data_PRDCC_000487
# 
_chem_comp.id                                    PRD_000487 
_chem_comp.name                                  Tsushimycin 
_chem_comp.formula                               "C59 H93 N13 O20" 
_chem_comp.formula_weight                        1304.445 
_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_000487 N1  N1  N 0 1 N N N 30.821 9.622  38.172 4.900  2.063  1.298  ASP 1  N    polymer     1 1 1   ? ? ? 
PRD_000487 C1  C1  C 0 1 N N S 30.909 10.825 37.382 3.454  2.088  1.068  ASP 1  CA   polymer     1 1 2   ? ? ? 
PRD_000487 C2  C2  C 0 1 N N N 30.504 10.467 35.969 3.181  2.197  -0.410 ASP 1  C    polymer     1 1 3   ? ? ? 
PRD_000487 O1  O1  O 0 1 N N N 30.109 9.333  35.691 4.098  2.376  -1.184 ASP 1  O    polymer     1 1 4   ? ? ? 
PRD_000487 C3  C3  C 0 1 N N N 32.302 11.487 37.388 2.844  3.291  1.789  ASP 1  CB   polymer     1 1 5   ? ? ? 
PRD_000487 C4  C4  C 0 1 N N N 32.153 12.981 37.578 3.470  4.559  1.269  ASP 1  CG   polymer     1 1 6   ? ? ? 
PRD_000487 O2  O2  O 0 1 N N N 31.891 13.710 36.577 4.270  4.511  0.365  ASP 1  OD1  polymer     1 1 7   ? ? ? 
PRD_000487 O3  O3  O 0 1 N N N 32.261 13.437 38.756 3.140  5.742  1.811  ASP 1  OD2  polymer     1 1 8   ? ? ? 
PRD_000487 N2  N2  N 0 1 N N N 30.621 11.454 35.102 1.919  2.096  -0.872 VLL 2  N    polymer     1 1 9   ? ? ? 
PRD_000487 C5  C5  C 0 1 N N S 30.368 11.283 33.689 1.667  2.075  -2.315 VLL 2  CA   polymer     1 1 10  ? ? ? 
PRD_000487 C6  C6  C 0 1 N N R 28.937 11.756 33.292 1.292  0.656  -2.747 VLL 2  CB   polymer     1 1 11  ? ? ? 
PRD_000487 C7  C7  C 0 1 N N N 27.883 10.827 33.869 1.268  0.580  -4.275 VLL 2  CG1  polymer     1 1 12  ? ? ? 
PRD_000487 C8  C8  C 0 1 N N N 31.386 12.106 32.918 0.532  3.007  -2.641 VLL 2  C    polymer     1 1 13  ? ? ? 
PRD_000487 O4  O4  O 0 1 N N N 31.979 13.022 33.489 -0.365 2.608  -3.352 VLL 2  O    polymer     1 1 14  ? ? ? 
PRD_000487 N3  N3  N 0 1 N N N 28.735 13.134 33.788 2.283  -0.306 -2.224 VLL 2  NG2  polymer     1 1 15  ? ? ? 
PRD_000487 N4  N4  N 0 1 N N N 31.548 11.863 31.623 0.476  4.266  -2.173 CPI 3  N    polymer     1 1 16  ? ? ? 
PRD_000487 C9  C9  C 0 1 N N N 31.083 10.627 30.915 1.596  4.826  -1.418 CPI 3  CE   polymer     1 1 17  ? ? ? 
PRD_000487 C10 C10 C 0 1 N N N 30.285 10.988 29.689 1.951  6.208  -1.967 CPI 3  CD   polymer     1 1 18  ? ? ? 
PRD_000487 C11 C11 C 0 1 N N N 31.112 11.885 28.785 0.691  7.077  -1.989 CPI 3  CG   polymer     1 1 19  ? ? ? 
PRD_000487 C12 C12 C 0 1 N N N 31.470 13.169 29.522 -0.346 6.446  -2.919 CPI 3  CB   polymer     1 1 20  ? ? ? 
PRD_000487 C13 C13 C 0 1 N N R 32.263 12.876 30.800 -0.730 5.064  -2.406 CPI 3  CA   polymer     1 1 21  ? ? ? 
PRD_000487 C14 C14 C 0 1 N N N 33.701 12.513 30.465 -1.515 5.178  -1.124 CPI 3  C    polymer     1 1 22  ? ? ? 
PRD_000487 O5  O5  O 0 1 N N N 34.330 13.069 29.575 -0.972 5.502  -0.089 CPI 3  O    polymer     1 1 23  ? ? ? 
PRD_000487 C15 C15 C 0 1 N N N 36.650 12.338 31.304 -4.945 4.407  -0.052 2AS 4  C    polymer     1 1 24  ? ? ? 
PRD_000487 O6  O6  O 0 1 N N N 37.722 12.306 30.708 -5.384 4.230  -1.169 2AS 4  O    polymer     1 1 25  ? ? ? 
PRD_000487 C16 C16 C 0 1 N N S 35.675 11.207 31.114 -3.559 4.963  0.139  2AS 4  CA   polymer     1 1 26  ? ? ? 
PRD_000487 N5  N5  N 0 1 N N N 34.297 11.629 31.252 -2.853 4.906  -1.159 2AS 4  N    polymer     1 1 27  ? ? ? 
PRD_000487 C17 C17 C 0 1 N N S 35.944 10.485 29.757 -3.646 6.414  0.616  2AS 4  CB   polymer     1 1 28  ? ? ? 
PRD_000487 C18 C18 C 0 1 N N N 37.329 9.792  29.783 -4.481 7.211  -0.352 2AS 4  CG   polymer     1 1 29  ? ? ? 
PRD_000487 O7  O7  O 0 1 N N N 37.633 9.208  30.866 -4.105 7.314  -1.636 2AS 4  OD1  polymer     1 1 30  ? ? ? 
PRD_000487 C19 C19 C 0 1 N N N 34.845 9.505  29.406 -4.291 6.457  2.003  2AS 4  C4   polymer     1 1 31  ? ? ? 
PRD_000487 O8  O8  O 0 1 N N N 38.066 9.799  28.788 -5.489 7.758  0.028  2AS 4  OD2  polymer     1 1 32  ? ? ? 
PRD_000487 N6  N6  N 0 1 N N N 36.345 13.303 32.163 -5.701 4.106  1.038  ASP 5  N    polymer     1 1 33  ? ? ? 
PRD_000487 C20 C20 C 0 1 N N S 37.143 14.509 32.326 -7.056 3.584  0.774  ASP 5  CA   polymer     1 1 34  ? ? ? 
PRD_000487 C21 C21 C 0 1 N N N 37.425 14.821 33.781 -7.408 2.578  1.839  ASP 5  C    polymer     1 1 35  ? ? ? 
PRD_000487 O9  O9  O 0 1 N N N 37.798 15.955 34.121 -6.800 2.552  2.888  ASP 5  O    polymer     1 1 36  ? ? ? 
PRD_000487 C22 C22 C 0 1 N N N 36.486 15.746 31.690 -7.086 2.909  -0.599 ASP 5  CB   polymer     1 1 37  ? ? ? 
PRD_000487 C23 C23 C 0 1 N N N 35.291 16.239 32.508 -5.994 1.873  -0.673 ASP 5  CG   polymer     1 1 38  ? ? ? 
PRD_000487 O10 O10 O 0 1 N N N 34.567 15.371 33.119 -5.344 1.608  0.310  ASP 5  OD1  polymer     1 1 39  ? ? ? 
PRD_000487 O11 O11 O 0 1 N N N 35.054 17.474 32.580 -5.742 1.245  -1.833 ASP 5  OD2  polymer     1 1 40  ? ? ? 
PRD_000487 N7  N7  N 0 1 N N N 37.262 13.868 34.654 -8.422 1.696  1.601  GLY 6  N    polymer     1 1 41  ? ? ? 
PRD_000487 C24 C24 C 0 1 N N N 37.498 14.126 36.066 -8.719 0.751  2.697  GLY 6  CA   polymer     1 1 42  ? ? ? 
PRD_000487 C25 C25 C 0 1 N N N 36.262 14.476 36.836 -8.855 -0.635 2.122  GLY 6  C    polymer     1 1 43  ? ? ? 
PRD_000487 O12 O12 O 0 1 N N N 35.152 14.604 36.338 -9.324 -0.797 1.015  GLY 6  O    polymer     1 1 44  ? ? ? 
PRD_000487 N8  N8  N 0 1 N N N 36.444 14.570 38.162 -8.444 -1.702 2.860  ASP 7  N    polymer     1 1 45  ? ? ? 
PRD_000487 C26 C26 C 0 1 N N S 35.348 14.779 39.083 -8.611 -3.034 2.248  ASP 7  CA   polymer     1 1 46  ? ? ? 
PRD_000487 C27 C27 C 0 1 N N N 34.692 16.103 38.723 -7.408 -3.875 2.587  ASP 7  C    polymer     1 1 47  ? ? ? 
PRD_000487 O13 O13 O 0 1 N N N 35.355 17.103 38.482 -6.733 -3.621 3.562  ASP 7  O    polymer     1 1 48  ? ? ? 
PRD_000487 C28 C28 C 0 1 N N N 35.839 14.829 40.518 -8.725 -2.890 0.729  ASP 7  CB   polymer     1 1 49  ? ? ? 
PRD_000487 C29 C29 C 0 1 N N N 34.717 14.942 41.529 -7.509 -2.174 0.199  ASP 7  CG   polymer     1 1 50  ? ? ? 
PRD_000487 O14 O14 O 0 1 N N N 34.777 15.852 42.378 -6.587 -1.921 0.939  ASP 7  OD1  polymer     1 1 51  ? ? ? 
PRD_000487 O15 O15 O 0 1 N N N 33.781 14.123 41.498 -7.450 -1.816 -1.093 ASP 7  OD2  polymer     1 1 52  ? ? ? 
PRD_000487 N9  N9  N 0 1 N N N 33.358 16.072 38.698 -7.091 -4.927 1.778  GLY 8  N    polymer     1 1 53  ? ? ? 
PRD_000487 C30 C30 C 0 1 N N N 32.666 17.298 38.292 -5.882 -5.691 2.161  GLY 8  CA   polymer     1 1 54  ? ? ? 
PRD_000487 C31 C31 C 0 1 N N N 32.989 17.637 36.841 -5.098 -5.990 0.911  GLY 8  C    polymer     1 1 55  ? ? ? 
PRD_000487 O16 O16 O 0 1 N N N 33.080 16.740 35.967 -5.676 -6.157 -0.142 GLY 8  O    polymer     1 1 56  ? ? ? 
PRD_000487 N10 N10 N 0 1 N N N 33.156 18.926 36.544 -3.743 -6.071 0.961  VDL 9  N    polymer     1 1 57  ? ? ? 
PRD_000487 C32 C32 C 0 1 N N R 33.352 19.375 35.178 -3.059 -6.326 -0.321 VDL 9  CA   polymer     1 1 58  ? ? ? 
PRD_000487 C33 C33 C 0 1 N N R 33.487 20.903 35.175 -3.339 -7.760 -0.774 VDL 9  CB   polymer     1 1 59  ? ? ? 
PRD_000487 C34 C34 C 0 1 N N N 33.805 21.405 33.787 -3.026 -8.726 0.371  VDL 9  CG1  polymer     1 1 60  ? ? ? 
PRD_000487 C35 C35 C 0 1 N N N 32.199 18.931 34.336 -1.577 -6.136 -0.143 VDL 9  C    polymer     1 1 61  ? ? ? 
PRD_000487 O17 O17 O 0 1 N N N 31.014 19.171 34.648 -1.024 -6.524 0.864  VDL 9  O    polymer     1 1 62  ? ? ? 
PRD_000487 N11 N11 N 0 1 N N N 32.272 21.533 35.719 -4.754 -7.888 -1.148 VDL 9  NG2  polymer     1 1 63  ? ? ? 
PRD_000487 N12 N12 N 0 1 N N N 32.466 18.300 33.194 -0.862 -5.522 -1.131 VAL 10 N    polymer     1 1 64  ? ? ? 
PRD_000487 C36 C36 C 0 1 N N S 31.407 17.771 32.390 0.601  -5.482 -0.933 VAL 10 CA   polymer     1 1 65  ? ? ? 
PRD_000487 C37 C37 C 0 1 N N N 30.696 16.654 33.120 1.109  -4.096 -1.226 VAL 10 C    polymer     1 1 66  ? ? ? 
PRD_000487 O18 O18 O 0 1 N N N 31.388 15.762 33.683 0.447  -3.125 -0.926 VAL 10 O    polymer     1 1 67  ? ? ? 
PRD_000487 C38 C38 C 0 1 N N N 31.946 17.300 31.028 1.272  -6.482 -1.877 VAL 10 CB   polymer     1 1 68  ? ? ? 
PRD_000487 C39 C39 C 0 1 N N N 30.833 16.724 30.156 0.792  -7.897 -1.547 VAL 10 CG1  polymer     1 1 69  ? ? ? 
PRD_000487 C40 C40 C 0 1 N N N 32.635 18.439 30.330 0.903  -6.143 -3.323 VAL 10 CG2  polymer     1 1 70  ? ? ? 
PRD_000487 N13 N13 N 0 1 N N N 29.392 16.619 33.184 2.311  -3.946 -1.830 PRO 11 N    polymer     1 1 71  ? ? ? 
PRD_000487 C41 C41 C 0 1 N N S 28.720 15.512 33.826 3.000  -2.673 -2.048 PRO 11 CA   polymer     1 1 72  ? ? ? 
PRD_000487 C42 C42 C 0 1 N N N 28.976 14.195 33.059 2.022  -1.619 -2.494 PRO 11 C    polymer     1 1 73  ? ? ? 
PRD_000487 O19 O19 O 0 1 N N N 29.269 14.169 31.896 1.011  -1.933 -3.087 PRO 11 O    polymer     1 1 74  ? ? ? 
PRD_000487 C43 C43 C 0 1 N N N 27.236 15.882 33.758 4.059  -2.894 -3.138 PRO 11 CB   polymer     1 1 75  ? ? ? 
PRD_000487 C44 C44 C 0 1 N N N 27.229 17.366 33.719 4.131  -4.412 -3.359 PRO 11 CG   polymer     1 1 76  ? ? ? 
PRD_000487 C45 C45 C 0 1 N N N 28.413 17.694 32.820 3.133  -5.031 -2.371 PRO 11 CD   polymer     1 1 77  ? ? ? 
PRD_000487 O20 O20 O 0 1 N Y N 31.236 10.593 40.121 4.647  1.010  3.234  LNG 12 O1   non-polymer 2 2 78  ? ? ? 
PRD_000487 C46 C46 C 0 1 N N N 30.991 9.578  39.466 5.393  1.541  2.438  LNG 12 C1   non-polymer 2 2 79  ? ? ? 
PRD_000487 C47 C47 C 0 1 N N N 30.897 8.231  40.129 6.871  1.616  2.725  LNG 12 C2   non-polymer 2 2 80  ? ? ? 
PRD_000487 C48 C48 C 0 1 N N N 30.177 7.211  39.340 7.158  0.964  4.053  LNG 12 C3   non-polymer 2 2 81  ? ? ? 
PRD_000487 C49 C49 C 0 1 N N N 28.864 7.200  39.357 8.040  -0.002 4.131  LNG 12 C4   non-polymer 2 2 82  ? ? ? 
PRD_000487 C50 C50 C 0 1 N N N 28.084 8.187  40.169 8.838  -0.394 2.915  LNG 12 C5   non-polymer 2 2 83  ? ? ? 
PRD_000487 C51 C51 C 0 1 N N N 26.635 7.726  40.329 10.331 -0.323 3.240  LNG 12 C6   non-polymer 2 2 84  ? ? ? 
PRD_000487 C52 C52 C 0 1 N N N 26.297 7.329  41.757 11.142 -0.721 2.005  LNG 12 C7   non-polymer 2 2 85  ? ? ? 
PRD_000487 C53 C53 C 0 1 N N N 24.928 7.851  42.205 12.635 -0.650 2.330  LNG 12 C8   non-polymer 2 2 86  ? ? ? 
PRD_000487 C54 C54 C 0 1 N N N ?      ?      ?      13.445 -1.048 1.094  LNG 12 C9   non-polymer 2 2 87  ? ? ? 
PRD_000487 C55 C55 C 0 1 N N N ?      ?      ?      14.939 -0.977 1.419  LNG 12 C10  non-polymer 2 2 88  ? ? ? 
PRD_000487 C56 C56 C 0 1 N N N ?      ?      ?      15.749 -1.376 0.184  LNG 12 C11  non-polymer 2 2 89  ? ? ? 
PRD_000487 C57 C57 C 0 1 N N N ?      ?      ?      17.242 -1.305 0.509  LNG 12 C12  non-polymer 2 2 90  ? ? ? 
PRD_000487 C58 C58 C 0 1 N N N ?      ?      ?      18.049 -1.821 -0.684 LNG 12 C13  non-polymer 2 2 91  ? ? ? 
PRD_000487 C59 C59 C 0 1 N N N ?      ?      ?      17.633 0.146  0.799  LNG 12 C14  non-polymer 2 2 92  ? ? ? 
PRD_000487 H1  H1  H 0 1 N N N 30.616 8.766  37.698 5.504  2.418  0.627  ASP 1  H    polymer     1 1 93  ? ? ? 
PRD_000487 H2  H2  H 0 1 N N N 30.187 11.560 37.768 3.009  1.170  1.453  ASP 1  HA   polymer     1 1 94  ? ? ? 
PRD_000487 H3  H3  H 0 1 N N N 32.901 11.071 38.211 1.769  3.317  1.609  ASP 1  HB2  polymer     1 1 95  ? ? ? 
PRD_000487 H4  H4  H 0 1 N N N 32.806 11.288 36.431 3.030  3.206  2.860  ASP 1  HB3  polymer     1 1 96  ? ? ? 
PRD_000487 H5  H5  H 0 1 N N N 32.117 14.376 38.747 3.569  6.528  1.444  ASP 1  HD2  polymer     1 1 97  ? ? ? 
PRD_000487 H6  H6  H 0 1 N N N 30.895 12.356 35.435 1.178  2.037  -0.249 VLL 2  H2   polymer     1 1 98  ? ? ? 
PRD_000487 H7  H7  H 0 1 N N N 30.477 10.224 33.411 2.564  2.392  -2.846 VLL 2  HA   polymer     1 1 99  ? ? ? 
PRD_000487 H8  H8  H 0 1 N N N 28.859 11.746 32.195 0.306  0.407  -2.357 VLL 2  HB   polymer     1 1 100 ? ? ? 
PRD_000487 H9  H9  H 0 0 N N N 26.883 11.180 33.577 2.254  0.832  -4.667 VLL 2  HG11 polymer     1 1 101 ? ? ? 
PRD_000487 H10 H10 H 0 0 N N N 28.040 9.809  33.483 1.001  -0.431 -4.585 VLL 2  HG12 polymer     1 1 102 ? ? ? 
PRD_000487 H11 H11 H 0 0 N N N 27.962 10.819 34.966 0.533  1.285  -4.663 VLL 2  HG13 polymer     1 1 103 ? ? ? 
PRD_000487 H12 H12 H 0 0 N N N 28.400 13.262 34.721 3.065  -0.025 -1.723 VLL 2  HG22 polymer     1 1 104 ? ? ? 
PRD_000487 H13 H13 H 0 1 N N N 31.958 10.031 30.615 1.317  4.913  -0.368 CPI 3  HE2  polymer     1 1 105 ? ? ? 
PRD_000487 H14 H14 H 0 1 N N N 30.453 10.036 31.596 2.460  4.167  -1.509 CPI 3  HE3  polymer     1 1 106 ? ? ? 
PRD_000487 H15 H15 H 0 1 N N N 30.015 10.071 29.146 2.703  6.672  -1.329 CPI 3  HD2  polymer     1 1 107 ? ? ? 
PRD_000487 H16 H16 H 0 1 N N N 29.370 11.518 29.992 2.342  6.109  -2.980 CPI 3  HD3  polymer     1 1 108 ? ? ? 
PRD_000487 H17 H17 H 0 1 N N N 32.035 11.361 28.495 0.281  7.147  -0.981 CPI 3  HG2  polymer     1 1 109 ? ? ? 
PRD_000487 H18 H18 H 0 1 N N N 30.531 12.131 27.884 0.943  8.074  -2.349 CPI 3  HG3  polymer     1 1 110 ? ? ? 
PRD_000487 H19 H19 H 0 1 N N N 32.078 13.804 28.861 -1.233 7.078  -2.954 CPI 3  HB2  polymer     1 1 111 ? ? ? 
PRD_000487 H20 H20 H 0 1 N N N 30.544 13.699 29.789 0.073  6.357  -3.921 CPI 3  HB3  polymer     1 1 112 ? ? ? 
PRD_000487 H21 H21 H 0 1 N N N 32.293 13.810 31.380 -1.345 4.562  -3.158 CPI 3  HA   polymer     1 1 113 ? ? ? 
PRD_000487 H22 H22 H 0 1 N N N 35.880 10.469 31.904 -3.022 4.365  0.876  2AS 4  HA   polymer     1 1 114 ? ? ? 
PRD_000487 H23 H23 H 0 1 N N N 33.758 11.226 31.992 -3.313 4.689  -1.986 2AS 4  H    polymer     1 1 115 ? ? ? 
PRD_000487 H24 H24 H 0 1 N N N 35.974 11.257 28.974 -2.644 6.840  0.668  2AS 4  HB2  polymer     1 1 116 ? ? ? 
PRD_000487 H25 H25 H 0 1 N N N 35.077 9.022  28.445 -3.687 5.880  2.703  2AS 4  H4   polymer     1 1 117 ? ? ? 
PRD_000487 H26 H26 H 0 1 N N N 34.771 8.740  30.193 -4.353 7.491  2.342  2AS 4  H4A  polymer     1 1 118 ? ? ? 
PRD_000487 H27 H27 H 0 1 N N N 33.888 10.041 29.325 -5.293 6.031  1.950  2AS 4  H4B  polymer     1 1 119 ? ? ? 
PRD_000487 H28 H28 H 0 1 N N N 38.486 8.799  30.777 -4.673 7.836  -2.220 2AS 4  HD2  polymer     1 1 120 ? ? ? 
PRD_000487 H29 H29 H 0 1 N N N 35.526 13.196 32.726 -5.368 4.229  1.941  ASP 5  H    polymer     1 1 121 ? ? ? 
PRD_000487 H30 H30 H 0 1 N N N 38.110 14.356 31.824 -7.774 4.404  0.795  ASP 5  HA   polymer     1 1 122 ? ? ? 
PRD_000487 H31 H31 H 0 1 N N N 37.232 16.552 31.627 -8.053 2.428  -0.746 ASP 5  HB2  polymer     1 1 123 ? ? ? 
PRD_000487 H32 H32 H 0 1 N N N 36.142 15.486 30.678 -6.931 3.658  -1.375 ASP 5  HB3  polymer     1 1 124 ? ? ? 
PRD_000487 H33 H33 H 0 1 N N N 34.295 17.620 33.132 -5.032 0.589  -1.832 ASP 5  HD2  polymer     1 1 125 ? ? ? 
PRD_000487 H34 H34 H 0 1 N N N 36.975 12.959 34.353 -8.917 1.691  0.767  GLY 6  H    polymer     1 1 126 ? ? ? 
PRD_000487 H35 H35 H 0 1 N N N 37.940 13.224 36.513 -7.905 0.766  3.423  GLY 6  HA2  polymer     1 1 127 ? ? ? 
PRD_000487 H36 H36 H 0 1 N N N 38.207 14.963 36.151 -9.651 1.037  3.184  GLY 6  HA3  polymer     1 1 128 ? ? ? 
PRD_000487 H37 H37 H 0 1 N N N 37.372 14.493 38.527 -8.061 -1.592 3.744  ASP 7  H    polymer     1 1 129 ? ? ? 
PRD_000487 H38 H38 H 0 1 N N N 34.609 13.971 38.982 -9.510 -3.507 2.641  ASP 7  HA   polymer     1 1 130 ? ? ? 
PRD_000487 H39 H39 H 0 1 N N N 36.406 13.909 40.726 -8.791 -3.878 0.274  ASP 7  HB2  polymer     1 1 131 ? ? ? 
PRD_000487 H40 H40 H 0 1 N N N 36.500 15.701 40.631 -9.619 -2.316 0.484  ASP 7  HB3  polymer     1 1 132 ? ? ? 
PRD_000487 H41 H41 H 0 1 N N N 33.168 14.315 42.198 -6.650 -1.359 -1.386 ASP 7  HD2  polymer     1 1 133 ? ? ? 
PRD_000487 H42 H42 H 0 1 N N N 32.852 15.246 38.946 -7.624 -5.159 1.001  GLY 8  H    polymer     1 1 134 ? ? ? 
PRD_000487 H43 H43 H 0 1 N N N 31.581 17.153 38.397 -5.274 -5.098 2.844  GLY 8  HA2  polymer     1 1 135 ? ? ? 
PRD_000487 H44 H44 H 0 1 N N N 32.989 18.127 38.938 -6.175 -6.624 2.643  GLY 8  HA3  polymer     1 1 136 ? ? ? 
PRD_000487 H45 H45 H 0 1 N N N 33.146 19.601 37.282 -3.253 -5.968 1.792  VDL 9  H    polymer     1 1 137 ? ? ? 
PRD_000487 H46 H46 H 0 1 N N N 34.279 18.941 34.775 -3.427 -5.629 -1.074 VDL 9  HA   polymer     1 1 138 ? ? ? 
PRD_000487 H47 H47 H 0 1 N N N 34.333 21.162 35.829 -2.713 -8.000 -1.633 VDL 9  HB   polymer     1 1 139 ? ? ? 
PRD_000487 H48 H48 H 0 0 N N N 33.898 22.501 33.805 -3.697 -8.529 1.207  VDL 9  HG11 polymer     1 1 140 ? ? ? 
PRD_000487 H49 H49 H 0 0 N N N 34.752 20.963 33.445 -3.164 -9.752 0.029  VDL 9  HG12 polymer     1 1 141 ? ? ? 
PRD_000487 H50 H50 H 0 0 N N N 32.997 21.117 33.099 -1.994 -8.586 0.692  VDL 9  HG13 polymer     1 1 142 ? ? ? 
PRD_000487 H51 H51 H 0 0 N N N 32.378 22.527 35.709 -5.341 -7.947 -0.330 VDL 9  HG21 polymer     1 1 143 ? ? ? 
PRD_000487 H52 H52 H 0 0 N N N 31.484 21.277 35.159 -5.040 -7.126 -1.745 VDL 9  HG22 polymer     1 1 144 ? ? ? 
PRD_000487 H53 H53 H 0 1 N N N 33.415 18.195 32.896 -1.288 -5.136 -1.913 VAL 10 H    polymer     1 1 145 ? ? ? 
PRD_000487 H54 H54 H 0 1 N N N 30.674 18.568 32.198 0.835  -5.744 0.099  VAL 10 HA   polymer     1 1 146 ? ? ? 
PRD_000487 H55 H55 H 0 1 N N N 32.685 16.505 31.211 2.353  -6.427 -1.756 VAL 10 HB   polymer     1 1 147 ? ? ? 
PRD_000487 H56 H56 H 0 0 N N N 31.253 16.398 29.193 -0.297 -7.931 -1.592 VAL 10 HG11 polymer     1 1 148 ? ? ? 
PRD_000487 H57 H57 H 0 0 N N N 30.376 15.864 30.666 1.208  -8.599 -2.269 VAL 10 HG12 polymer     1 1 149 ? ? ? 
PRD_000487 H58 H58 H 0 0 N N N 30.068 17.495 29.981 1.123  -8.167 -0.544 VAL 10 HG13 polymer     1 1 150 ? ? ? 
PRD_000487 H59 H59 H 0 0 N N N 33.018 18.096 29.357 1.107  -5.089 -3.513 VAL 10 HG21 polymer     1 1 151 ? ? ? 
PRD_000487 H60 H60 H 0 0 N N N 31.919 19.260 30.173 1.496  -6.756 -4.002 VAL 10 HG22 polymer     1 1 152 ? ? ? 
PRD_000487 H61 H61 H 0 0 N N N 33.472 18.795 30.948 -0.156 -6.343 -3.484 VAL 10 HG23 polymer     1 1 153 ? ? ? 
PRD_000487 H62 H62 H 0 1 N N N 29.036 15.404 34.874 3.483  -2.354 -1.123 PRO 11 HA   polymer     1 1 154 ? ? ? 
PRD_000487 H63 H63 H 0 1 N N N 26.772 15.466 32.851 3.759  -2.394 -4.059 PRO 11 HB2  polymer     1 1 155 ? ? ? 
PRD_000487 H64 H64 H 0 1 N N N 26.701 15.513 34.646 5.025  -2.517 -2.803 PRO 11 HB3  polymer     1 1 156 ? ? ? 
PRD_000487 H65 H65 H 0 1 N N N 26.290 17.745 33.289 3.847  -4.656 -4.382 PRO 11 HG2  polymer     1 1 157 ? ? ? 
PRD_000487 H66 H66 H 0 1 N N N 27.368 17.788 34.725 5.138  -4.774 -3.152 PRO 11 HG3  polymer     1 1 158 ? ? ? 
PRD_000487 H67 H67 H 0 1 N N N 28.817 18.693 33.041 3.671  -5.526 -1.562 PRO 11 HD2  polymer     1 1 159 ? ? ? 
PRD_000487 H68 H68 H 0 1 N N N 28.135 17.637 31.757 2.499  -5.752 -2.888 PRO 11 HD3  polymer     1 1 160 ? ? ? 
PRD_000487 H69 H69 H 0 0 N N N 31.918 7.866  40.313 7.420  1.097  1.939  LNG 12 H2C1 non-polymer 2 2 161 ? ? ? 
PRD_000487 H70 H70 H 0 0 N N N 30.374 8.356  41.089 7.182  2.660  2.758  LNG 12 H2C2 non-polymer 2 2 162 ? ? ? 
PRD_000487 H71 H71 H 0 0 N N N 30.723 6.484  38.757 6.637  1.293  4.940  LNG 12 H3C1 non-polymer 2 2 163 ? ? ? 
PRD_000487 H72 H72 H 0 0 N N N 28.335 6.462  38.772 8.195  -0.516 5.068  LNG 12 H4C1 non-polymer 2 2 164 ? ? ? 
PRD_000487 H73 H73 H 0 0 N N N 28.545 8.282  41.163 8.578  -1.411 2.622  LNG 12 H5C1 non-polymer 2 2 165 ? ? ? 
PRD_000487 H74 H74 H 0 0 N N N 28.099 9.164  39.663 8.611  0.289  2.096  LNG 12 H5C2 non-polymer 2 2 166 ? ? ? 
PRD_000487 H75 H75 H 0 0 N N N 25.969 8.548  40.026 10.592 0.694  3.533  LNG 12 H6C1 non-polymer 2 2 167 ? ? ? 
PRD_000487 H76 H76 H 0 0 N N N 26.468 6.858  39.674 10.558 -1.006 4.059  LNG 12 H6C2 non-polymer 2 2 168 ? ? ? 
PRD_000487 H77 H77 H 0 0 N N N 26.296 6.231  41.827 10.882 -1.738 1.712  LNG 12 H7C1 non-polymer 2 2 169 ? ? ? 
PRD_000487 H78 H78 H 0 0 N N N 27.067 7.738  42.428 10.915 -0.038 1.186  LNG 12 H7C2 non-polymer 2 2 170 ? ? ? 
PRD_000487 H79 H79 H 0 0 N N N 24.517 7.270  43.044 12.895 0.367  2.622  LNG 12 H8C1 non-polymer 2 2 171 ? ? ? 
PRD_000487 H80 H80 H 0 0 N N N 24.959 8.916  42.477 12.862 -1.333 3.148  LNG 12 H8C2 non-polymer 2 2 172 ? ? ? 
PRD_000487 H81 H81 H 0 0 N N N ?      ?      ?      13.185 -2.066 0.802  LNG 12 H9C1 non-polymer 2 2 173 ? ? ? 
PRD_000487 H82 H82 H 0 0 N N N ?      ?      ?      13.219 -0.366 0.276  LNG 12 H9C2 non-polymer 2 2 174 ? ? ? 
PRD_000487 H83 H83 H 0 0 N N N ?      ?      ?      15.199 0.040  1.712  LNG 12 H101 non-polymer 2 2 175 ? ? ? 
PRD_000487 H84 H84 H 0 0 N N N ?      ?      ?      15.165 -1.660 2.238  LNG 12 H102 non-polymer 2 2 176 ? ? ? 
PRD_000487 H85 H85 H 0 0 N N N ?      ?      ?      15.489 -2.393 -0.108 LNG 12 H111 non-polymer 2 2 177 ? ? ? 
PRD_000487 H86 H86 H 0 0 N N N ?      ?      ?      15.523 -0.693 -0.635 LNG 12 H112 non-polymer 2 2 178 ? ? ? 
PRD_000487 H87 H87 H 0 1 N N N ?      ?      ?      17.454 -1.919 1.384  LNG 12 H12  non-polymer 2 2 179 ? ? ? 
PRD_000487 H88 H88 H 0 0 N N N ?      ?      ?      17.838 -1.207 -1.559 LNG 12 H131 non-polymer 2 2 180 ? ? ? 
PRD_000487 H89 H89 H 0 0 N N N ?      ?      ?      19.113 -1.771 -0.452 LNG 12 H132 non-polymer 2 2 181 ? ? ? 
PRD_000487 H90 H90 H 0 0 N N N ?      ?      ?      17.771 -2.855 -0.890 LNG 12 H133 non-polymer 2 2 182 ? ? ? 
PRD_000487 H91 H91 H 0 0 N N N ?      ?      ?      17.422 0.761  -0.076 LNG 12 H141 non-polymer 2 2 183 ? ? ? 
PRD_000487 H92 H92 H 0 0 N N N ?      ?      ?      17.058 0.514  1.649  LNG 12 H142 non-polymer 2 2 184 ? ? ? 
PRD_000487 H93 H93 H 0 0 N N N ?      ?      ?      18.697 0.197  1.031  LNG 12 H143 non-polymer 2 2 185 ? ? ? 
# 
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_000487 N1  C1  SING N N 1   
PRD_000487 N1  H1  SING N N 2   
PRD_000487 C1  C2  SING N N 3   
PRD_000487 C1  C3  SING N N 4   
PRD_000487 C1  H2  SING N N 5   
PRD_000487 C2  O1  DOUB N N 6   
PRD_000487 C3  C4  SING N N 7   
PRD_000487 C3  H3  SING N N 8   
PRD_000487 C3  H4  SING N N 9   
PRD_000487 C4  O2  DOUB N N 10  
PRD_000487 C4  O3  SING N N 11  
PRD_000487 O3  H5  SING N N 12  
PRD_000487 N2  C5  SING N N 13  
PRD_000487 N2  H6  SING N N 14  
PRD_000487 C5  C6  SING N N 15  
PRD_000487 C5  C8  SING N N 16  
PRD_000487 C5  H7  SING N N 17  
PRD_000487 C6  C7  SING N N 18  
PRD_000487 C6  N3  SING N N 19  
PRD_000487 C6  H8  SING N N 20  
PRD_000487 C7  H9  SING N N 21  
PRD_000487 C7  H10 SING N N 22  
PRD_000487 C7  H11 SING N N 23  
PRD_000487 C8  O4  DOUB N N 24  
PRD_000487 N3  H12 SING N N 25  
PRD_000487 N4  C9  SING N N 26  
PRD_000487 N4  C13 SING N N 27  
PRD_000487 C9  C10 SING N N 28  
PRD_000487 C9  H13 SING N N 29  
PRD_000487 C9  H14 SING N N 30  
PRD_000487 C10 C11 SING N N 31  
PRD_000487 C10 H15 SING N N 32  
PRD_000487 C10 H16 SING N N 33  
PRD_000487 C11 C12 SING N N 34  
PRD_000487 C11 H17 SING N N 35  
PRD_000487 C11 H18 SING N N 36  
PRD_000487 C12 C13 SING N N 37  
PRD_000487 C12 H19 SING N N 38  
PRD_000487 C12 H20 SING N N 39  
PRD_000487 C13 C14 SING N N 40  
PRD_000487 C13 H21 SING N N 41  
PRD_000487 C14 O5  DOUB N N 42  
PRD_000487 C15 O6  DOUB N N 43  
PRD_000487 C15 C16 SING N N 44  
PRD_000487 C16 N5  SING N N 45  
PRD_000487 C16 C17 SING N N 46  
PRD_000487 C16 H22 SING N N 47  
PRD_000487 N5  H23 SING N N 48  
PRD_000487 C17 C18 SING N N 49  
PRD_000487 C17 C19 SING N N 50  
PRD_000487 C17 H24 SING N N 51  
PRD_000487 C18 O7  SING N N 52  
PRD_000487 C18 O8  DOUB N N 53  
PRD_000487 C19 H25 SING N N 54  
PRD_000487 C19 H26 SING N N 55  
PRD_000487 C19 H27 SING N N 56  
PRD_000487 O7  H28 SING N N 57  
PRD_000487 N6  C20 SING N N 58  
PRD_000487 N6  H29 SING N N 59  
PRD_000487 C20 C21 SING N N 60  
PRD_000487 C20 C22 SING N N 61  
PRD_000487 C20 H30 SING N N 62  
PRD_000487 C21 O9  DOUB N N 63  
PRD_000487 C22 C23 SING N N 64  
PRD_000487 C22 H31 SING N N 65  
PRD_000487 C22 H32 SING N N 66  
PRD_000487 C23 O10 DOUB N N 67  
PRD_000487 C23 O11 SING N N 68  
PRD_000487 O11 H33 SING N N 69  
PRD_000487 N7  C24 SING N N 70  
PRD_000487 N7  H34 SING N N 71  
PRD_000487 C24 C25 SING N N 72  
PRD_000487 C24 H35 SING N N 73  
PRD_000487 C24 H36 SING N N 74  
PRD_000487 C25 O12 DOUB N N 75  
PRD_000487 N8  C26 SING N N 76  
PRD_000487 N8  H37 SING N N 77  
PRD_000487 C26 C27 SING N N 78  
PRD_000487 C26 C28 SING N N 79  
PRD_000487 C26 H38 SING N N 80  
PRD_000487 C27 O13 DOUB N N 81  
PRD_000487 C28 C29 SING N N 82  
PRD_000487 C28 H39 SING N N 83  
PRD_000487 C28 H40 SING N N 84  
PRD_000487 C29 O14 DOUB N N 85  
PRD_000487 C29 O15 SING N N 86  
PRD_000487 O15 H41 SING N N 87  
PRD_000487 N9  C30 SING N N 88  
PRD_000487 N9  H42 SING N N 89  
PRD_000487 C30 C31 SING N N 90  
PRD_000487 C30 H43 SING N N 91  
PRD_000487 C30 H44 SING N N 92  
PRD_000487 C31 O16 DOUB N N 93  
PRD_000487 N10 C32 SING N N 94  
PRD_000487 N10 H45 SING N N 95  
PRD_000487 C32 C33 SING N N 96  
PRD_000487 C32 C35 SING N N 97  
PRD_000487 C32 H46 SING N N 98  
PRD_000487 C33 C34 SING N N 99  
PRD_000487 C33 N11 SING N N 100 
PRD_000487 C33 H47 SING N N 101 
PRD_000487 C34 H48 SING N N 102 
PRD_000487 C34 H49 SING N N 103 
PRD_000487 C34 H50 SING N N 104 
PRD_000487 C35 O17 DOUB N N 105 
PRD_000487 N11 H51 SING N N 106 
PRD_000487 N11 H52 SING N N 107 
PRD_000487 N12 C36 SING N N 108 
PRD_000487 N12 H53 SING N N 109 
PRD_000487 C36 C37 SING N N 110 
PRD_000487 C36 C38 SING N N 111 
PRD_000487 C36 H54 SING N N 112 
PRD_000487 C37 O18 DOUB N N 113 
PRD_000487 C38 C39 SING N N 114 
PRD_000487 C38 C40 SING N N 115 
PRD_000487 C38 H55 SING N N 116 
PRD_000487 C39 H56 SING N N 117 
PRD_000487 C39 H57 SING N N 118 
PRD_000487 C39 H58 SING N N 119 
PRD_000487 C40 H59 SING N N 120 
PRD_000487 C40 H60 SING N N 121 
PRD_000487 C40 H61 SING N N 122 
PRD_000487 N13 C41 SING N N 123 
PRD_000487 N13 C45 SING N N 124 
PRD_000487 C41 C42 SING N N 125 
PRD_000487 C41 C43 SING N N 126 
PRD_000487 C41 H62 SING N N 127 
PRD_000487 C42 O19 DOUB N N 128 
PRD_000487 C43 C44 SING N N 129 
PRD_000487 C43 H63 SING N N 130 
PRD_000487 C43 H64 SING N N 131 
PRD_000487 C44 C45 SING N N 132 
PRD_000487 C44 H65 SING N N 133 
PRD_000487 C44 H66 SING N N 134 
PRD_000487 C45 H67 SING N N 135 
PRD_000487 C45 H68 SING N N 136 
PRD_000487 O20 C46 DOUB N N 137 
PRD_000487 C46 C47 SING N N 138 
PRD_000487 C47 C48 SING N N 139 
PRD_000487 C47 H69 SING N N 140 
PRD_000487 C47 H70 SING N N 141 
PRD_000487 C48 C49 DOUB N Z 142 
PRD_000487 C48 H71 SING N N 143 
PRD_000487 C49 C50 SING N N 144 
PRD_000487 C49 H72 SING N N 145 
PRD_000487 C50 C51 SING N N 146 
PRD_000487 C50 H73 SING N N 147 
PRD_000487 C50 H74 SING N N 148 
PRD_000487 C51 C52 SING N N 149 
PRD_000487 C51 H75 SING N N 150 
PRD_000487 C51 H76 SING N N 151 
PRD_000487 C52 C53 SING N N 152 
PRD_000487 C52 H77 SING N N 153 
PRD_000487 C52 H78 SING N N 154 
PRD_000487 C53 C54 SING N N 155 
PRD_000487 C53 H79 SING N N 156 
PRD_000487 C53 H80 SING N N 157 
PRD_000487 C54 C55 SING N N 158 
PRD_000487 C54 H81 SING N N 159 
PRD_000487 C54 H82 SING N N 160 
PRD_000487 C55 C56 SING N N 161 
PRD_000487 C55 H83 SING N N 162 
PRD_000487 C55 H84 SING N N 163 
PRD_000487 C56 C57 SING N N 164 
PRD_000487 C56 H85 SING N N 165 
PRD_000487 C56 H86 SING N N 166 
PRD_000487 C57 C58 SING N N 167 
PRD_000487 C57 C59 SING N N 168 
PRD_000487 C57 H87 SING N N 169 
PRD_000487 C58 H88 SING N N 170 
PRD_000487 C58 H89 SING N N 171 
PRD_000487 C58 H90 SING N N 172 
PRD_000487 C59 H91 SING N N 173 
PRD_000487 C59 H92 SING N N 174 
PRD_000487 C59 H93 SING N N 175 
PRD_000487 C2  N2  SING N N 176 
PRD_000487 C8  N4  SING N N 177 
PRD_000487 N3  C42 SING N N 178 
PRD_000487 C14 N5  SING N N 179 
PRD_000487 C15 N6  SING N N 180 
PRD_000487 C31 N10 SING N N 181 
PRD_000487 C35 N12 SING N N 182 
PRD_000487 N1  C46 SING N N 183 
PRD_000487 C21 N7  SING N N 184 
PRD_000487 C25 N8  SING N N 185 
PRD_000487 C27 N9  SING N N 186 
PRD_000487 C37 N13 SING N N 187 
# 
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_000487 SMILES           ACDLabs              12.01 "O=C(O)CC(NC(=O)C\C=C/CCCCCCCC(C)C)C(=O)NC1C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC1C)CCC2)C(C)C)C(N)C)CC(=O)O)CC(=O)O)C(C(=O)O)C)CCCC3"                                                                                                                                                                                                                                                                                                                                                                 
PRD_000487 InChI            InChI                1.03  "InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/t32-,33?,34+,35?,36?,37?,38-,39+,46?,47?,48?,49-/m0/s1" 
PRD_000487 InChIKey         InChI                1.03  BYWOWQCRVFUOLF-PNTXLYRMSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_000487 SMILES_CANONICAL CACTVS               3.370 "CC(C)CCCCCCC\C=C/CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3C1=O)[C@H](C)C(O)=O)[C@@H](C)N)C(C)C"                                                                                                                                                                                                                                                                                                               
PRD_000487 SMILES           CACTVS               3.370 "CC(C)CCCCCCCC=CCC(=O)N[CH](CC(O)=O)C(=O)N[CH]1[CH](C)NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH](NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)[CH](NC(=O)[CH]3CCCCN3C1=O)[CH](C)C(O)=O)[CH](C)N)C(C)C"                                                                                                                                                                                                                                                                                                                                   
PRD_000487 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCCCCC(C)C"                                                                                                                                                                                                                                                                                                              
PRD_000487 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CC=CCCCCCCCC(C)C"                                                                                                                                                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000487 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "N-[(6S,9S,15S,21R,24R,26aS,33S,34R,36aR)-9-[(1S)-1-aminoethyl]-24-[(1S)-1-carboxyethyl]-15,21-bis(carboxymethyl)-34-methyl-5,8,11,14,17,20,23,26,32,36-decaoxo-6-(propan-2-yl)tetratriacontahydro-1H,5H-pyrido[1,2-a]pyrrolo[1,2-y][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-33-yl]-N~2~-[(3Z)-12-methyltridec-3-enoyl]-L-alpha-asparagine" 
# 
