2.157  MLE 8  HN3  polymer 1 1 159 ? ? ? 
PRD_000142 H75  H75  H 0 1 N N N 15.396 69.964 5.900  6.282  4.028  -0.954 MLE 8  HA   polymer 1 1 160 ? ? ? 
PRD_000142 H76  H76  H 0 1 N N N 15.403 69.678 3.265  5.898  2.548  1.687  MLE 8  HB2  polymer 1 1 161 ? ? ? 
PRD_000142 H77  H77  H 0 1 N N N 14.313 68.294 3.615  7.372  2.465  0.693  MLE 8  HB3  polymer 1 1 162 ? ? ? 
PRD_000142 H78  H78  H 0 1 N N N 13.014 70.215 3.184  6.167  5.044  1.791  MLE 8  HG   polymer 1 1 163 ? ? ? 
PRD_000142 H79  H79  H 0 0 N N N 11.734 71.022 4.999  8.581  3.422  2.718  MLE 8  HD11 polymer 1 1 164 ? ? ? 
PRD_000142 H80  H80  H 0 0 N N N 11.851 69.230 5.025  8.087  5.007  3.360  MLE 8  HD12 polymer 1 1 165 ? ? ? 
PRD_000142 H81  H81  H 0 0 N N N 12.827 70.210 6.171  7.042  3.586  3.596  MLE 8  HD13 polymer 1 1 166 ? ? ? 
PRD_000142 H82  H82  H 0 0 N N N 13.293 72.374 4.390  7.474  5.299  -0.300 MLE 8  HD21 polymer 1 1 167 ? ? ? 
PRD_000142 H83  H83  H 0 0 N N N 14.784 71.699 5.131  8.340  6.007  1.084  MLE 8  HD22 polymer 1 1 168 ? ? ? 
PRD_000142 H84  H84  H 0 0 N N N 14.669 71.876 3.347  8.834  4.422  0.442  MLE 8  HD23 polymer 1 1 169 ? ? ? 
PRD_000142 H85  H85  H 0 1 N N N 14.936 68.919 7.833  6.798  0.788  -0.770 VAL 9  H    polymer 1 1 170 ? ? ? 
PRD_000142 H86  H86  H 0 1 N N N 14.084 66.136 7.961  5.127  -0.102 1.029  VAL 9  HA   polymer 1 1 171 ? ? ? 
PRD_000142 H87  H87  H 0 1 N N N 13.850 68.387 9.986  3.224  1.072  -0.139 VAL 9  HB   polymer 1 1 172 ? ? ? 
PRD_000142 H88  H88  H 0 0 N N N 13.587 66.586 11.638 2.256  -0.102 -2.125 VAL 9  HG11 polymer 1 1 173 ? ? ? 
PRD_000142 H89  H89  H 0 0 N N N 12.255 66.604 10.433 3.866  0.578  -2.460 VAL 9  HG12 polymer 1 1 174 ? ? ? 
PRD_000142 H90  H90  H 0 0 N N N 13.563 65.379 10.308 3.681  -1.167 -2.162 VAL 9  HG13 polymer 1 1 175 ? ? ? 
PRD_000142 H91  H91  H 0 0 N N N 15.903 67.361 11.004 2.916  -0.838 1.463  VAL 9  HG21 polymer 1 1 176 ? ? ? 
PRD_000142 H92  H92  H 0 0 N N N 15.997 66.213 9.625  1.638  -0.757 0.226  VAL 9  HG22 polymer 1 1 177 ? ? ? 
PRD_000142 H93  H93  H 0 0 N N N 16.198 67.975 9.342  2.943  -1.958 0.080  VAL 9  HG23 polymer 1 1 178 ? ? ? 
PRD_000142 H94  H94  H 0 1 N N N 13.192 64.925 7.978  4.671  -1.614 1.850  MLE 10 HN1  polymer 1 1 179 ? ? ? 
PRD_000142 H95  H95  H 0 1 N N N 11.605 64.272 8.508  4.363  -3.363 1.731  MLE 10 HN2  polymer 1 1 180 ? ? ? 
PRD_000142 H96  H96  H 0 1 N N N 11.969 64.437 6.757  5.967  -2.774 2.228  MLE 10 HN3  polymer 1 1 181 ? ? ? 
PRD_000142 H97  H97  H 0 1 N N N 9.899  67.435 7.386  6.910  -3.511 -1.094 MLE 10 HA   polymer 1 1 182 ? ? ? 
PRD_000142 H98  H98  H 0 1 N N N 9.833  64.603 6.280  5.735  -4.948 1.325  MLE 10 HB2  polymer 1 1 183 ? ? ? 
PRD_000142 H99  H99  H 0 1 N N N 8.718  65.962 5.912  6.849  -5.692 0.154  MLE 10 HB3  polymer 1 1 184 ? ? ? 
PRD_000142 H100 H100 H 0 1 N N N 11.669 65.924 5.286  7.457  -3.170 1.759  MLE 10 HG   polymer 1 1 185 ? ? ? 
PRD_000142 H101 H101 H 0 0 N N N 11.070 65.585 2.936  8.410  -6.045 2.135  MLE 10 HD11 polymer 1 1 186 ? ? ? 
PRD_000142 H102 H102 H 0 0 N N N 10.629 64.188 3.975  8.980  -4.634 3.058  MLE 10 HD12 polymer 1 1 187 ? ? ? 
PRD_000142 H103 H103 H 0 0 N N N 9.359  65.330 3.418  7.291  -5.173 3.210  MLE 10 HD13 polymer 1 1 188 ? ? ? 
PRD_000142 H104 H104 H 0 0 N N N 11.144 67.809 3.794  9.194  -4.978 0.017  MLE 10 HD21 polymer 1 1 189 ? ? ? 
PRD_000142 H105 H105 H 0 0 N N N 9.452  67.794 4.398  8.633  -3.345 -0.418 MLE 10 HD22 polymer 1 1 190 ? ? ? 
PRD_000142 H106 H106 H 0 0 N N N 10.804 68.159 5.523  9.764  -3.566 0.939  MLE 10 HD23 polymer 1 1 191 ? ? ? 
PRD_000142 H107 H107 H 0 1 N N N 7.619  66.368 7.708  3.731  -4.888 0.270  ALA 11 H    polymer 1 1 192 ? ? ? 
PRD_000142 H108 H108 H 0 1 N N N 7.321  65.952 10.503 3.287  -5.586 -2.608 ALA 11 HA   polymer 1 1 193 ? ? ? 
PRD_000142 H109 H109 H 0 1 N N N 4.923  65.556 9.963  2.609  -7.281 -0.164 ALA 11 HB1  polymer 1 1 194 ? ? ? 
PRD_000142 H110 H110 H 0 1 N N N 5.562  67.009 9.122  2.247  -7.701 -1.856 ALA 11 HB2  polymer 1 1 195 ? ? ? 
PRD_000142 H111 H111 H 0 1 N N N 5.331  65.476 8.216  3.937  -7.592 -1.309 ALA 11 HB3  polymer 1 1 196 ? ? ? 
# 
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_000142 N1  C1   SING N N 1   
PRD_000142 N1  H1   SING N N 2   
PRD_000142 C1  C2   SING N N 3   
PRD_000142 C1  C3   SING N N 4   
PRD_000142 C1  H2   SING N N 5   
PRD_000142 C2  H3   SING N N 6   
PRD_000142 C2  H4   SING N N 7   
PRD_000142 C2  H5   SING N N 8   
PRD_000142 C3  O1   DOUB N N 9   
PRD_000142 N2  C4   SING N N 10  
PRD_000142 N2  C5   SING N N 11  
PRD_000142 C4  H6   SING N N 12  
PRD_000142 C4  H7   SING N N 13  
PRD_000142 C4  H8   SING N N 14  
PRD_000142 C5  C6   SING N N 15  
PRD_000142 C5  C10  SING N N 16  
PRD_000142 C5  H9   SING N N 17  
PRD_000142 C6  C7   SING N N 18  
PRD_000142 C6  H10  SING N N 19  
PRD_000142 C6  H11  SING N N 20  
PRD_000142 C7  C8   SING N N 21  
PRD_000142 C7  C9   SING N N 22  
PRD_000142 C7  H12  SING N N 23  
PRD_000142 C8  H13  SING N N 24  
PRD_000142 C8  H14  SING N N 25  
PRD_000142 C8  H15  SING N N 26  
PRD_000142 C9  H16  SING N N 27  
PRD_000142 C9  H17  SING N N 28  
PRD_000142 C9  H18  SING N N 29  
PRD_000142 C10 O2   DOUB N N 30  
PRD_000142 N3  C11  SING N N 31  
PRD_000142 N3  C12  SING N N 32  
PRD_000142 C11 H19  SING N N 33  
PRD_000142 C11 H20  SING N N 34  
PRD_000142 C11 H21  SING N N 35  
PRD_000142 C12 C13  SING N N 36  
PRD_000142 C12 C17  SING N N 37  
PRD_000142 C12 H22  SING N N 38  
PRD_000142 C13 C14  SING N N 39  
PRD_000142 C13 H23  SING N N 40  
PRD_000142 C13 H24  SING N N 41  
PRD_000142 C14 C15  SING N N 42  
PRD_000142 C14 C16  SING N N 43  
PRD_000142 C14 H25  SING N N 44  
PRD_000142 C15 H26  SING N N 45  
PRD_000142 C15 H27  SING N N 46  
PRD_000142 C15 H28  SING N N 47  
PRD_000142 C16 H29  SING N N 48  
PRD_000142 C16 H30  SING N N 49  
PRD_000142 C16 H31  SING N N 50  
PRD_000142 C17 O3   DOUB N N 51  
PRD_000142 N4  C18  SING N N 52  
PRD_000142 N4  C19  SING N N 53  
PRD_000142 C18 H32  SING N N 54  
PRD_000142 C18 H33  SING N N 55  
PRD_000142 C18 H34  SING N N 56  
PRD_000142 C19 C20  SING N N 57  
PRD_000142 C19 C23  SING N N 58  
PRD_000142 C19 H35  SING N N 59  
PRD_000142 C20 C21  SING N N 60  
PRD_000142 C20 C22  SING N N 61  
PRD_000142 C20 H36  SING N N 62  
PRD_000142 C21 H37  SING N N 63  
PRD_000142 C21 H38  SING N N 64  
PRD_000142 C21 H39  SING N N 65  
PRD_000142 C22 H40  SING N N 66  
PRD_000142 C22 H41  SING N N 67  
PRD_000142 C22 H42  SING N N 68  
PRD_000142 C23 O4   DOUB N N 69  
PRD_000142 N5  C24  SING N N 70  
PRD_000142 N5  C25  SING N N 71  
PRD_000142 C24 H43  SING N N 72  
PRD_000142 C24 H44  SING N N 73  
PRD_000142 C24 H45  SING N N 74  
PRD_000142 C25 C26  SING N N 75  
PRD_000142 C25 C27  SING N N 76  
PRD_000142 C25 H46  SING N N 77  
PRD_000142 C26 O5   DOUB N N 78  
PRD_000142 C27 O6   SING N N 79  
PRD_000142 C27 C28  SING N N 80  
PRD_000142 C27 H47  SING N N 81  
PRD_000142 O6  H48  SING N N 82  
PRD_000142 C28 C29  SING N N 83  
PRD_000142 C28 C30  SING N N 84  
PRD_000142 C28 H49  SING N N 85  
PRD_000142 C29 H50  SING N N 86  
PRD_000142 C29 H51  SING N N 87  
PRD_000142 C29 H52  SING N N 88  
PRD_000142 C30 C31  SING N N 89  
PRD_000142 C30 H53  SING N N 90  
PRD_000142 C30 H54  SING N N 91  
PRD_000142 C31 C32  DOUB N E 92  
PRD_000142 C31 H55  SING N N 93  
PRD_000142 C32 C33  SING N N 94  
PRD_000142 C32 H56  SING N N 95  
PRD_000142 C33 H57  SING N N 96  
PRD_000142 C33 H58  SING N N 97  
PRD_000142 C33 H59  SING N N 98  
PRD_000142 N6  C34  SING N N 99  
PRD_000142 N6  H60  SING N N 100 
PRD_000142 C34 C35  SING N N 101 
PRD_000142 C34 C36  SING N N 102 
PRD_000142 C34 H61  SING N N 103 
PRD_000142 C35 O7   DOUB N N 104 
PRD_000142 C36 C37  SING N N 105 
PRD_000142 C36 H62  SING N N 106 
PRD_000142 C36 H63  SING N N 107 
PRD_000142 C37 H64  SING N N 108 
PRD_000142 C37 H65  SING N N 109 
PRD_000142 C37 H66  SING N N 110 
PRD_000142 N7  C38  SING N N 111 
PRD_000142 N7  C40  SING N N 112 
PRD_000142 C38 C39  SING N N 113 
PRD_000142 C38 H67  SING N N 114 
PRD_000142 C38 H68  SING N N 115 
PRD_000142 C39 O8   DOUB N N 116 
PRD_000142 C40 H69  SING N N 117 
PRD_000142 C40 H70  SING N N 118 
PRD_000142 C40 H71  SING N N 119 
PRD_000142 N8  C41  SING N N 120 
PRD_000142 N8  C42  SING N N 121 
PRD_000142 C41 H72  SING N N 122 
PRD_000142 C41 H73  SING N N 123 
PRD_000142 C41 H74  SING N N 124 
PRD_000142 C42 C43  SING N N 125 
PRD_000142 C42 C47  SING N N 126 
PRD_000142 C42 H75  SING N N 127 
PRD_000142 C43 C44  SING N N 128 
PRD_000142 C43 H76  SING N N 129 
PRD_000142 C43 H77  SING N N 130 
PRD_000142 C44 C45  SING N N 131 
PRD_000142 C44 C46  SING N N 132 
PRD_000142 C44 H78  SING N N 133 
PRD_000142 C45 H79  SING N N 134 
PRD_000142 C45 H80  SING N N 135 
PRD_000142 C45 H81  SING N N 136 
PRD_000142 C46 H82  SING N N 137 
PRD_000142 C46 H83  SING N N 138 
PRD_000142 C46 H84  SING N N 139 
PRD_000142 C47 O9   DOUB N N 140 
PRD_000142 N9  C48  SING N N 141 
PRD_000142 N9  H85  SING N N 142 
PRD_000142 C48 C49  SING N N 143 
PRD_000142 C48 C50  SING N N 144 
PRD_000142 C48 H86  SING N N 145 
PRD_000142 C49 O10  DOUB N N 146 
PRD_000142 C50 C51  SING N N 147 
PRD_000142 C50 C52  SING N N 148 
PRD_000142 C50 H87  SING N N 149 
PRD_000142 C51 H88  SING N N 150 
PRD_000142 C51 H89  SING N N 151 
PRD_000142 C51 H90  SING N N 152 
PRD_000142 C52 H91  SING N N 153 
PRD_000142 C52 H92  SING N N 154 
PRD_000142 C52 H93  SING N N 155 
PRD_000142 N10 C53  SING N N 156 
PRD_000142 N10 C54  SING N N 157 
PRD_000142 C53 H94  SING N N 158 
PRD_000142 C53 H95  SING N N 159 
PRD_000142 C53 H96  SING N N 160 
PRD_000142 C54 C55  SING N N 161 
PRD_000142 C54 C59  SING N N 162 
PRD_000142 C54 H97  SING N N 163 
PRD_000142 C55 C56  SING N N 164 
PRD_000142 C55 H98  SING N N 165 
PRD_000142 C55 H99  SING N N 166 
PRD_000142 C56 C57  SING N N 167 
PRD_000142 C56 C58  SING N N 168 
PRD_000142 C56 H100 SING N N 169 
PRD_000142 C57 H101 SING N N 170 
PRD_000142 C57 H102 SING N N 171 
PRD_000142 C57 H103 SING N N 172 
PRD_000142 C58 H104 SING N N 173 
PRD_000142 C58 H105 SING N N 174 
PRD_000142 C58 H106 SING N N 175 
PRD_000142 C59 O11  DOUB N N 176 
PRD_000142 N11 C60  SING N N 177 
PRD_000142 N11 H107 SING N N 178 
PRD_000142 C60 C61  SING N N 179 
PRD_000142 C60 C62  SING N N 180 
PRD_000142 C60 H108 SING N N 181 
PRD_000142 C61 O12  DOUB N N 182 
PRD_000142 C62 H109 SING N N 183 
PRD_000142 C62 H110 SING N N 184 
PRD_000142 C62 H111 SING N N 185 
PRD_000142 N1  C61  SING N N 186 
PRD_000142 C3  N2   SING N N 187 
PRD_000142 C10 N3   SING N N 188 
PRD_000142 C17 N4   SING N N 189 
PRD_000142 C23 N5   SING N N 190 
PRD_000142 C26 N6   SING N N 191 
PRD_000142 C35 N7   SING N N 192 
PRD_000142 C39 N8   SING N N 193 
PRD_000142 C47 N9   SING N N 194 
PRD_000142 C49 N10  SING N N 195 
PRD_000142 C59 N11  SING N N 196 
# 
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_000142 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)CC)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_000142 InChI            InChI                1.03  "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)" 
PRD_000142 InChIKey         InChI                1.03  PMATZTZNYRCHOR-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                      
PRD_000142 SMILES_CANONICAL CACTVS               3.370 "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(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)C1=O)C(C)C"                                                                                                                                   
PRD_000142 SMILES           CACTVS               3.370 "CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(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)C1=O)C(C)C"                                                                                                                                                    
PRD_000142 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H]1C(=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)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)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"                                                                                                                                  
PRD_000142 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1C(=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)N(C(C(=O)N1)C(C(C)CC=CC)O)C)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"                                                                                                                                                                                      
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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_000142 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,6S,9R,12R,15R,18R,21S,24R,30R,33S)-30-ethyl-33-[(1S,2R,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_000142 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-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)-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"    
# 
