data_PRDCC_002429
# 
_chem_comp.id                                    PRD_002429 
_chem_comp.name                                  "cihanmycin G" 
_chem_comp.formula                               "C74 H87 N11 O22" 
_chem_comp.formula_weight                        1482.543 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002429 N1  N1  N 0 1 N N N -9.511  8.736  21.978 -2.060  2.859  -1.829 THR   1  N    polymer     1 1 Y Y N 1   
PRD_002429 C1  C1  C 0 1 N N S -9.848  9.964  22.678 -2.004  4.200  -2.416 THR   1  CA   polymer     1 1 Y N N 2   
PRD_002429 C2  C2  C 0 1 N N N -8.756  11.030 22.568 -0.864  4.963  -1.804 THR   1  C    polymer     1 1 Y N Y 3   
PRD_002429 O1  O1  O 0 1 N N N -9.056  12.217 22.472 -0.865  5.193  -0.614 THR   1  O    polymer     1 1 Y N Y 4   
PRD_002429 C3  C3  C 0 1 N N R -10.267 9.717  24.133 -3.322  4.923  -2.153 THR   1  CB   polymer     1 1 N N N 5   
PRD_002429 O2  O2  O 0 1 N N N -9.237  8.869  24.734 -4.121  4.177  -1.202 THR   1  OG1  polymer     1 1 N N N 6   
PRD_002429 C4  C4  C 0 1 N N N -11.600 9.015  24.262 -4.094  5.061  -3.467 THR   1  CG2  polymer     1 1 N N N 7   
PRD_002429 N2  N2  N 0 1 N N N -7.489  10.601 22.555 0.168   5.397  -2.575 D4P   2  N    polymer     1 1 Y Y N 8   
PRD_002429 C5  C5  C 0 1 N N S -6.404  11.568 22.504 1.274   6.067  -1.851 D4P   2  CA   polymer     1 1 Y N N 9   
PRD_002429 C6  C6  C 0 1 N N N -5.962  11.966 21.067 2.567   5.412  -2.255 D4P   2  C    polymer     1 1 Y N Y 10  
PRD_002429 O3  O3  O 0 1 N N N -5.051  12.773 20.896 3.050   5.654  -3.341 D4P   2  O    polymer     1 1 Y N Y 11  
PRD_002429 C7  C7  C 0 1 Y N N -5.182  11.113 23.288 1.072   5.918  -0.365 D4P   2  C1   polymer     1 1 N N N 12  
PRD_002429 C8  C8  C 0 1 Y N N -4.354  10.118 22.785 1.113   4.663  0.215  D4P   2  C2   polymer     1 1 N N N 13  
PRD_002429 C9  C9  C 0 1 Y N N -3.183  9.767  23.433 0.927   4.524  1.577  D4P   2  C3   polymer     1 1 N N N 14  
PRD_002429 C10 C10 C 0 1 Y N N -2.823  10.412 24.607 0.701   5.645  2.362  D4P   2  C4   polymer     1 1 N N N 15  
PRD_002429 O4  O4  O 0 1 N N N -1.650  10.088 25.226 0.518   5.511  3.702  D4P   2  O4   polymer     1 1 N N N 16  
PRD_002429 C11 C11 C 0 1 Y N N -3.642  11.406 25.124 0.661   6.903  1.778  D4P   2  C5   polymer     1 1 N N N 17  
PRD_002429 C12 C12 C 0 1 Y N N -4.811  11.747 24.466 0.852   7.037  0.417  D4P   2  C6   polymer     1 1 N N N 18  
PRD_002429 N3  N3  N 0 1 N N N -6.656  11.426 20.059 3.199   4.554  -1.414 GLU   3  N    polymer     1 1 Y Y N 19  
PRD_002429 C13 C13 C 0 1 N N S -6.721  12.087 18.766 4.424   3.917  -1.938 GLU   3  CA   polymer     1 1 Y N N 20  
PRD_002429 C14 C14 C 0 1 N N N -8.123  12.628 18.459 4.941   2.936  -0.927 GLU   3  C    polymer     1 1 Y N Y 21  
PRD_002429 O5  O5  O 0 1 N N N -8.426  12.949 17.311 5.197   3.308  0.199  GLU   3  O    polymer     1 1 Y N Y 22  
PRD_002429 C15 C15 C 0 1 N N N -6.266  11.155 17.635 5.484   4.988  -2.200 GLU   3  CB   polymer     1 1 N N N 23  
PRD_002429 C16 C16 C 0 1 N N N -4.907  10.471 17.871 6.688   4.353  -2.900 GLU   3  CG   polymer     1 1 N N N 24  
PRD_002429 C17 C17 C 0 1 N N N -3.719  11.424 17.971 7.781   5.380  -3.049 GLU   3  CD   polymer     1 1 N N N 25  
PRD_002429 O6  O6  O 0 1 N N N -3.704  12.412 17.185 7.615   6.504  -2.638 GLU   3  OE1  polymer     1 1 N N N 26  
PRD_002429 O7  O7  O 0 1 N N N -2.823  11.199 18.819 8.940   5.045  -3.638 GLU   3  OE2  polymer     1 1 N N N 27  
PRD_002429 N4  N4  N 0 1 N N N -8.980  12.712 19.484 5.125   1.629  -1.266 GLY   4  N    polymer     1 1 Y Y N 28  
PRD_002429 C18 C18 C 0 1 N N N -10.210 13.470 19.383 5.549   0.756  -0.152 GLY   4  CA   polymer     1 1 Y N N 29  
PRD_002429 C19 C19 C 0 1 N N N -11.456 12.682 19.021 5.698   -0.657 -0.635 GLY   4  C    polymer     1 1 Y N Y 30  
PRD_002429 O8  O8  O 0 1 N N N -12.437 13.252 18.550 6.276   -0.882 -1.678 GLY   4  O    polymer     1 1 Y N Y 31  
PRD_002429 N5  N5  N 0 1 N N N -11.431 11.369 19.265 5.187   -1.686 0.092  BB8   5  N    polymer     1 1 Y Y N 32  
PRD_002429 C20 C20 C 0 1 N N S -12.558 10.502 18.955 5.459   -3.041 -0.422 BB8   5  CA   polymer     1 1 Y N N 33  
PRD_002429 C21 C21 C 0 1 N N N -13.006 9.763  20.217 4.206   -3.872 -0.386 BB8   5  C    polymer     1 1 Y N Y 34  
PRD_002429 C22 C22 C 0 1 N N S -12.130 9.404  17.951 6.533   -3.705 0.441  BB8   5  CB   polymer     1 1 N N N 35  
PRD_002429 O9  O9  O 0 1 N N N -13.210 8.504  17.722 6.813   -5.011 -0.067 BB8   5  OB   polymer     1 1 N N N 36  
PRD_002429 C23 C23 C 0 1 Y N N -11.614 10.014 16.664 7.789   -2.874 0.409  BB8   5  CG   polymer     1 1 N N N 37  
PRD_002429 C24 C24 C 0 1 Y N N -12.488 10.605 15.759 8.081   -2.021 1.458  BB8   5  CD1  polymer     1 1 N N N 38  
PRD_002429 C25 C25 C 0 1 Y N N -12.007 11.237 14.624 9.233   -1.258 1.428  BB8   5  CE1  polymer     1 1 N N N 39  
PRD_002429 C26 C26 C 0 1 Y N N -10.648 11.286 14.378 10.094  -1.348 0.350  BB8   5  CZ   polymer     1 1 N N N 40  
PRD_002429 C27 C27 C 0 1 Y N N -9.771  10.702 15.269 9.803   -2.201 -0.698 BB8   5  CE2  polymer     1 1 N N N 41  
PRD_002429 C28 C28 C 0 1 Y N N -10.249 10.070 16.405 8.653   -2.967 -0.666 BB8   5  CD2  polymer     1 1 N N N 42  
PRD_002429 O10 O10 O 0 1 N Y N -12.175 9.305  20.982 3.220   -3.509 -0.993 BB8   5  O    polymer     1 1 Y N Y 43  
PRD_002429 N6  N6  N 0 1 N N N -14.321 9.609  20.440 4.178   -5.018 0.319  PRO   6  N    polymer     1 1 Y Y N 44  
PRD_002429 C29 C29 C 0 1 N N S -14.808 8.634  21.420 3.115   -6.028 0.275  PRO   6  CA   polymer     1 1 Y N N 45  
PRD_002429 C30 C30 C 0 1 N N N -14.324 7.232  21.055 1.774   -5.405 0.043  PRO   6  C    polymer     1 1 Y N Y 46  
PRD_002429 O11 O11 O 0 1 N N N -13.898 6.972  19.930 1.702   -4.319 -0.491 PRO   6  O    polymer     1 1 Y N Y 47  
PRD_002429 C31 C31 C 0 1 N N N -16.341 8.780  21.333 3.156   -6.794 1.611  PRO   6  CB   polymer     1 1 N N N 48  
PRD_002429 C32 C32 C 0 1 N N N -16.570 9.315  19.934 4.599   -6.599 2.117  PRO   6  CG   polymer     1 1 N N N 49  
PRD_002429 C33 C33 C 0 1 N N N -15.428 10.296 19.761 5.201   -5.458 1.283  PRO   6  CD   polymer     1 1 N N N 50  
PRD_002429 C34 C34 C 0 1 N N S -15.124 4.052  22.209 -0.235  -4.968 -1.591 KJW   7  CB   polymer     1 1 N N N 51  
PRD_002429 C35 C35 C 0 1 N N R -13.928 4.964  21.879 -0.598  -5.717 -0.307 KJW   7  CA   polymer     1 1 Y N N 52  
PRD_002429 C36 C36 C 0 1 N N N -16.259 4.110  21.182 0.936   -5.673 -2.279 KJW   7  CG   polymer     1 1 N N N 53  
PRD_002429 C37 C37 C 0 1 N N N -15.747 3.927  19.754 0.534   -7.108 -2.628 KJW   7  CD2  polymer     1 1 N N N 54  
PRD_002429 C38 C38 C 0 1 N N N -17.330 3.071  21.491 1.304   -4.921 -3.559 KJW   7  CD1  polymer     1 1 N N N 55  
PRD_002429 O12 O12 O 0 1 N N N -15.623 4.440  23.488 0.139   -3.627 -1.270 KJW   7  OE   polymer     1 1 N N N 56  
PRD_002429 C39 C39 C 0 1 N N N -12.686 4.620  22.694 -1.518  -4.862 0.516  KJW   7  C    polymer     1 1 Y N Y 57  
PRD_002429 O13 O13 O 0 1 N N N -11.877 3.808  22.272 -1.255  -4.606 1.672  KJW   7  O    polymer     1 1 Y N Y 58  
PRD_002429 N7  N7  N 0 1 N N N -14.335 6.345  22.053 0.635   -6.043 0.425  KJW   7  N    polymer     1 1 Y Y N 59  
PRD_002429 N8  N8  N 0 1 N N N -12.536 5.256  23.853 -2.658  -4.379 -0.063 GLY   8  N    polymer     1 1 Y Y N 60  
PRD_002429 C40 C40 C 0 1 N N N -11.310 5.178  24.618 -3.510  -3.526 0.795  GLY   8  CA   polymer     1 1 Y N N 61  
PRD_002429 C41 C41 C 0 1 N N N -10.017 5.433  23.857 -4.264  -2.569 -0.088 GLY   8  C    polymer     1 1 Y N Y 62  
PRD_002429 O14 O14 O 0 1 N N N -10.016 6.037  22.786 -3.769  -2.197 -1.131 GLY   8  O    polymer     1 1 Y N Y 63  
PRD_002429 C42 C42 C 0 1 N N N -7.179  6.678  23.932 -6.084  0.140  -0.360 A1D5P 9  C    polymer     1 1 Y N Y 64  
PRD_002429 N9  N9  N 0 1 N N N -8.894  4.970  24.416 -5.494  -2.116 0.271  A1D5P 9  N    polymer     1 1 Y Y N 65  
PRD_002429 O15 O15 O 0 1 N N N -6.770  7.300  22.958 -6.112  0.458  0.810  A1D5P 9  O    polymer     1 1 Y N Y 66  
PRD_002429 C43 C43 C 0 1 N N R -7.602  5.217  23.799 -6.216  -1.313 -0.734 A1D5P 9  CA   polymer     1 1 Y N N 67  
PRD_002429 C44 C44 C 0 1 N N S -6.508  4.349  24.452 -5.606  -1.547 -2.118 A1D5P 9  CB   polymer     1 1 N N N 68  
PRD_002429 O16 O16 O 0 1 N N N -7.032  3.027  24.530 -4.230  -1.161 -2.103 A1D5P 9  OB   polymer     1 1 N N N 69  
PRD_002429 C45 C45 C 0 1 Y N N -5.218  4.376  23.663 -5.714  -3.008 -2.473 A1D5P 9  CG   polymer     1 1 N N N 70  
PRD_002429 O17 O17 O 0 1 N N N -1.576  4.107  21.673 -6.008  -7.006 -3.446 A1D5P 9  OH   polymer     1 1 N N N 71  
PRD_002429 C46 C46 C 0 1 Y N N -2.779  4.259  22.308 -5.911  -5.689 -3.125 A1D5P 9  CZ   polymer     1 1 N N N 72  
PRD_002429 C47 C47 C 0 1 Y N N -4.130  5.124  24.093 -6.957  -3.582 -2.661 A1D5P 9  CD1  polymer     1 1 N N N 73  
PRD_002429 C48 C48 C 0 1 Y N N -5.065  3.575  22.541 -4.569  -3.769 -2.616 A1D5P 9  CD2  polymer     1 1 N N N 74  
PRD_002429 C49 C49 C 0 1 Y N N -2.916  5.070  23.426 -7.058  -4.921 -2.987 A1D5P 9  CE1  polymer     1 1 N N N 75  
PRD_002429 C50 C50 C 0 1 Y N N -3.860  3.512  21.865 -4.664  -5.107 -2.948 A1D5P 9  CE2  polymer     1 1 N N N 76  
PRD_002429 N10 N10 N 0 1 N N N -7.292  7.222  25.148 -5.934  1.101  -1.306 DPN   10 N    polymer     1 1 Y Y N 77  
PRD_002429 C51 C51 C 0 1 N N R -6.980  8.625  25.367 -5.874  2.484  -0.785 DPN   10 CA   polymer     1 1 Y N N 78  
PRD_002429 C52 C52 C 0 1 N N N -8.234  9.487  25.378 -5.003  3.303  -1.698 DPN   10 C    polymer     1 1 Y N Y 79  
PRD_002429 O18 O18 O 0 1 N N N -8.310  10.592 25.850 -5.102  3.169  -2.895 DPN   10 O    polymer     1 1 Y N Y 80  
PRD_002429 C53 C53 C 0 1 N N N -6.158  8.806  26.650 -7.283  3.080  -0.747 DPN   10 CB   polymer     1 1 N N N 81  
PRD_002429 C54 C54 C 0 1 Y N N -6.872  8.330  27.888 -8.124  2.318  0.244  DPN   10 CG   polymer     1 1 N N N 82  
PRD_002429 C55 C55 C 0 1 Y N N -7.823  9.129  28.508 -8.169  2.720  1.566  DPN   10 CD1  polymer     1 1 N N N 83  
PRD_002429 C56 C56 C 0 1 Y N N -6.567  7.098  28.454 -8.856  1.220  -0.169 DPN   10 CD2  polymer     1 1 N N N 84  
PRD_002429 C57 C57 C 0 1 Y N N -8.454  8.707  29.669 -8.941  2.021  2.476  DPN   10 CE1  polymer     1 1 N N N 85  
PRD_002429 C58 C58 C 0 1 Y N N -7.199  6.677  29.615 -9.627  0.521  0.740  DPN   10 CE2  polymer     1 1 N N N 86  
PRD_002429 C59 C59 C 0 1 Y N N -8.142  7.482  30.223 -9.668  0.920  2.063  DPN   10 CZ   polymer     1 1 N N N 87  
PRD_002429 C60 C60 C 0 1 N N N -9.193  8.785  20.677 -2.114  2.711  -0.490 R8L   11 C7   non-polymer 2 2 N N N 88  
PRD_002429 C61 C61 C 0 1 N N N -8.924  7.490  20.060 -1.923  1.388  0.108  R8L   11 C8   non-polymer 2 2 N N N 89  
PRD_002429 C62 C62 C 0 1 Y N N -7.285  6.227  18.586 -1.485  -0.013 2.061  R8L   11 C10  non-polymer 2 2 N N N 90  
PRD_002429 C63 C63 C 0 1 Y N N -7.148  4.550  16.855 -1.380  -1.487 3.956  R8L   11 C13  non-polymer 2 2 N N N 91  
PRD_002429 C64 C64 C 0 1 Y N N -5.735  4.368  18.783 -0.310  -2.103 1.896  R8L   11 C15  non-polymer 2 2 N N N 92  
PRD_002429 C65 C65 C 0 1 N N R -8.776  6.452  16.555 -2.615  0.674  4.204  R8L   11 C17  non-polymer 2 2 N N N 93  
PRD_002429 C66 C66 C 0 1 N N N -11.957 4.723  17.699 0.223   2.950  5.674  R8L   11 C21  non-polymer 2 2 N N N 94  
PRD_002429 C67 C67 C 0 1 N N N -12.073 3.803  18.906 1.730   3.071  5.442  R8L   11 C22  non-polymer 2 2 N N N 95  
PRD_002429 C68 C68 C 0 1 N N N -11.501 3.595  15.042 1.307   0.106  4.585  R8L   11 C24  non-polymer 2 2 N N N 96  
PRD_002429 C69 C69 C 0 1 Y N N -7.715  5.722  17.347 -1.806  -0.304 3.391  R8L   11 C12  non-polymer 2 2 N N N 97  
PRD_002429 C70 C70 C 0 1 Y N N -6.167  3.881  17.567 -0.636  -2.386 3.211  R8L   11 C14  non-polymer 2 2 N N N 98  
PRD_002429 C71 C71 C 0 1 Y N N -6.280  5.531  19.301 -0.734  -0.926 1.315  R8L   11 C16  non-polymer 2 2 N N N 99  
PRD_002429 C72 C72 C 0 1 N N R -10.139 5.954  16.399 -1.861  1.781  4.944  R8L   11 C18  non-polymer 2 2 N N N 100 
PRD_002429 C73 C73 C 0 1 N N R -10.582 4.660  17.061 -0.338  1.821  4.807  R8L   11 C19  non-polymer 2 2 N N N 101 
PRD_002429 C74 C74 C 0 1 N N N -7.861  7.394  19.136 -1.941  1.246  1.449  R8L   11 C9   non-polymer 2 2 N N N 102 
PRD_002429 N11 N11 N 0 1 N N N -12.642 3.043  15.447 1.817   -1.108 4.874  R8L   11 N25  non-polymer 2 2 N N N 103 
PRD_002429 O19 O19 O 0 1 N N N -9.106  9.860  20.052 -2.320  3.676  0.221  R8L   11 O11  non-polymer 2 2 N N N 104 
PRD_002429 O20 O20 O 0 1 N N N -10.570 3.611  16.036 0.221   0.553  5.242  R8L   11 O20  non-polymer 2 2 N N N 105 
PRD_002429 O21 O21 O 0 1 N N N -9.190  5.833  15.312 -2.441  0.664  5.623  R8L   11 O23  non-polymer 2 2 N N N 106 
PRD_002429 O22 O22 O 0 1 N N N -11.285 4.023  13.926 1.827   0.796  3.731  R8L   11 O26  non-polymer 2 2 N N N 107 
PRD_002429 H1  H1  H 0 1 N N N -9.516  7.862  22.463 -2.063  2.077  -2.404 THR   1  H    polymer     1 1 Y Y N 108 
PRD_002429 H2  H2  H 0 1 N N N -10.732 10.384 22.177 -1.847  4.117  -3.491 THR   1  HA   polymer     1 1 Y N N 109 
PRD_002429 H3  H3  H 0 1 N N N -10.313 10.681 24.660 -3.115  5.915  -1.753 THR   1  HB   polymer     1 1 N N N 110 
PRD_002429 H4  H4  H 0 0 N N N -11.837 8.871  25.326 -3.941  4.168  -4.074 THR   1  HG21 polymer     1 1 N N N 111 
PRD_002429 H5  H5  H 0 0 N N N -12.384 9.627  23.791 -5.156  5.178  -3.253 THR   1  HG22 polymer     1 1 N N N 112 
PRD_002429 H6  H6  H 0 0 N N N -11.549 8.037  23.762 -3.734  5.935  -4.010 THR   1  HG23 polymer     1 1 N N N 113 
PRD_002429 H7  H7  H 0 1 N N N -7.289  9.621  22.580 0.180   5.277  -3.537 D4P   2  H    polymer     1 1 Y Y N 114 
PRD_002429 H8  H8  H 0 1 N N N -6.761  12.491 22.984 1.299   7.124  -2.115 D4P   2  HA   polymer     1 1 Y N N 115 
PRD_002429 H9  H9  H 0 1 N N N -4.629  9.610  21.873 1.289   3.791  -0.398 D4P   2  H1   polymer     1 1 N N N 116 
PRD_002429 H10 H10 H 0 1 N Y N -2.550  8.992  23.025 0.958   3.544  2.029  D4P   2  H3   polymer     1 1 N N N 117 
PRD_002429 H11 H11 H 0 1 N Y N -1.550  10.614 26.011 1.335   5.559  4.217  D4P   2  H4   polymer     1 1 N N N 118 
PRD_002429 H12 H12 H 0 1 N N N -3.368  11.912 26.038 0.484   7.776  2.388  D4P   2  H5   polymer     1 1 N N N 119 
PRD_002429 H13 H13 H 0 1 N N N -5.445  12.519 24.876 0.825   8.016  -0.038 D4P   2  H6   polymer     1 1 N N N 120 
PRD_002429 H14 H14 H 0 1 N N N -7.135  10.559 20.196 2.865   4.370  -0.522 GLU   3  H    polymer     1 1 Y Y N 121 
PRD_002429 H15 H15 H 0 1 N N N -6.033  12.946 18.781 4.194   3.396  -2.867 GLU   3  HA   polymer     1 1 Y N N 122 
PRD_002429 H16 H16 H 0 1 N N N -7.027  10.371 17.511 5.064   5.768  -2.836 GLU   3  HB2  polymer     1 1 N N N 123 
PRD_002429 H17 H17 H 0 1 N N N -6.195  11.747 16.711 5.803   5.424  -1.253 GLU   3  HB3  polymer     1 1 N N N 124 
PRD_002429 H18 H18 H 0 1 N N N -4.969  9.902  18.810 7.054   3.516  -2.305 GLU   3  HG2  polymer     1 1 N N N 125 
PRD_002429 H19 H19 H 0 1 N N N -4.722  9.780  17.035 6.389   3.996  -3.885 GLU   3  HG3  polymer     1 1 N N N 126 
PRD_002429 H20 H20 H 0 1 N N N -2.159  11.876 18.766 9.611   5.737  -3.711 GLU   3  HE2  polymer     1 1 N N N 127 
PRD_002429 H21 H21 H 0 1 N N N -8.766  12.240 20.339 4.988   1.298  -2.167 GLY   4  H    polymer     1 1 Y Y N 128 
PRD_002429 H22 H22 H 0 1 N N N -10.388 13.951 20.356 6.503   1.107  0.240  GLY   4  HA2  polymer     1 1 Y N N 129 
PRD_002429 H23 H23 H 0 1 N N N -10.066 14.242 18.613 4.800   0.790  0.640  GLY   4  HA3  polymer     1 1 Y N N 130 
PRD_002429 H24 H24 H 0 1 N N N -10.611 10.969 19.674 4.675   -1.538 0.902  BB8   5  H    polymer     1 1 Y Y N 131 
PRD_002429 H25 H25 H 0 1 N N N -13.397 11.079 18.539 5.817   -2.971 -1.450 BB8   5  HA   polymer     1 1 Y N N 132 
PRD_002429 H26 H26 H 0 1 N N N -11.299 8.849  18.411 6.175   -3.784 1.468  BB8   5  HB   polymer     1 1 N N N 133 
PRD_002429 H27 H27 H 0 1 N N N -13.389 8.015  18.517 7.135   -5.017 -0.979 BB8   5  HC   polymer     1 1 N N N 134 
PRD_002429 H28 H28 H 0 1 N N N -13.552 10.571 15.942 7.408   -1.951 2.300  BB8   5  HD1  polymer     1 1 N N N 135 
PRD_002429 H29 H29 H 0 1 N N N -9.555  9.616  17.097 8.427   -3.637 -1.483 BB8   5  HD2  polymer     1 1 N N N 136 
PRD_002429 H30 H30 H 0 1 N N N -12.696 11.693 13.929 9.461   -0.592 2.247  BB8   5  HE1  polymer     1 1 N N N 137 
PRD_002429 H31 H31 H 0 1 N N N -10.274 11.779 13.493 10.994  -0.752 0.327  BB8   5  HZ   polymer     1 1 N N N 138 
PRD_002429 H32 H32 H 0 1 N N N -8.708  10.738 15.080 10.475  -2.271 -1.540 BB8   5  HE2  polymer     1 1 N N N 139 
PRD_002429 H33 H33 H 0 1 N N N -14.468 8.896  22.433 3.332   -6.730 -0.537 PRO   6  HA   polymer     1 1 Y N N 140 
PRD_002429 H34 H34 H 0 1 N N N -16.836 7.807  21.467 2.443   -6.368 2.317  PRO   6  HB2  polymer     1 1 N N N 141 
PRD_002429 H35 H35 H 0 1 N N N -16.712 9.487  22.089 2.947   -7.852 1.450  PRO   6  HB3  polymer     1 1 N N N 142 
PRD_002429 H36 H36 H 0 1 N N N -16.517 8.509  19.187 4.591   -6.329 3.173  PRO   6  HG2  polymer     1 1 N N N 143 
PRD_002429 H37 H37 H 0 1 N N N -17.543 9.822  19.858 5.174   -7.514 1.970  PRO   6  HG3  polymer     1 1 N N N 144 
PRD_002429 H38 H38 H 0 1 N N N -15.654 11.259 20.242 6.082   -5.814 0.750  PRO   6  HD2  polymer     1 1 N N N 145 
PRD_002429 H39 H39 H 0 1 N N N -15.202 10.461 18.697 5.474   -4.628 1.936  PRO   6  HD3  polymer     1 1 N N N 146 
PRD_002429 H40 H40 H 0 1 N N N -14.758 3.016  22.257 -1.095  -4.956 -2.260 KJW   7  HB3  polymer     1 1 N N N 147 
PRD_002429 H41 H41 H 0 1 N N N -13.680 4.807  20.819 -1.112  -6.643 -0.568 KJW   7  HA   polymer     1 1 Y N N 148 
PRD_002429 H42 H42 H 0 1 N N N -16.723 5.105  21.249 1.795   -5.690 -1.608 KJW   7  HG   polymer     1 1 N N N 149 
PRD_002429 H43 H43 H 0 0 N N N -16.592 3.975  19.052 1.394   -7.637 -3.037 KJW   7  HD23 polymer     1 1 N N N 150 
PRD_002429 H44 H44 H 0 0 N N N -15.028 4.725  19.517 0.188   -7.617 -1.729 KJW   7  HD21 polymer     1 1 N N N 151 
PRD_002429 H45 H45 H 0 0 N N N -15.252 2.949  19.665 -0.268  -7.090 -3.366 KJW   7  HD22 polymer     1 1 N N N 152 
PRD_002429 H46 H46 H 0 0 N N N -17.692 3.211  22.520 0.475   -4.977 -4.264 KJW   7  HD12 polymer     1 1 N N N 153 
PRD_002429 H47 H47 H 0 0 N N N -18.168 3.189  20.789 1.507   -3.877 -3.321 KJW   7  HD13 polymer     1 1 N N N 154 
PRD_002429 H48 H48 H 0 0 N N N -16.903 2.063  21.387 2.191   -5.372 -4.003 KJW   7  HD11 polymer     1 1 N N N 155 
PRD_002429 H49 H49 H 0 1 N N N -14.920 4.405  24.127 0.916   -3.310 -1.750 KJW   7  HE   polymer     1 1 N N N 156 
PRD_002429 H50 H50 H 0 1 N N N -14.636 6.645  22.958 0.635   -6.686 1.151  KJW   7  H    polymer     1 1 Y Y N 157 
PRD_002429 H51 H51 H 0 1 N N N -13.294 5.805  24.206 -2.893  -4.582 -0.982 GLY   8  H    polymer     1 1 Y Y N 158 
PRD_002429 H52 H52 H 0 1 N N N -11.373 5.920  25.427 -4.214  -4.148 1.348  GLY   8  HA2  polymer     1 1 Y N N 159 
PRD_002429 H53 H53 H 0 1 N N N -11.250 4.168  25.050 -2.885  -2.968 1.493  GLY   8  HA3  polymer     1 1 Y N N 160 
PRD_002429 H54 H54 H 0 1 N N N -8.944  4.448  25.268 -5.876  -2.311 1.141  A1D5P 9  H    polymer     1 1 Y Y N 161 
PRD_002429 H55 H55 H 0 1 N N N -7.652  4.964  22.730 -7.269  -1.596 -0.743 A1D5P 9  HA   polymer     1 1 Y N N 162 
PRD_002429 H56 H56 H 0 1 N N N -6.313  4.737  25.463 -6.143  -0.953 -2.857 A1D5P 9  HB2  polymer     1 1 N N N 163 
PRD_002429 H57 H57 H 0 1 N N N -7.840  3.035  25.029 -4.085  -0.231 -1.881 A1D5P 9  HOB  polymer     1 1 N N N 164 
PRD_002429 H58 H58 H 0 1 N N N -0.930  4.675  22.077 -6.002  -7.181 -4.397 A1D5P 9  HH   polymer     1 1 N N N 165 
PRD_002429 H59 H59 H 0 1 N N N -4.231  5.758  24.961 -7.850  -2.984 -2.553 A1D5P 9  HD1  polymer     1 1 N N N 166 
PRD_002429 H60 H60 H 0 1 N N N -5.902  2.990  22.189 -3.598  -3.318 -2.469 A1D5P 9  HD2  polymer     1 1 N N N 167 
PRD_002429 H61 H61 H 0 1 N N N -2.079  5.657  23.775 -8.030  -5.372 -3.125 A1D5P 9  HE1  polymer     1 1 N N N 168 
PRD_002429 H62 H62 H 0 1 N N N -3.761  2.882  20.993 -3.770  -5.702 -3.055 A1D5P 9  HE2  polymer     1 1 N N N 169 
PRD_002429 H63 H63 H 0 1 N N N -7.595  6.657  25.916 -5.870  0.896  -2.252 DPN   10 H    polymer     1 1 Y Y N 170 
PRD_002429 H64 H64 H 0 1 N N N -6.354  8.970  24.531 -5.449  2.479  0.219  DPN   10 HA   polymer     1 1 Y N N 171 
PRD_002429 H65 H65 H 0 1 N N N -5.221  8.238  26.547 -7.227  4.127  -0.447 DPN   10 HB2  polymer     1 1 N N N 172 
PRD_002429 H66 H66 H 0 1 N N N -5.928  9.875  26.769 -7.734  3.009  -1.737 DPN   10 HB3  polymer     1 1 N N N 173 
PRD_002429 H67 H67 H 0 1 N N N -8.074  10.089 28.082 -7.601  3.580  1.889  DPN   10 HD1  polymer     1 1 N N N 174 
PRD_002429 H68 H68 H 0 1 N N N -5.831  6.462  27.985 -8.824  0.909  -1.203 DPN   10 HD2  polymer     1 1 N N N 175 
PRD_002429 H69 H69 H 0 1 N N N -9.192  9.339  30.141 -8.975  2.334  3.508  DPN   10 HE1  polymer     1 1 N N N 176 
PRD_002429 H70 H70 H 0 1 N N N -6.953  5.717  30.044 -10.199 -0.336 0.416  DPN   10 HE2  polymer     1 1 N N N 177 
PRD_002429 H71 H71 H 0 1 N N N -8.633  7.155  31.128 -10.271 0.374  2.773  DPN   10 HZ   polymer     1 1 N N N 178 
PRD_002429 H72 H72 H 0 1 N N N -9.524  6.626  20.304 -1.769  0.526  -0.524 R8L   11 H2   non-polymer 2 2 N N N 179 
PRD_002429 H73 H73 H 0 1 N N N -7.478  4.157  15.905 -1.627  -1.713 4.983  R8L   11 H3   non-polymer 2 2 N N N 180 
PRD_002429 H74 H74 H 0 1 N N N -4.969  3.841  19.333 0.270   -2.809 1.321  R8L   11 H4   non-polymer 2 2 N N N 181 
PRD_002429 H75 H75 H 0 1 N N N -8.662  7.546  16.532 -3.606  0.906  3.816  R8L   11 H5   non-polymer 2 2 N N N 182 
PRD_002429 H76 H76 H 0 1 N N N -12.708 4.425  16.953 0.033   2.730  6.724  R8L   11 H6   non-polymer 2 2 N N N 183 
PRD_002429 H77 H77 H 0 1 N N N -12.151 5.757  18.021 -0.262  3.889  5.406  R8L   11 H7   non-polymer 2 2 N N N 184 
PRD_002429 H78 H78 H 0 1 N N N -13.084 3.883  19.333 1.920   3.291  4.391  R8L   11 H8   non-polymer 2 2 N N N 185 
PRD_002429 H79 H79 H 0 1 N N N -11.888 2.764  18.594 2.130   3.875  6.060  R8L   11 H9   non-polymer 2 2 N N N 186 
PRD_002429 H80 H80 H 0 1 N N N -11.331 4.096  19.663 2.215   2.132  5.709  R8L   11 H10  non-polymer 2 2 N N N 187 
PRD_002429 H81 H81 H 0 1 N N N -5.738  2.974  17.168 -0.305  -3.311 3.659  R8L   11 H11  non-polymer 2 2 N N N 188 
PRD_002429 H82 H82 H 0 1 N N N -5.938  5.908  20.253 -0.486  -0.710 0.286  R8L   11 H12  non-polymer 2 2 N N N 189 
PRD_002429 H83 H83 H 0 1 N N N -10.926 6.714  16.283 -2.352  2.749  5.045  R8L   11 H13  non-polymer 2 2 N N N 190 
PRD_002429 H84 H84 H 0 1 N N N -9.851  4.404  17.842 -0.071  1.996  3.764  R8L   11 H14  non-polymer 2 2 N N N 191 
PRD_002429 H85 H85 H 0 1 N N N -7.434  8.330  18.808 -2.290  2.055  2.073  R8L   11 H15  non-polymer 2 2 N N N 192 
PRD_002429 H86 H86 H 0 1 N N N -13.408 2.955  14.811 2.554   -1.461 4.352  R8L   11 H16  non-polymer 2 2 N N N 193 
PRD_002429 H87 H87 H 0 1 N N N -12.733 2.716  16.388 1.447   -1.628 5.605  R8L   11 H17  non-polymer 2 2 N N N 194 
# 
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_002429 N1  C1  SING N N 1   
PRD_002429 N1  H1  SING N N 2   
PRD_002429 C1  C2  SING N N 3   
PRD_002429 C1  C3  SING N N 4   
PRD_002429 C1  H2  SING N N 5   
PRD_002429 C2  O1  DOUB N N 6   
PRD_002429 C3  O2  SING N N 7   
PRD_002429 C3  C4  SING N N 8   
PRD_002429 C3  H3  SING N N 9   
PRD_002429 C4  H4  SING N N 10  
PRD_002429 C4  H5  SING N N 11  
PRD_002429 C4  H6  SING N N 12  
PRD_002429 N2  C5  SING N N 13  
PRD_002429 N2  H7  SING N N 14  
PRD_002429 C5  C6  SING N N 15  
PRD_002429 C5  C7  SING N N 16  
PRD_002429 C5  H8  SING N N 17  
PRD_002429 C6  O3  DOUB N N 18  
PRD_002429 C7  C8  DOUB Y N 19  
PRD_002429 C7  C12 SING Y N 20  
PRD_002429 C8  C9  SING Y N 21  
PRD_002429 C8  H9  SING N N 22  
PRD_002429 C9  C10 DOUB Y N 23  
PRD_002429 C9  H10 SING N N 24  
PRD_002429 C10 O4  SING N N 25  
PRD_002429 C10 C11 SING Y N 26  
PRD_002429 O4  H11 SING N N 27  
PRD_002429 C11 C12 DOUB Y N 28  
PRD_002429 C11 H12 SING N N 29  
PRD_002429 C12 H13 SING N N 30  
PRD_002429 N3  C13 SING N N 31  
PRD_002429 N3  H14 SING N N 32  
PRD_002429 C13 C14 SING N N 33  
PRD_002429 C13 C15 SING N N 34  
PRD_002429 C13 H15 SING N N 35  
PRD_002429 C14 O5  DOUB N N 36  
PRD_002429 C15 C16 SING N N 37  
PRD_002429 C15 H16 SING N N 38  
PRD_002429 C15 H17 SING N N 39  
PRD_002429 C16 C17 SING N N 40  
PRD_002429 C16 H18 SING N N 41  
PRD_002429 C16 H19 SING N N 42  
PRD_002429 C17 O6  DOUB N N 43  
PRD_002429 C17 O7  SING N N 44  
PRD_002429 O7  H20 SING N N 45  
PRD_002429 N4  C18 SING N N 46  
PRD_002429 N4  H21 SING N N 47  
PRD_002429 C18 C19 SING N N 48  
PRD_002429 C18 H22 SING N N 49  
PRD_002429 C18 H23 SING N N 50  
PRD_002429 C19 O8  DOUB N N 51  
PRD_002429 N5  C20 SING N N 52  
PRD_002429 C20 C21 SING N N 53  
PRD_002429 C20 C22 SING N N 54  
PRD_002429 C22 O9  SING N N 55  
PRD_002429 C22 C23 SING N N 56  
PRD_002429 C23 C24 SING Y N 57  
PRD_002429 C23 C28 DOUB Y N 58  
PRD_002429 C24 C25 DOUB Y N 59  
PRD_002429 C25 C26 SING Y N 60  
PRD_002429 C26 C27 DOUB Y N 61  
PRD_002429 C27 C28 SING Y N 62  
PRD_002429 N5  H24 SING N N 63  
PRD_002429 C20 H25 SING N N 64  
PRD_002429 C21 O10 DOUB N N 65  
PRD_002429 C22 H26 SING N N 66  
PRD_002429 O9  H27 SING N N 67  
PRD_002429 C24 H28 SING N N 68  
PRD_002429 C28 H29 SING N N 69  
PRD_002429 C25 H30 SING N N 70  
PRD_002429 C26 H31 SING N N 71  
PRD_002429 C27 H32 SING N N 72  
PRD_002429 N6  C29 SING N N 73  
PRD_002429 N6  C33 SING N N 74  
PRD_002429 C29 C30 SING N N 75  
PRD_002429 C29 C31 SING N N 76  
PRD_002429 C29 H33 SING N N 77  
PRD_002429 C30 O11 DOUB N N 78  
PRD_002429 C31 C32 SING N N 79  
PRD_002429 C31 H34 SING N N 80  
PRD_002429 C31 H35 SING N N 81  
PRD_002429 C32 C33 SING N N 82  
PRD_002429 C32 H36 SING N N 83  
PRD_002429 C32 H37 SING N N 84  
PRD_002429 C33 H38 SING N N 85  
PRD_002429 C33 H39 SING N N 86  
PRD_002429 O12 C34 SING N N 87  
PRD_002429 C36 C37 SING N N 88  
PRD_002429 C36 C34 SING N N 89  
PRD_002429 C36 C38 SING N N 90  
PRD_002429 C34 C35 SING N N 91  
PRD_002429 N7  C35 SING N N 92  
PRD_002429 C35 C39 SING N N 93  
PRD_002429 C39 O13 DOUB N N 94  
PRD_002429 C34 H40 SING N N 95  
PRD_002429 C35 H41 SING N N 96  
PRD_002429 C36 H42 SING N N 97  
PRD_002429 C37 H43 SING N N 98  
PRD_002429 C37 H44 SING N N 99  
PRD_002429 C37 H45 SING N N 100 
PRD_002429 C38 H46 SING N N 101 
PRD_002429 C38 H47 SING N N 102 
PRD_002429 C38 H48 SING N N 103 
PRD_002429 O12 H49 SING N N 104 
PRD_002429 N7  H50 SING N N 105 
PRD_002429 N8  C40 SING N N 106 
PRD_002429 N8  H51 SING N N 107 
PRD_002429 C40 C41 SING N N 108 
PRD_002429 C40 H52 SING N N 109 
PRD_002429 C40 H53 SING N N 110 
PRD_002429 C41 O14 DOUB N N 111 
PRD_002429 O17 C46 SING N N 112 
PRD_002429 C50 C46 DOUB Y N 113 
PRD_002429 C50 C48 SING Y N 114 
PRD_002429 C46 C49 SING Y N 115 
PRD_002429 C48 C45 DOUB Y N 116 
PRD_002429 O15 C42 DOUB N N 117 
PRD_002429 C49 C47 DOUB Y N 118 
PRD_002429 C45 C47 SING Y N 119 
PRD_002429 C45 C44 SING N N 120 
PRD_002429 C43 C42 SING N N 121 
PRD_002429 C43 N9  SING N N 122 
PRD_002429 C43 C44 SING N N 123 
PRD_002429 C44 O16 SING N N 124 
PRD_002429 N9  H54 SING N N 125 
PRD_002429 C43 H55 SING N N 126 
PRD_002429 C44 H56 SING N N 127 
PRD_002429 O16 H57 SING N N 128 
PRD_002429 O17 H58 SING N N 129 
PRD_002429 C47 H59 SING N N 130 
PRD_002429 C48 H60 SING N N 131 
PRD_002429 C49 H61 SING N N 132 
PRD_002429 C50 H62 SING N N 133 
PRD_002429 N10 C51 SING N N 134 
PRD_002429 N10 H63 SING N N 135 
PRD_002429 C51 C52 SING N N 136 
PRD_002429 C51 C53 SING N N 137 
PRD_002429 C51 H64 SING N N 138 
PRD_002429 C52 O18 DOUB N N 139 
PRD_002429 C53 C54 SING N N 140 
PRD_002429 C53 H65 SING N N 141 
PRD_002429 C53 H66 SING N N 142 
PRD_002429 C54 C55 DOUB Y N 143 
PRD_002429 C54 C56 SING Y N 144 
PRD_002429 C55 C57 SING Y N 145 
PRD_002429 C55 H67 SING N N 146 
PRD_002429 C56 C58 DOUB Y N 147 
PRD_002429 C56 H68 SING N N 148 
PRD_002429 C57 C59 DOUB Y N 149 
PRD_002429 C57 H69 SING N N 150 
PRD_002429 C58 C59 SING Y N 151 
PRD_002429 C58 H70 SING N N 152 
PRD_002429 C59 H71 SING N N 153 
PRD_002429 O21 C72 SING N N 154 
PRD_002429 O21 C65 SING N N 155 
PRD_002429 C67 C66 SING N N 156 
PRD_002429 C72 C73 SING N N 157 
PRD_002429 C72 C65 SING N N 158 
PRD_002429 C73 C66 SING N N 159 
PRD_002429 C73 O20 SING N N 160 
PRD_002429 C65 C69 SING N N 161 
PRD_002429 C63 C69 DOUB Y N 162 
PRD_002429 C63 C70 SING Y N 163 
PRD_002429 C69 C62 SING Y N 164 
PRD_002429 C70 C64 DOUB Y N 165 
PRD_002429 O20 C68 SING N N 166 
PRD_002429 C62 C71 DOUB Y N 167 
PRD_002429 C62 C74 SING N N 168 
PRD_002429 C64 C71 SING Y N 169 
PRD_002429 C68 N11 SING N N 170 
PRD_002429 C68 O22 DOUB N N 171 
PRD_002429 C74 C61 DOUB N E 172 
PRD_002429 O19 C60 DOUB N N 173 
PRD_002429 C61 C60 SING N N 174 
PRD_002429 C61 H72 SING N N 175 
PRD_002429 C63 H73 SING N N 176 
PRD_002429 C64 H74 SING N N 177 
PRD_002429 C65 H75 SING N N 178 
PRD_002429 C66 H76 SING N N 179 
PRD_002429 C66 H77 SING N N 180 
PRD_002429 C67 H78 SING N N 181 
PRD_002429 C67 H79 SING N N 182 
PRD_002429 C67 H80 SING N N 183 
PRD_002429 C70 H81 SING N N 184 
PRD_002429 C71 H82 SING N N 185 
PRD_002429 C72 H83 SING N N 186 
PRD_002429 C73 H84 SING N N 187 
PRD_002429 C74 H85 SING N N 188 
PRD_002429 N11 H86 SING N N 189 
PRD_002429 N11 H87 SING N N 190 
PRD_002429 C2  N2  SING N N 191 
PRD_002429 O2  C52 SING N N 192 
PRD_002429 C6  N3  SING N N 193 
PRD_002429 C14 N4  SING N N 194 
PRD_002429 C19 N5  SING N N 195 
PRD_002429 C21 N6  SING N N 196 
PRD_002429 C30 N7  SING N N 197 
PRD_002429 C39 N8  SING N N 198 
PRD_002429 C41 N9  SING N N 199 
PRD_002429 C42 N10 SING N N 200 
PRD_002429 N1  C60 SING N N 201 
# 
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_002429 SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](OC(N)=O)[C@@H]1O[C@@H]1c2ccccc2\C=C\C(=O)N[C@H]3[C@@H](C)OC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC3=O)c6ccc(O)cc6)[C@@H](O)c7ccccc7)[C@@H](O)C(C)C)[C@@H](O)c8ccc(O)cc8" 
PRD_002429 SMILES           CACTVS               3.385 "CC[CH](OC(N)=O)[CH]1O[CH]1c2ccccc2C=CC(=O)N[CH]3[CH](C)OC(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CNC(=O)[CH](NC(=O)[CH]5CCCN5C(=O)[CH](NC(=O)CNC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC3=O)c6ccc(O)cc6)[CH](O)c7ccccc7)[CH](O)C(C)C)[CH](O)c8ccc(O)cc8"                             
PRD_002429 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]([C@H]1[C@H](O1)c2ccccc2/C=C/C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)c5ccc(cc5)O)CCC(=O)O)[C@H](c6ccccc6)O)[C@H](C(C)C)O)[C@H](c7ccc(cc7)O)O)Cc8ccccc8)C)OC(=O)N"      
PRD_002429 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C1C(O1)c2ccccc2C=CC(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C4CCCN4C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC3=O)c5ccc(cc5)O)CCC(=O)O)C(c6ccccc6)O)C(C(C)C)O)C(c7ccc(cc7)O)O)Cc8ccccc8)C)OC(=O)N"                                                                        
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_pdbx_chem_comp_identifier.comp_id           PRD_002429 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[(3~{S},9~{S},12~{S},15~{S},16~{R},19~{R},22~{R},28~{R},31~{S})-15-[[(~{E})-3-[2-[(2~{R},3~{S})-3-[(1~{R})-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoyl]amino]-12-(4-hydroxyphenyl)-22-[(~{S})-(4-hydroxyphenyl)-oxidanyl-methyl]-16-methyl-28-[(1~{S})-2-methyl-1-oxidanyl-propyl]-2,5,8,11,14,18,21,24,27,30-decakis(oxidanylidene)-3-[(~{S})-oxidanyl(phenyl)methyl]-19-(phenylmethyl)-17-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontan-9-yl]propanoic acid" 
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