data_PRDCC_002532
# 
_chem_comp.id                                    PRD_002532 
_chem_comp.name                                  N-Methyl-D-Gln4,Lys10-teixobactin 
_chem_comp.formula                               "C59 H100 N13 O15" 
_chem_comp.formula_weight                        1231.503 
_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_002532 N1   N1   N 0 1 N N N 14.216 24.313 68.720 16.558  1.739  -0.587 ZAE 1  N    polymer 1 1 1   ? ? ? 
PRD_002532 C1   C1   C 0 1 N N R 15.619 23.952 68.890 15.171  2.217  -0.527 ZAE 1  CA   polymer 1 1 2   ? ? ? 
PRD_002532 C2   C2   C 0 1 N N N 15.634 22.429 68.799 14.293  1.141  0.060  ZAE 1  C    polymer 1 1 3   ? ? ? 
PRD_002532 O1   O1   O 0 1 N N N 15.164 21.866 67.776 14.771  0.304  0.795  ZAE 1  O    polymer 1 1 4   ? ? ? 
PRD_002532 C3   C3   C 0 1 N N N 16.576 24.472 67.816 15.100  3.468  0.352  ZAE 1  CB   polymer 1 1 5   ? ? ? 
PRD_002532 C4   C4   C 0 1 Y N N 17.994 24.180 68.304 15.878  4.583  -0.299 ZAE 1  CG   polymer 1 1 6   ? ? ? 
PRD_002532 C5   C5   C 0 1 Y N N 18.691 23.092 67.806 15.248  5.445  -1.176 ZAE 1  CD1  polymer 1 1 7   ? ? ? 
PRD_002532 C6   C6   C 0 1 Y N N 18.579 24.998 69.257 17.221  4.746  -0.013 ZAE 1  CD2  polymer 1 1 8   ? ? ? 
PRD_002532 C7   C7   C 0 1 Y N N 19.975 22.827 68.256 15.962  6.468  -1.772 ZAE 1  CE1  polymer 1 1 9   ? ? ? 
PRD_002532 C8   C8   C 0 1 Y N N 19.863 24.733 69.705 17.935  5.769  -0.609 ZAE 1  CE2  polymer 1 1 10  ? ? ? 
PRD_002532 C9   C9   C 0 1 Y N N 20.560 23.648 69.204 17.306  6.628  -1.491 ZAE 1  CZ   polymer 1 1 11  ? ? ? 
PRD_002532 C10  C10  C 0 1 N N N 13.954 25.723 68.488 16.767  0.877  -1.758 ZAE 1  C10  polymer 1 1 12  ? ? ? 
PRD_002532 N2   N2   N 0 1 N N N 16.149 21.755 69.821 12.978  1.110  -0.233 ILE 2  N    polymer 1 1 13  ? ? ? 
PRD_002532 C11  C11  C 0 1 N N S 16.071 20.300 69.865 12.125  0.064  0.337  ILE 2  CA   polymer 1 1 14  ? ? ? 
PRD_002532 C12  C12  C 0 1 N N N 14.635 19.896 70.170 10.929  -0.149 -0.553 ILE 2  C    polymer 1 1 15  ? ? ? 
PRD_002532 O2   O2   O 0 1 N N N 14.090 20.248 71.216 10.801  0.508  -1.565 ILE 2  O    polymer 1 1 16  ? ? ? 
PRD_002532 C13  C13  C 0 1 N N S 17.027 19.692 70.905 11.656  0.492  1.729  ILE 2  CB   polymer 1 1 17  ? ? ? 
PRD_002532 C14  C14  C 0 1 N N N 18.429 20.296 70.790 10.861  1.795  1.621  ILE 2  CG1  polymer 1 1 18  ? ? ? 
PRD_002532 C15  C15  C 0 1 N N N 17.078 18.181 70.732 12.871  0.709  2.633  ILE 2  CG2  polymer 1 1 19  ? ? ? 
PRD_002532 C16  C16  C 0 1 N N N 19.134 19.977 69.493 10.287  2.157  2.992  ILE 2  CD1  polymer 1 1 20  ? ? ? 
PRD_002532 N3   N3   N 0 1 N N N 14.030 19.153 69.252 10.000  -1.070 -0.226 SER 3  N    polymer 1 1 21  ? ? ? 
PRD_002532 C17  C17  C 0 1 N N S 12.653 18.705 69.405 8.837   -1.277 -1.092 SER 3  CA   polymer 1 1 22  ? ? ? 
PRD_002532 C18  C18  C 0 1 N N N 12.618 17.176 69.401 7.701   -1.843 -0.279 SER 3  C    polymer 1 1 23  ? ? ? 
PRD_002532 O3   O3   O 0 1 N N N 12.782 16.571 68.341 7.848   -2.052 0.906  SER 3  O    polymer 1 1 24  ? ? ? 
PRD_002532 C19  C19  C 0 1 N N N 11.775 19.264 68.281 9.201   -2.256 -2.210 SER 3  CB   polymer 1 1 25  ? ? ? 
PRD_002532 O4   O4   O 0 1 N N N 10.480 18.691 68.305 9.487   -3.538 -1.646 SER 3  OG   polymer 1 1 26  ? ? ? 
PRD_002532 C20  C20  C 0 1 N N N 12.198 17.118 71.889 6.342   -1.863 -2.302 HJV 4  CN   polymer 1 1 27  ? ? ? 
PRD_002532 N4   N4   N 0 1 N N N 12.427 16.538 70.560 6.521   -2.116 -0.870 HJV 4  N    polymer 1 1 28  ? ? ? 
PRD_002532 C21  C21  C 0 1 N N R 12.369 15.073 70.588 5.416   -2.666 -0.080 HJV 4  CA   polymer 1 1 29  ? ? ? 
PRD_002532 C22  C22  C 0 1 N N N 11.051 14.555 71.165 5.011   -4.028 -0.648 HJV 4  CB   polymer 1 1 30  ? ? ? 
PRD_002532 C23  C23  C 0 1 N N N 10.452 13.590 70.140 6.166   -5.017 -0.474 HJV 4  CG   polymer 1 1 31  ? ? ? 
PRD_002532 C24  C24  C 0 1 N N N 9.143  12.986 70.651 5.767   -6.358 -1.033 HJV 4  CD   polymer 1 1 32  ? ? ? 
PRD_002532 N5   N5   N 0 1 N N N 8.423  13.584 71.764 6.632   -7.391 -0.989 HJV 4  NE2  polymer 1 1 33  ? ? ? 
PRD_002532 O5   O5   O 0 1 N N N 8.707  12.015 70.127 4.668   -6.508 -1.524 HJV 4  OE1  polymer 1 1 34  ? ? ? 
PRD_002532 C25  C25  C 0 1 N N N 13.547 14.440 71.328 4.239   -1.727 -0.140 HJV 4  C    polymer 1 1 35  ? ? ? 
PRD_002532 O6   O6   O 0 1 N N N 13.813 14.721 72.446 4.316   -0.699 -0.780 HJV 4  O    polymer 1 1 36  ? ? ? 
PRD_002532 N6   N6   N 0 1 N N N 14.233 13.554 70.615 3.102   -2.029 0.517  28J 5  N    polymer 1 1 37  ? ? ? 
PRD_002532 C26  C26  C 0 1 N N R 15.350 12.788 71.140 1.958   -1.116 0.459  28J 5  CA   polymer 1 1 38  ? ? ? 
PRD_002532 C27  C27  C 0 1 N N S 16.606 13.004 70.289 2.115   -0.033 1.528  28J 5  CB   polymer 1 1 39  ? ? ? 
PRD_002532 C28  C28  C 0 1 N N N 16.314 12.632 68.838 2.343   -0.690 2.890  28J 5  CG2  polymer 1 1 40  ? ? ? 
PRD_002532 C29  C29  C 0 1 N N N 17.094 14.451 70.332 3.312   0.855  1.183  28J 5  CG1  polymer 1 1 41  ? ? ? 
PRD_002532 C30  C30  C 0 1 N N N 18.482 14.599 69.705 3.026   1.617  -0.113 28J 5  CD1  polymer 1 1 42  ? ? ? 
PRD_002532 C31  C31  C 0 1 N N N 14.964 11.313 71.038 0.687   -1.886 0.707  28J 5  C    polymer 1 1 43  ? ? ? 
PRD_002532 O7   O7   O 0 1 N N N 13.970 11.014 70.463 0.729   -3.086 0.884  28J 5  O    polymer 1 1 44  ? ? ? 
PRD_002532 N7   N7   N 0 1 N N N 15.774 10.418 71.600 -0.497  -1.243 0.733  ILE 6  N    polymer 1 1 45  ? ? ? 
PRD_002532 C32  C32  C 0 1 N N S 15.529 8.982  71.450 -1.722  -1.976 1.062  ILE 6  CA   polymer 1 1 46  ? ? ? 
PRD_002532 C33  C33  C 0 1 N N N 15.189 8.332  72.788 -2.890  -1.354 0.340  ILE 6  C    polymer 1 1 47  ? ? ? 
PRD_002532 O8   O8   O 0 1 N N N 15.547 8.842  73.850 -2.705  -0.441 -0.437 ILE 6  O    polymer 1 1 48  ? ? ? 
PRD_002532 C34  C34  C 0 1 N N S 16.739 8.262  70.783 -1.964  -1.913 2.572  ILE 6  CB   polymer 1 1 49  ? ? ? 
PRD_002532 C35  C35  C 0 1 N N N 17.918 8.124  71.753 -1.927  -0.454 3.033  ILE 6  CG1  polymer 1 1 50  ? ? ? 
PRD_002532 C36  C36  C 0 1 N N N 17.164 8.993  69.508 -0.873  -2.704 3.296  ILE 6  CG2  polymer 1 1 51  ? ? ? 
PRD_002532 C37  C37  C 0 1 N N N 19.083 7.319  71.196 -3.145  0.287  2.478  ILE 6  CD1  polymer 1 1 52  ? ? ? 
PRD_002532 N8   N8   N 0 1 N N N 14.494 7.199  72.723 -4.138  -1.812 0.558  SER 7  N    polymer 1 1 53  ? ? ? 
PRD_002532 C38  C38  C 0 1 N N S 14.113 6.448  73.916 -5.259  -1.284 -0.223 SER 7  CA   polymer 1 1 54  ? ? ? 
PRD_002532 C39  C39  C 0 1 N N N 14.372 4.957  73.735 -6.537  -1.448 0.558  SER 7  C    polymer 1 1 55  ? ? ? 
PRD_002532 O9   O9   O 0 1 N N N 14.569 4.230  74.713 -6.515  -1.956 1.659  SER 7  O    polymer 1 1 56  ? ? ? 
PRD_002532 C40  C40  C 0 1 N N N 12.636 6.672  74.246 -5.366  -2.049 -1.543 SER 7  CB   polymer 1 1 57  ? ? ? 
PRD_002532 O10  O10  O 0 1 N N N 11.805 5.923  73.374 -5.701  -3.413 -1.277 SER 7  OG   polymer 1 1 58  ? ? ? 
PRD_002532 N9   N9   N 0 1 N N N 14.361 4.503  72.484 -7.706  -1.030 0.033  DTH 8  N    polymer 1 1 59  ? ? ? 
PRD_002532 C41  C41  C 0 1 N N R 14.465 3.077  72.194 -8.949  -1.189 0.793  DTH 8  CA   polymer 1 1 60  ? ? ? 
PRD_002532 C42  C42  C 0 1 N N S 15.651 2.750  71.261 -9.872  -2.168 0.062  DTH 8  CB   polymer 1 1 61  ? ? ? 
PRD_002532 C43  C43  C 0 1 N N N 16.947 3.242  71.853 -9.145  -2.745 -1.154 DTH 8  CG2  polymer 1 1 62  ? ? ? 
PRD_002532 O11  O11  O 0 1 N N N 15.462 3.362  69.981 -11.066 -1.467 -0.375 DTH 8  OG1  polymer 1 1 63  ? ? ? 
PRD_002532 C44  C44  C 0 1 N N N 13.162 2.557  71.585 -9.637  0.146  0.918  DTH 8  C    polymer 1 1 64  ? ? ? 
PRD_002532 O12  O12  O 0 1 N N N 13.148 1.514  70.943 -10.830 0.245  0.724  DTH 8  O    polymer 1 1 65  ? ? ? 
PRD_002532 N10  N10  N 0 1 N N N 12.067 3.280  71.809 -8.896  1.243  1.253  ALA 9  N    polymer 1 1 66  ? ? ? 
PRD_002532 C45  C45  C 0 1 N N S 10.758 2.887  71.286 -9.650  2.513  1.355  ALA 9  CA   polymer 1 1 67  ? ? ? 
PRD_002532 C46  C46  C 0 1 N N N 10.770 2.717  69.770 -11.114 2.217  1.158  ALA 9  C    polymer 1 1 68  ? ? ? 
PRD_002532 O13  O13  O 0 1 N N N 10.247 1.732  69.244 -11.636 1.269  1.706  ALA 9  O    polymer 1 1 69  ? ? ? 
PRD_002532 C47  C47  C 0 1 N N N 9.711  3.903  71.681 -9.171  3.483  0.274  ALA 9  CB   polymer 1 1 70  ? ? ? 
PRD_002532 N11  N11  N 0 1 N N N 11.348 3.690  69.071 -11.844 3.047  0.342  LYS 10 N    polymer 1 1 71  ? ? ? 
PRD_002532 C48  C48  C 0 1 N N S 11.518 3.628  67.624 -13.268 2.641  0.202  LYS 10 CA   polymer 1 1 72  ? ? ? 
PRD_002532 C49  C49  C 0 1 N N N 12.953 3.349  67.219 -13.304 1.254  -0.389 LYS 10 C    polymer 1 1 73  ? ? ? 
PRD_002532 O14  O14  O 0 1 N N N 13.195 2.528  66.332 -13.145 1.086  -1.580 LYS 10 O    polymer 1 1 74  ? ? ? 
PRD_002532 C50  C50  C 0 1 N N N 11.073 4.944  66.977 -13.994 3.617  -0.726 LYS 10 CB   polymer 1 1 75  ? ? ? 
PRD_002532 C51  C51  C 0 1 N N N 9.678  5.448  67.361 -14.033 5.003  -0.079 LYS 10 CG   polymer 1 1 76  ? ? ? 
PRD_002532 C52  C52  C 0 1 N N N 8.591  4.379  67.370 -14.759 5.978  -1.007 LYS 10 CD   polymer 1 1 77  ? ? ? 
PRD_002532 C53  C53  C 0 1 N N N 7.537  4.711  68.412 -14.799 7.364  -0.360 LYS 10 CE   polymer 1 1 78  ? ? ? 
PRD_002532 N12  N12  N 1 1 N N N 6.407  3.745  68.413 -15.496 8.301  -1.251 LYS 10 NZ   polymer 1 1 79  ? ? ? 
PRD_002532 N13  N13  N 0 1 N N N 13.903 4.016  67.863 -13.519 0.191  0.440  ILE 11 N    polymer 1 1 80  ? ? ? 
PRD_002532 C54  C54  C 0 1 N N S 15.316 3.820  67.611 -13.507 -1.139 -0.210 ILE 11 CA   polymer 1 1 81  ? ? ? 
PRD_002532 C55  C55  C 0 1 N N N 15.857 2.993  68.766 -12.231 -1.846 0.172  ILE 11 C    polymer 1 1 82  ? ? ? 
PRD_002532 O15  O15  O 0 1 N N N 16.646 2.073  68.559 -12.259 -2.754 0.969  ILE 11 O    polymer 1 1 83  ? ? ? 
PRD_002532 C56  C56  C 0 1 N N S 16.034 5.174  67.484 -13.564 -0.968 -1.730 ILE 11 CB   polymer 1 1 84  ? ? ? 
PRD_002532 C57  C57  C 0 1 N N N 15.511 5.916  66.248 -14.859 -0.249 -2.113 ILE 11 CG1  polymer 1 1 85  ? ? ? 
PRD_002532 C58  C58  C 0 1 N N N 17.553 4.975  67.402 -13.527 -2.343 -2.399 ILE 11 CG2  polymer 1 1 86  ? ? ? 
PRD_002532 C59  C59  C 0 1 N N N 15.969 7.347  66.147 -14.831 0.091  -3.605 ILE 11 CD1  polymer 1 1 87  ? ? ? 
PRD_002532 H1   H1   H 0 1 N N N 13.859 23.801 67.939 17.207  2.511  -0.587 ZAE 1  H    polymer 1 1 88  ? ? ? 
PRD_002532 H2   H2   H 0 1 N N N 15.978 24.264 69.882 14.826  2.460  -1.532 ZAE 1  HA   polymer 1 1 89  ? ? ? 
PRD_002532 H3   H3   H 0 1 N N N 16.391 23.956 66.862 14.060  3.772  0.469  ZAE 1  HB2  polymer 1 1 90  ? ? ? 
PRD_002532 H4   H4   H 0 1 N N N 16.439 25.555 67.680 15.528  3.249  1.330  ZAE 1  HB3  polymer 1 1 91  ? ? ? 
PRD_002532 H5   H5   H 0 1 N N N 18.234 22.450 67.067 14.198  5.320  -1.395 ZAE 1  HD1  polymer 1 1 92  ? ? ? 
PRD_002532 H6   H6   H 0 1 N N N 18.034 25.843 69.651 17.712  4.075  0.676  ZAE 1  HD2  polymer 1 1 93  ? ? ? 
PRD_002532 H7   H7   H 0 1 N N N 20.519 21.979 67.867 15.470  7.142  -2.458 ZAE 1  HE1  polymer 1 1 94  ? ? ? 
PRD_002532 H8   H8   H 0 1 N N N 20.320 25.373 70.445 18.984  5.897  -0.386 ZAE 1  HE2  polymer 1 1 95  ? ? ? 
PRD_002532 H9   H9   H 0 1 N N N 21.561 23.442 69.553 17.864  7.427  -1.957 ZAE 1  HZ   polymer 1 1 96  ? ? ? 
PRD_002532 H10  H10  H 0 1 N N N 12.871 25.882 68.375 17.776  0.466  -1.731 ZAE 1  H11  polymer 1 1 97  ? ? ? 
PRD_002532 H11  H11  H 0 1 N N N 14.323 26.310 69.342 16.043  0.062  -1.744 ZAE 1  H12  polymer 1 1 98  ? ? ? 
PRD_002532 H12  H12  H 0 1 N N N 14.470 26.046 67.571 16.637  1.462  -2.668 ZAE 1  H13  polymer 1 1 99  ? ? ? 
PRD_002532 H13  H13  H 0 1 N N N 16.594 22.250 70.567 12.596  1.780  -0.821 ILE 2  H    polymer 1 1 100 ? ? ? 
PRD_002532 H14  H14  H 0 1 N N N 16.340 19.896 68.878 12.691  -0.864 0.414  ILE 2  HA   polymer 1 1 101 ? ? ? 
PRD_002532 H15  H15  H 0 1 N N N 16.634 19.916 71.908 11.021  -0.286 2.153  ILE 2  HB   polymer 1 1 102 ? ? ? 
PRD_002532 H16  H16  H 0 0 N N N 18.342 21.389 70.876 11.520  2.595  1.281  ILE 2  HG12 polymer 1 1 103 ? ? ? 
PRD_002532 H17  H17  H 0 0 N N N 19.040 19.910 71.619 10.047  1.666  0.908  ILE 2  HG13 polymer 1 1 104 ? ? ? 
PRD_002532 H18  H18  H 0 0 N N N 17.762 17.749 71.477 12.536  1.013  3.625  ILE 2  HG21 polymer 1 1 105 ? ? ? 
PRD_002532 H19  H19  H 0 0 N N N 16.071 17.762 70.873 13.437  -0.220 2.710  ILE 2  HG22 polymer 1 1 106 ? ? ? 
PRD_002532 H20  H20  H 0 0 N N N 17.437 17.940 69.721 13.505  1.487  2.209  ILE 2  HG23 polymer 1 1 107 ? ? ? 
PRD_002532 H21  H21  H 0 0 N N N 20.129 20.446 69.491 9.721   3.085  2.916  ILE 2  HD11 polymer 1 1 108 ? ? ? 
PRD_002532 H22  H22  H 0 0 N N N 19.242 18.887 69.393 9.628   1.357  3.333  ILE 2  HD12 polymer 1 1 109 ? ? ? 
PRD_002532 H23  H23  H 0 0 N N N 18.544 20.366 68.650 11.101  2.286  3.705  ILE 2  HD13 polymer 1 1 110 ? ? ? 
PRD_002532 H24  H24  H 0 1 N N N 14.536 18.893 68.429 10.103  -1.595 0.583  SER 3  H    polymer 1 1 111 ? ? ? 
PRD_002532 H25  H25  H 0 1 N N N 12.256 19.061 70.367 8.534   -0.325 -1.527 SER 3  HA   polymer 1 1 112 ? ? ? 
PRD_002532 H26  H26  H 0 1 N N N 11.687 20.354 68.404 8.365   -2.342 -2.904 SER 3  HB2  polymer 1 1 113 ? ? ? 
PRD_002532 H27  H27  H 0 1 N N N 12.247 19.041 67.313 10.079  -1.889 -2.742 SER 3  HB3  polymer 1 1 114 ? ? ? 
PRD_002532 H28  H28  H 0 1 N N N 9.959  19.055 67.599 9.726   -4.210 -2.299 SER 3  HG   polymer 1 1 115 ? ? ? 
PRD_002532 H29  H29  H 0 0 N N N 12.250 18.215 71.825 6.623   -2.753 -2.866 HJV 4  HN11 polymer 1 1 116 ? ? ? 
PRD_002532 H30  H30  H 0 0 N N N 11.204 16.818 72.253 5.298   -1.622 -2.501 HJV 4  HN12 polymer 1 1 117 ? ? ? 
PRD_002532 H31  H31  H 0 0 N N N 12.969 16.755 72.585 6.973   -1.027 -2.604 HJV 4  HN13 polymer 1 1 118 ? ? ? 
PRD_002532 H32  H32  H 0 1 N N N 12.421 14.720 69.548 5.734   -2.785 0.956  HJV 4  HA   polymer 1 1 119 ? ? ? 
PRD_002532 H33  H33  H 0 1 N N N 10.361 15.394 71.340 4.134   -4.397 -0.118 HJV 4  HB2  polymer 1 1 120 ? ? ? 
PRD_002532 H34  H34  H 0 1 N N N 11.236 14.029 72.113 4.779   -3.925 -1.708 HJV 4  HB1  polymer 1 1 121 ? ? ? 
PRD_002532 H35  H35  H 0 1 N N N 11.170 12.780 69.947 7.043   -4.648 -1.004 HJV 4  HG2  polymer 1 1 122 ? ? ? 
PRD_002532 H36  H36  H 0 1 N N N 10.255 14.136 69.205 6.398   -5.120 0.586  HJV 4  HG1  polymer 1 1 123 ? ? ? 
PRD_002532 H37  H37  H 0 1 N N N 7.567  13.177 72.082 7.511   -7.271 -0.597 HJV 4  H11  polymer 1 1 124 ? ? ? 
PRD_002532 H38  H38  H 0 1 N N N 8.784  14.402 72.211 6.375   -8.254 -1.349 HJV 4  H10  polymer 1 1 125 ? ? ? 
PRD_002532 H39  H39  H 0 1 N N N 13.965 13.406 69.663 3.041   -2.851 1.028  28J 5  H    polymer 1 1 126 ? ? ? 
PRD_002532 H40  H40  H 0 1 N N N 15.555 13.053 72.188 1.914   -0.651 -0.526 28J 5  HA   polymer 1 1 127 ? ? ? 
PRD_002532 H41  H41  H 0 1 N N N 17.405 12.350 70.668 1.211   0.575  1.565  28J 5  H22  polymer 1 1 128 ? ? ? 
PRD_002532 H42  H42  H 0 1 N N N 15.961 11.591 68.790 2.367   0.077  3.664  28J 5  H23  polymer 1 1 129 ? ? ? 
PRD_002532 H43  H43  H 0 1 N N N 15.538 13.301 68.437 1.532   -1.389 3.097  28J 5  H24  polymer 1 1 130 ? ? ? 
PRD_002532 H44  H44  H 0 1 N N N 17.232 12.736 68.241 3.292   -1.227 2.880  28J 5  H25  polymer 1 1 131 ? ? ? 
PRD_002532 H45  H45  H 0 1 N N N 16.384 15.083 69.779 3.483   1.565  1.992  28J 5  H26  polymer 1 1 132 ? ? ? 
PRD_002532 H46  H46  H 0 1 N N N 17.139 14.781 71.380 4.199   0.234  1.051  28J 5  H27  polymer 1 1 133 ? ? ? 
PRD_002532 H47  H47  H 0 1 N N N 18.797 15.652 69.755 3.912   2.180  -0.407 28J 5  H28  polymer 1 1 134 ? ? ? 
PRD_002532 H48  H48  H 0 1 N N N 19.201 13.974 70.255 2.767   0.909  -0.901 28J 5  H29  polymer 1 1 135 ? ? ? 
PRD_002532 H49  H49  H 0 1 N N N 18.446 14.277 68.654 2.195   2.304  0.046  28J 5  H30  polymer 1 1 136 ? ? ? 
PRD_002532 H50  H50  H 0 1 N N N 16.561 10.731 72.132 -0.539  -0.295 0.533  ILE 6  H    polymer 1 1 137 ? ? ? 
PRD_002532 H51  H51  H 0 1 N N N 14.663 8.846  70.785 -1.617  -3.016 0.755  ILE 6  HA   polymer 1 1 138 ? ? ? 
PRD_002532 H52  H52  H 0 1 N N N 16.411 7.250  70.501 -2.938  -2.342 2.802  ILE 6  HB   polymer 1 1 139 ? ? ? 
PRD_002532 H53  H53  H 0 0 N N N 18.281 9.132  72.002 -1.945  -0.418 4.123  ILE 6  HG12 polymer 1 1 140 ? ? ? 
PRD_002532 H54  H54  H 0 0 N N N 17.559 7.627  72.666 -1.015  0.019  2.669  ILE 6  HG13 polymer 1 1 141 ? ? ? 
PRD_002532 H55  H55  H 0 0 N N N 18.018 8.470  69.052 0.106   -2.331 2.998  ILE 6  HG21 polymer 1 1 142 ? ? ? 
PRD_002532 H56  H56  H 0 0 N N N 16.324 9.010  68.798 -0.994  -2.588 4.373  ILE 6  HG22 polymer 1 1 143 ? ? ? 
PRD_002532 H57  H57  H 0 0 N N N 17.455 10.024 69.757 -0.955  -3.759 3.034  ILE 6  HG23 polymer 1 1 144 ? ? ? 
PRD_002532 H58  H58  H 0 0 N N N 19.885 7.266  71.947 -3.222  1.265  2.952  ILE 6  HD11 polymer 1 1 145 ? ? ? 
PRD_002532 H59  H59  H 0 0 N N N 18.742 6.302  70.951 -3.033  0.413  1.401  ILE 6  HD12 polymer 1 1 146 ? ? ? 
PRD_002532 H60  H60  H 0 0 N N N 19.464 7.807  70.287 -4.046  -0.289 2.684  ILE 6  HD13 polymer 1 1 147 ? ? ? 
PRD_002532 H61  H61  H 0 1 N N N 14.223 6.850  71.826 -4.295  -2.492 1.233  SER 7  H    polymer 1 1 148 ? ? ? 
PRD_002532 H62  H62  H 0 1 N N N 14.712 6.800  74.769 -5.092  -0.227 -0.429 SER 7  HA   polymer 1 1 149 ? ? ? 
PRD_002532 H63  H63  H 0 1 N N N 12.447 6.358  75.283 -6.142  -1.599 -2.162 SER 7  HB2  polymer 1 1 150 ? ? ? 
PRD_002532 H64  H64  H 0 1 N N N 12.401 7.741  74.138 -4.412  -2.005 -2.068 SER 7  HB3  polymer 1 1 151 ? ? ? 
PRD_002532 H65  H65  H 0 1 N N N 10.894 6.076  73.595 -5.785  -3.959 -2.071 SER 7  HG   polymer 1 1 152 ? ? ? 
PRD_002532 H66  H66  H 0 1 N N N 14.280 5.152  71.728 -7.725  -0.623 -0.847 DTH 8  H    polymer 1 1 153 ? ? ? 
PRD_002532 H67  H67  H 0 1 N N N 14.630 2.539  73.139 -8.721  -1.576 1.786  DTH 8  HA   polymer 1 1 154 ? ? ? 
PRD_002532 H68  H68  H 0 1 N N N 15.708 1.658  71.146 -10.151 -2.977 0.737  DTH 8  HB   polymer 1 1 155 ? ? ? 
PRD_002532 H69  H69  H 0 0 N N N 17.777 2.999  71.173 -8.292  -3.337 -0.821 DTH 8  HG21 polymer 1 1 156 ? ? ? 
PRD_002532 H70  H70  H 0 0 N N N 16.895 4.332  71.993 -9.828  -3.378 -1.719 DTH 8  HG22 polymer 1 1 157 ? ? ? 
PRD_002532 H71  H71  H 0 0 N N N 17.114 2.755  72.825 -8.795  -1.930 -1.789 DTH 8  HG23 polymer 1 1 158 ? ? ? 
PRD_002532 H72  H72  H 0 1 N N N 12.141 4.117  72.351 -7.941  1.193  1.414  ALA 9  H    polymer 1 1 159 ? ? ? 
PRD_002532 H73  H73  H 0 1 N N N 10.478 1.921  71.731 -9.495  2.952  2.341  ALA 9  HA   polymer 1 1 160 ? ? ? 
PRD_002532 H74  H74  H 0 1 N N N 8.733  3.596  71.282 -9.336  3.042  -0.709 ALA 9  HB1  polymer 1 1 161 ? ? ? 
PRD_002532 H75  H75  H 0 1 N N N 9.656  3.966  72.778 -9.727  4.417  0.351  ALA 9  HB2  polymer 1 1 162 ? ? ? 
PRD_002532 H76  H76  H 0 1 N N N 9.982  4.887  71.271 -8.108  3.682  0.408  ALA 9  HB3  polymer 1 1 163 ? ? ? 
PRD_002532 H77  H77  H 0 1 N N N 11.680 4.498  69.558 -11.467 3.824  -0.099 LYS 10 H    polymer 1 1 164 ? ? ? 
PRD_002532 H78  H78  H 0 1 N N N 10.885 2.822  67.224 -13.748 2.637  1.180  LYS 10 HA   polymer 1 1 165 ? ? ? 
PRD_002532 H79  H79  H 0 1 N N N 11.800 5.720  67.260 -13.465 3.675  -1.678 LYS 10 HB2  polymer 1 1 166 ? ? ? 
PRD_002532 H80  H80  H 0 1 N N N 11.091 4.805  65.886 -15.012 3.267  -0.897 LYS 10 HB3  polymer 1 1 167 ? ? ? 
PRD_002532 H81  H81  H 0 1 N N N 9.737  5.884  68.369 -14.562 4.944  0.872  LYS 10 HG2  polymer 1 1 168 ? ? ? 
PRD_002532 H82  H82  H 0 1 N N N 9.386  6.227  66.641 -13.015 5.353  0.092  LYS 10 HG3  polymer 1 1 169 ? ? ? 
PRD_002532 H83  H83  H 0 1 N N N 8.119  4.333  66.378 -14.231 6.037  -1.959 LYS 10 HD2  polymer 1 1 170 ? ? ? 
PRD_002532 H84  H84  H 0 1 N N N 9.042  3.404  67.607 -15.777 5.628  -1.178 LYS 10 HD3  polymer 1 1 171 ? ? ? 
PRD_002532 H85  H85  H 0 1 N N N 8.009  4.701  69.406 -15.327 7.306  0.591  LYS 10 HE2  polymer 1 1 172 ? ? ? 
PRD_002532 H86  H86  H 0 1 N N N 7.141  5.716  68.204 -13.781 7.714  -0.189 LYS 10 HE3  polymer 1 1 173 ? ? ? 
PRD_002532 H87  H87  H 0 1 N N N 5.744  4.008  69.114 -15.522 9.215  -0.825 LYS 10 HZ1  polymer 1 1 174 ? ? ? 
PRD_002532 H88  H88  H 0 1 N N N 5.964  3.750  67.517 -15.006 8.355  -2.132 LYS 10 HZ2  polymer 1 1 175 ? ? ? 
PRD_002532 H89  H89  H 0 1 N N N 6.753  2.827  68.609 -16.438 7.977  -1.410 LYS 10 HZ3  polymer 1 1 176 ? ? ? 
PRD_002532 H90  H90  H 0 1 N N N 13.630 4.685  68.554 -13.669 0.300  1.392  ILE 11 H    polymer 1 1 177 ? ? ? 
PRD_002532 H91  H91  H 0 1 N N N 15.455 3.259  66.675 -14.364 -1.720 0.129  ILE 11 HA   polymer 1 1 178 ? ? ? 
PRD_002532 H92  H92  H 0 1 N N N 15.807 5.776  68.377 -12.710 -0.379 -2.062 ILE 11 HB   polymer 1 1 179 ? ? ? 
PRD_002532 H93  H93  H 0 0 N N N 15.856 5.379  65.352 -15.710 -0.898 -1.905 ILE 11 HG12 polymer 1 1 180 ? ? ? 
PRD_002532 H94  H94  H 0 0 N N N 14.412 5.907  66.280 -14.951 0.669  -1.533 ILE 11 HG13 polymer 1 1 181 ? ? ? 
PRD_002532 H95  H95  H 0 0 N N N 18.047 5.954  67.312 -13.652 -2.227 -3.476 ILE 11 HG21 polymer 1 1 182 ? ? ? 
PRD_002532 H96  H96  H 0 0 N N N 17.906 4.469  68.313 -12.569 -2.821 -2.194 ILE 11 HG22 polymer 1 1 183 ? ? ? 
PRD_002532 H97  H97  H 0 0 N N N 17.795 4.360  66.523 -14.333 -2.962 -2.004 ILE 11 HG23 polymer 1 1 184 ? ? ? 
PRD_002532 H98  H98  H 0 0 N N N 15.551 7.803  65.237 -15.754 0.603  -3.878 ILE 11 HD11 polymer 1 1 185 ? ? ? 
PRD_002532 H99  H99  H 0 0 N N N 15.623 7.906  67.029 -13.980 0.739  -3.813 ILE 11 HD12 polymer 1 1 186 ? ? ? 
PRD_002532 H100 H100 H 0 0 N N N 17.068 7.378  66.101 -14.740 -0.827 -4.185 ILE 11 HD13 polymer 1 1 187 ? ? ? 
# 
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_002532 N1  C1   SING N N 1   
PRD_002532 N1  C10  SING N N 2   
PRD_002532 N1  H1   SING N N 3   
PRD_002532 C1  C2   SING N N 4   
PRD_002532 C1  C3   SING N N 5   
PRD_002532 C1  H2   SING N N 6   
PRD_002532 C2  O1   DOUB N N 7   
PRD_002532 C3  C4   SING N N 8   
PRD_002532 C3  H3   SING N N 9   
PRD_002532 C3  H4   SING N N 10  
PRD_002532 C4  C5   DOUB Y N 11  
PRD_002532 C4  C6   SING Y N 12  
PRD_002532 C5  C7   SING Y N 13  
PRD_002532 C5  H5   SING N N 14  
PRD_002532 C6  C8   DOUB Y N 15  
PRD_002532 C6  H6   SING N N 16  
PRD_002532 C7  C9   DOUB Y N 17  
PRD_002532 C7  H7   SING N N 18  
PRD_002532 C8  C9   SING Y N 19  
PRD_002532 C8  H8   SING N N 20  
PRD_002532 C9  H9   SING N N 21  
PRD_002532 C10 H10  SING N N 22  
PRD_002532 C10 H11  SING N N 23  
PRD_002532 C10 H12  SING N N 24  
PRD_002532 N2  C11  SING N N 25  
PRD_002532 N2  H13  SING N N 26  
PRD_002532 C11 C12  SING N N 27  
PRD_002532 C11 C13  SING N N 28  
PRD_002532 C11 H14  SING N N 29  
PRD_002532 C12 O2   DOUB N N 30  
PRD_002532 C13 C14  SING N N 31  
PRD_002532 C13 C15  SING N N 32  
PRD_002532 C13 H15  SING N N 33  
PRD_002532 C14 C16  SING N N 34  
PRD_002532 C14 H16  SING N N 35  
PRD_002532 C14 H17  SING N N 36  
PRD_002532 C15 H18  SING N N 37  
PRD_002532 C15 H19  SING N N 38  
PRD_002532 C15 H20  SING N N 39  
PRD_002532 C16 H21  SING N N 40  
PRD_002532 C16 H22  SING N N 41  
PRD_002532 C16 H23  SING N N 42  
PRD_002532 N3  C17  SING N N 43  
PRD_002532 N3  H24  SING N N 44  
PRD_002532 C17 C18  SING N N 45  
PRD_002532 C17 C19  SING N N 46  
PRD_002532 C17 H25  SING N N 47  
PRD_002532 C18 O3   DOUB N N 48  
PRD_002532 C19 O4   SING N N 49  
PRD_002532 C19 H26  SING N N 50  
PRD_002532 C19 H27  SING N N 51  
PRD_002532 O4  H28  SING N N 52  
PRD_002532 C23 C24  SING N N 53  
PRD_002532 C23 C22  SING N N 54  
PRD_002532 N5  C24  SING N N 55  
PRD_002532 C24 O5   DOUB N N 56  
PRD_002532 C22 C21  SING N N 57  
PRD_002532 C25 C21  SING N N 58  
PRD_002532 C25 O6   DOUB N N 59  
PRD_002532 C21 N4   SING N N 60  
PRD_002532 C20 N4   SING N N 61  
PRD_002532 C20 H29  SING N N 62  
PRD_002532 C20 H30  SING N N 63  
PRD_002532 C20 H31  SING N N 64  
PRD_002532 C21 H32  SING N N 65  
PRD_002532 C22 H33  SING N N 66  
PRD_002532 C22 H34  SING N N 67  
PRD_002532 C23 H35  SING N N 68  
PRD_002532 C23 H36  SING N N 69  
PRD_002532 N5  H37  SING N N 70  
PRD_002532 N5  H38  SING N N 71  
PRD_002532 C28 C27  SING N N 72  
PRD_002532 C27 C29  SING N N 73  
PRD_002532 C27 C26  SING N N 74  
PRD_002532 C29 C30  SING N N 75  
PRD_002532 C26 N6   SING N N 76  
PRD_002532 C26 C31  SING N N 77  
PRD_002532 C31 O7   DOUB N N 78  
PRD_002532 N6  H39  SING N N 79  
PRD_002532 C26 H40  SING N N 80  
PRD_002532 C27 H41  SING N N 81  
PRD_002532 C28 H42  SING N N 82  
PRD_002532 C28 H43  SING N N 83  
PRD_002532 C28 H44  SING N N 84  
PRD_002532 C29 H45  SING N N 85  
PRD_002532 C29 H46  SING N N 86  
PRD_002532 C30 H47  SING N N 87  
PRD_002532 C30 H48  SING N N 88  
PRD_002532 C30 H49  SING N N 89  
PRD_002532 N7  C32  SING N N 90  
PRD_002532 N7  H50  SING N N 91  
PRD_002532 C32 C33  SING N N 92  
PRD_002532 C32 C34  SING N N 93  
PRD_002532 C32 H51  SING N N 94  
PRD_002532 C33 O8   DOUB N N 95  
PRD_002532 C34 C35  SING N N 96  
PRD_002532 C34 C36  SING N N 97  
PRD_002532 C34 H52  SING N N 98  
PRD_002532 C35 C37  SING N N 99  
PRD_002532 C35 H53  SING N N 100 
PRD_002532 C35 H54  SING N N 101 
PRD_002532 C36 H55  SING N N 102 
PRD_002532 C36 H56  SING N N 103 
PRD_002532 C36 H57  SING N N 104 
PRD_002532 C37 H58  SING N N 105 
PRD_002532 C37 H59  SING N N 106 
PRD_002532 C37 H60  SING N N 107 
PRD_002532 N8  C38  SING N N 108 
PRD_002532 N8  H61  SING N N 109 
PRD_002532 C38 C39  SING N N 110 
PRD_002532 C38 C40  SING N N 111 
PRD_002532 C38 H62  SING N N 112 
PRD_002532 C39 O9   DOUB N N 113 
PRD_002532 C40 O10  SING N N 114 
PRD_002532 C40 H63  SING N N 115 
PRD_002532 C40 H64  SING N N 116 
PRD_002532 O10 H65  SING N N 117 
PRD_002532 N9  C41  SING N N 118 
PRD_002532 N9  H66  SING N N 119 
PRD_002532 C41 C42  SING N N 120 
PRD_002532 C41 C44  SING N N 121 
PRD_002532 C41 H67  SING N N 122 
PRD_002532 C42 C43  SING N N 123 
PRD_002532 C42 O11  SING N N 124 
PRD_002532 C42 H68  SING N N 125 
PRD_002532 C43 H69  SING N N 126 
PRD_002532 C43 H70  SING N N 127 
PRD_002532 C43 H71  SING N N 128 
PRD_002532 C44 O12  DOUB N N 129 
PRD_002532 N10 C45  SING N N 130 
PRD_002532 N10 H72  SING N N 131 
PRD_002532 C45 C46  SING N N 132 
PRD_002532 C45 C47  SING N N 133 
PRD_002532 C45 H73  SING N N 134 
PRD_002532 C46 O13  DOUB N N 135 
PRD_002532 C47 H74  SING N N 136 
PRD_002532 C47 H75  SING N N 137 
PRD_002532 C47 H76  SING N N 138 
PRD_002532 N11 C48  SING N N 139 
PRD_002532 N11 H77  SING N N 140 
PRD_002532 C48 C49  SING N N 141 
PRD_002532 C48 C50  SING N N 142 
PRD_002532 C48 H78  SING N N 143 
PRD_002532 C49 O14  DOUB N N 144 
PRD_002532 C50 C51  SING N N 145 
PRD_002532 C50 H79  SING N N 146 
PRD_002532 C50 H80  SING N N 147 
PRD_002532 C51 C52  SING N N 148 
PRD_002532 C51 H81  SING N N 149 
PRD_002532 C51 H82  SING N N 150 
PRD_002532 C52 C53  SING N N 151 
PRD_002532 C52 H83  SING N N 152 
PRD_002532 C52 H84  SING N N 153 
PRD_002532 C53 N12  SING N N 154 
PRD_002532 C53 H85  SING N N 155 
PRD_002532 C53 H86  SING N N 156 
PRD_002532 N12 H87  SING N N 157 
PRD_002532 N12 H88  SING N N 158 
PRD_002532 N12 H89  SING N N 159 
PRD_002532 N13 C54  SING N N 160 
PRD_002532 N13 H90  SING N N 161 
PRD_002532 C54 C55  SING N N 162 
PRD_002532 C54 C56  SING N N 163 
PRD_002532 C54 H91  SING N N 164 
PRD_002532 C55 O15  DOUB N N 165 
PRD_002532 C56 C57  SING N N 166 
PRD_002532 C56 C58  SING N N 167 
PRD_002532 C56 H92  SING N N 168 
PRD_002532 C57 C59  SING N N 169 
PRD_002532 C57 H93  SING N N 170 
PRD_002532 C57 H94  SING N N 171 
PRD_002532 C58 H95  SING N N 172 
PRD_002532 C58 H96  SING N N 173 
PRD_002532 C58 H97  SING N N 174 
PRD_002532 C59 H98  SING N N 175 
PRD_002532 C59 H99  SING N N 176 
PRD_002532 C59 H100 SING N N 177 
PRD_002532 C2  N2   SING N N 178 
PRD_002532 C12 N3   SING N N 179 
PRD_002532 C18 N4   SING N N 180 
PRD_002532 C25 N6   SING N N 181 
PRD_002532 C31 N7   SING N N 182 
PRD_002532 C33 N8   SING N N 183 
PRD_002532 C39 N9   SING N N 184 
PRD_002532 C44 N10  SING N N 185 
PRD_002532 O11 C55  SING N N 186 
PRD_002532 C46 N11  SING N N 187 
PRD_002532 C49 N13  SING N N 188 
# 
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_002532 SMILES           ACDLabs              12.01 "CC(CC)C(NC(=O)C(Cc1ccccc1)NC)C(=O)NC(CO)C(=O)N(C)C(CCC(N)=O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC1C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(C)CC)C(=O)OC1C"                                                                                                                                                                                                                                                                                                                                                                     
PRD_002532 InChI            InChI                1.06  "InChI=1S/C59H99N13O15/c1-13-31(5)44(67-51(78)39(62-11)28-37-22-18-17-19-23-37)55(82)66-41(30-74)58(85)72(12)42(25-26-43(61)75)53(80)68-46(33(7)15-3)56(83)69-45(32(6)14-2)54(81)65-40(29-73)52(79)71-48-36(10)87-59(86)47(34(8)16-4)70-50(77)38(24-20-21-27-60)64-49(76)35(9)63-57(48)84/h17-19,22-23,31-36,38-42,44-48,62,73-74H,13-16,20-21,24-30,60H2,1-12H3,(H2,61,75)(H,63,84)(H,64,76)(H,65,81)(H,66,82)(H,67,78)(H,68,80)(H,69,83)(H,70,77)(H,71,79)/p+1/t31-,32-,33-,34-,35-,36-,38-,39+,40-,41-,42+,44-,45-,46+,47-,48+/m0/s1" 
PRD_002532 InChIKey         InChI                1.06  RXSWBXSVYXHEMV-YZKTUBMOSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_002532 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]2[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC2=O)[C@@H](C)CC"                                                                                                                                                                                                                                                                                            
PRD_002532 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](Cc1ccccc1)NC)C(=O)N[CH](CO)C(=O)N(C)[CH](CCC(N)=O)C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CO)C(=O)N[CH]2[CH](C)OC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)NC2=O)[CH](C)CC"                                                                                                                                                                                                                                                                                                                     
PRD_002532 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC)C"                                                                                                                                                                                                                                                                                             
PRD_002532 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)N(C)C(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(Cc2ccccc2)NC)C"                                                                                                                                                                                                                                                                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_002532 "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-D-phenylalanyl-L-isoleucyl-L-seryl-N~2~-methyl-D-glutaminyl-D-alloisoleucyl-L-isoleucyl-N-{(3S,6S,9S,12R,13S)-6-(4-azaniumylbutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl}-L-serinamide"                                                                                                                                                                                                                                               
PRD_002532 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{S},6~{S},9~{S},12~{R},13~{S})-12-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{R},3~{S})-2-[[(2~{R})-5-azanyl-2-[methyl-[(2~{S})-2-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[(2~{S})-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetrakis(oxidanylidene)-1-oxa-4,7,10-triazacyclotridec-6-yl]butylazanium" 
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