data_PRDCC_002103
# 
_chem_comp.id                                    PRD_002103 
_chem_comp.name                                  "L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-1-{[(1R)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide" 
_chem_comp.formula                               "C30 H51 N5 O8 S" 
_chem_comp.formula_weight                        641.820 
_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_002103 N1  N1  N 0 1 N N N -16.011 9.870  22.145 8.216   1.849  0.668  GLU 1 N    polymer 1 1 1  ? ? ? 
PRD_002103 C1  C1  C 0 1 N N S -16.065 8.632  21.377 7.153   1.054  0.037  GLU 1 CA   polymer 1 1 2  ? ? ? 
PRD_002103 C2  C2  C 0 1 N N N -15.345 8.779  20.041 5.830   1.387  0.677  GLU 1 C    polymer 1 1 3  ? ? ? 
PRD_002103 O1  O1  O 0 1 N N N -15.526 9.769  19.333 5.800   1.904  1.774  GLU 1 O    polymer 1 1 4  ? ? ? 
PRD_002103 C3  C3  C 0 1 N N N -17.517 8.207  21.148 7.450   -0.435 0.226  GLU 1 CB   polymer 1 1 5  ? ? ? 
PRD_002103 C4  C4  C 0 1 N N N -17.715 6.704  21.041 8.730   -0.799 -0.530 GLU 1 CG   polymer 1 1 6  ? ? ? 
PRD_002103 C5  C5  C 0 1 N N N -19.144 6.326  20.705 9.022   -2.266 -0.344 GLU 1 CD   polymer 1 1 7  ? ? ? 
PRD_002103 O2  O2  O 0 1 N N N -20.070 7.006  21.195 8.282   -2.950 0.323  GLU 1 OE1  polymer 1 1 8  ? ? ? 
PRD_002103 O3  O3  O 0 1 N N N -19.341 5.349  19.952 10.104  -2.813 -0.920 GLU 1 OE2  polymer 1 1 9  ? ? ? 
PRD_002103 N2  N2  N 0 1 N N N -14.527 7.787  19.703 4.680   1.111  0.031  ILE 2 N    polymer 1 1 10 ? ? ? 
PRD_002103 C6  C6  C 0 1 N N S -13.796 7.803  18.481 3.394   1.435  0.652  ILE 2 CA   polymer 1 1 11 ? ? ? 
PRD_002103 C7  C7  C 0 1 N N N -13.935 6.474  17.763 2.324   0.534  0.092  ILE 2 C    polymer 1 1 12 ? ? ? 
PRD_002103 O4  O4  O 0 1 N N N -14.212 5.471  18.357 2.608   -0.298 -0.744 ILE 2 O    polymer 1 1 13 ? ? ? 
PRD_002103 C8  C8  C 0 1 N N S -12.338 8.134  18.766 3.038   2.894  0.357  ILE 2 CB   polymer 1 1 14 ? ? ? 
PRD_002103 C9  C9  C 0 1 N N N -11.807 7.215  19.824 2.939   3.098  -1.156 ILE 2 CG1  polymer 1 1 15 ? ? ? 
PRD_002103 C10 C10 C 0 1 N N N -12.204 9.522  19.319 4.124   3.809  0.926  ILE 2 CG2  polymer 1 1 16 ? ? ? 
PRD_002103 C11 C11 C 0 1 N N N -10.382 7.493  20.183 2.462   4.523  -1.447 ILE 2 CD1  polymer 1 1 17 ? ? ? 
PRD_002103 N3  N3  N 0 1 N N N -13.760 6.520  16.461 1.051   0.651  0.521  TIH 3 N    polymer 1 1 18 ? ? ? 
PRD_002103 C12 C12 C 0 1 N N S -13.872 5.402  15.529 0.011   -0.225 -0.024 TIH 3 CA   polymer 1 1 19 ? ? ? 
PRD_002103 C13 C13 C 0 1 N N N -12.728 5.588  14.512 -1.331  0.449  0.104  TIH 3 C    polymer 1 1 20 ? ? ? 
PRD_002103 O5  O5  O 0 1 N N N -12.943 5.632  13.299 -1.411  1.552  0.601  TIH 3 O    polymer 1 1 21 ? ? ? 
PRD_002103 C14 C14 C 0 1 N N N -15.204 5.405  14.765 -0.004  -1.543 0.753  TIH 3 CB   polymer 1 1 22 ? ? ? 
PRD_002103 C15 C15 C 0 1 Y N N -16.380 5.649  15.704 1.294   -2.275 0.526  TIH 3 CG   polymer 1 1 23 ? ? ? 
PRD_002103 C16 C16 C 0 1 Y N N -16.725 6.803  16.276 2.391   -2.145 1.272  TIH 3 CD   polymer 1 1 24 ? ? ? 
PRD_002103 C17 C17 C 0 1 Y N N -17.815 6.700  17.058 3.465   -2.921 0.871  TIH 3 CE1  polymer 1 1 25 ? ? ? 
PRD_002103 C18 C18 C 0 1 Y N N -18.383 5.476  17.115 3.239   -3.682 -0.201 TIH 3 CE2  polymer 1 1 26 ? ? ? 
PRD_002103 S1  S1  S 0 1 Y N N -17.449 4.436  16.140 1.590   -3.438 -0.760 TIH 3 SD   polymer 1 1 27 ? ? ? 
PRD_002103 N4  N4  N 0 1 N N N -11.524 5.698  15.063 -2.442  -0.175 -0.334 LHE 4 N    polymer 1 1 28 ? ? ? 
PRD_002103 C19 C19 C 0 1 N N S -10.305 5.893  14.289 -3.747  0.480  -0.210 LHE 4 CA2  polymer 1 1 29 ? ? ? 
PRD_002103 C20 C20 C 0 1 N N N -9.483  6.830  15.148 -3.970  1.404  -1.409 LHE 4 C21  polymer 1 1 30 ? ? ? 
PRD_002103 C21 C21 C 0 1 N N N -9.640  8.320  14.735 -2.943  2.537  -1.377 LHE 4 C22  polymer 1 1 31 ? ? ? 
PRD_002103 C22 C22 C 0 1 N N N -9.251  9.126  15.975 -3.085  3.389  -2.640 LHE 4 C23  polymer 1 1 32 ? ? ? 
PRD_002103 C23 C23 C 0 1 N N N -11.060 8.758  14.278 -3.185  3.410  -0.143 LHE 4 C24  polymer 1 1 33 ? ? ? 
PRD_002103 C24 C24 C 0 1 N N R -9.587  4.539  14.126 -4.849  -0.581 -0.171 LHE 4 C25  polymer 1 1 34 ? ? ? 
PRD_002103 O6  O6  O 0 1 N N N -8.360  4.699  13.418 -4.890  -1.271 -1.422 LHE 4 O6   polymer 1 1 35 ? ? ? 
PRD_002103 C25 C25 C 0 1 N N N -10.499 3.548  13.413 -6.198  0.094  0.083  LHE 4 C20  polymer 1 1 36 ? ? ? 
PRD_002103 N5  N5  N 0 1 N N N -9.861  2.708  12.380 -7.237  -0.933 0.239  LHE 4 N5   polymer 1 1 37 ? ? ? 
PRD_002103 C26 C26 C 0 1 N N S -10.842 2.522  11.250 -8.549  -0.320 0.486  LHE 4 CA   polymer 1 1 38 ? ? ? 
PRD_002103 C27 C27 C 0 1 N N N -10.415 2.998  9.818  -9.653  -1.280 0.036  LHE 4 C27  polymer 1 1 39 ? ? ? 
PRD_002103 C28 C28 C 0 1 N N N -9.007  2.484  9.357  -9.574  -1.472 -1.480 LHE 4 C28  polymer 1 1 40 ? ? ? 
PRD_002103 C29 C29 C 0 1 N N N -8.382  3.343  8.166  -10.678 -2.432 -1.930 LHE 4 C29  polymer 1 1 41 ? ? ? 
PRD_002103 C30 C30 C 0 1 N N N -11.258 1.043  11.281 -8.702  -0.034 1.958  LHE 4 C    polymer 1 1 42 ? ? ? 
PRD_002103 O7  O7  O 0 1 N N N -12.374 0.742  11.753 -7.809  -0.312 2.723  LHE 4 O    polymer 1 1 43 ? ? ? 
PRD_002103 O8  O8  O 0 1 N N N -10.425 0.231  10.885 -9.830  0.529  2.418  LHE 4 OXT  polymer 1 1 44 ? ? ? 
PRD_002103 H1  H1  H 0 1 N N N -16.490 9.745  23.014 8.276   1.653  1.656  GLU 1 H    polymer 1 1 45 ? ? ? 
PRD_002103 H2  H2  H 0 1 N Y N -15.057 10.111 22.322 9.103   1.691  0.213  GLU 1 H2   polymer 1 1 46 ? ? ? 
PRD_002103 H3  H3  H 0 1 N N N -15.564 7.836  21.948 7.110   1.284  -1.027 GLU 1 HA   polymer 1 1 47 ? ? ? 
PRD_002103 H4  H4  H 0 1 N N N -18.122 8.576  21.990 7.581   -0.648 1.286  GLU 1 HB2  polymer 1 1 48 ? ? ? 
PRD_002103 H5  H5  H 0 1 N N N -17.869 8.669  20.214 6.619   -1.023 -0.163 GLU 1 HB3  polymer 1 1 49 ? ? ? 
PRD_002103 H6  H6  H 0 1 N N N -17.054 6.317  20.252 8.599   -0.586 -1.590 GLU 1 HG2  polymer 1 1 50 ? ? ? 
PRD_002103 H7  H7  H 0 1 N N N -17.446 6.244  22.003 9.561   -0.211 -0.140 GLU 1 HG3  polymer 1 1 51 ? ? ? 
PRD_002103 H8  H8  H 0 1 N N N -20.275 5.227  19.829 10.250  -3.757 -0.773 GLU 1 HE2  polymer 1 1 52 ? ? ? 
PRD_002103 H9  H9  H 0 1 N N N -14.422 7.009  20.323 4.704   0.697  -0.847 ILE 2 H    polymer 1 1 53 ? ? ? 
PRD_002103 H10 H10 H 0 1 N N N -14.201 8.588  17.826 3.464   1.289  1.730  ILE 2 HA   polymer 1 1 54 ? ? ? 
PRD_002103 H11 H11 H 0 1 N N N -11.745 8.034  17.845 2.081   3.135  0.820  ILE 2 HB   polymer 1 1 55 ? ? ? 
PRD_002103 H12 H12 H 0 0 N N N -12.424 7.328  20.728 3.918   2.944  -1.608 ILE 2 HG12 polymer 1 1 56 ? ? ? 
PRD_002103 H13 H13 H 0 0 N N N -11.880 6.180  19.458 2.228   2.385  -1.573 ILE 2 HG13 polymer 1 1 57 ? ? ? 
PRD_002103 H14 H14 H 0 0 N N N -11.144 9.738  19.517 3.870   4.848  0.716  ILE 2 HG21 polymer 1 1 58 ? ? ? 
PRD_002103 H15 H15 H 0 0 N N N -12.596 10.246 18.590 4.195   3.663  2.004  ILE 2 HG22 polymer 1 1 59 ? ? ? 
PRD_002103 H16 H16 H 0 0 N N N -12.775 9.600  20.256 5.081   3.568  0.463  ILE 2 HG23 polymer 1 1 60 ? ? ? 
PRD_002103 H17 H17 H 0 0 N N N -10.055 6.787  20.961 2.391   4.669  -2.525 ILE 2 HD11 polymer 1 1 61 ? ? ? 
PRD_002103 H18 H18 H 0 0 N N N -9.749  7.374  19.291 1.482   4.677  -0.995 ILE 2 HD12 polymer 1 1 62 ? ? ? 
PRD_002103 H19 H19 H 0 0 N N N -10.293 8.522  20.561 3.172   5.236  -1.030 ILE 2 HD13 polymer 1 1 63 ? ? ? 
PRD_002103 H20 H20 H 0 1 N N N -13.527 7.410  16.070 0.824   1.316  1.190  TIH 3 H    polymer 1 1 64 ? ? ? 
PRD_002103 H21 H21 H 0 1 N N N -13.748 4.443  16.053 0.219   -0.426 -1.075 TIH 3 HA   polymer 1 1 65 ? ? ? 
PRD_002103 H22 H22 H 0 1 N N N -15.180 6.201  14.006 -0.122  -1.336 1.817  TIH 3 HB2  polymer 1 1 66 ? ? ? 
PRD_002103 H23 H23 H 0 1 N N N -15.336 4.431  14.271 -0.834  -2.159 0.408  TIH 3 HB3  polymer 1 1 67 ? ? ? 
PRD_002103 H24 H24 H 0 1 N N N -16.185 7.726  16.127 2.439   -1.484 2.125  TIH 3 HD   polymer 1 1 68 ? ? ? 
PRD_002103 H25 H25 H 0 1 N N N -18.211 7.543  17.605 4.414   -2.911 1.387  TIH 3 HE1  polymer 1 1 69 ? ? ? 
PRD_002103 H26 H26 H 0 1 N N N -19.266 5.206  17.675 3.958   -4.348 -0.654 TIH 3 HE2  polymer 1 1 70 ? ? ? 
PRD_002103 H27 H27 H 0 1 N N N -11.451 5.644  16.059 -2.379  -1.058 -0.731 LHE 4 H    polymer 1 1 71 ? ? ? 
PRD_002103 H28 H28 H 0 1 N N N -10.512 6.341  13.306 -3.774  1.065  0.710  LHE 4 H29  polymer 1 1 72 ? ? ? 
PRD_002103 H29 H29 H 0 1 N N N -9.804  6.720  16.194 -3.855  0.835  -2.332 LHE 4 H30  polymer 1 1 73 ? ? ? 
PRD_002103 H30 H30 H 0 1 N N N -8.423  6.550  15.058 -4.975  1.822  -1.362 LHE 4 H31  polymer 1 1 74 ? ? ? 
PRD_002103 H31 H31 H 0 1 N N N -8.927  8.539  13.927 -1.939  2.117  -1.333 LHE 4 H32  polymer 1 1 75 ? ? ? 
PRD_002103 H32 H32 H 0 1 N N N -9.338  10.201 15.757 -4.090  3.810  -2.683 LHE 4 H33  polymer 1 1 76 ? ? ? 
PRD_002103 H33 H33 H 0 1 N N N -9.922  8.865  16.807 -2.354  4.197  -2.617 LHE 4 H34  polymer 1 1 77 ? ? ? 
PRD_002103 H34 H34 H 0 1 N N N -8.213  8.892  16.254 -2.913  2.768  -3.519 LHE 4 H35  polymer 1 1 78 ? ? ? 
PRD_002103 H35 H35 H 0 1 N N N -11.047 9.825  14.013 -2.453  4.218  -0.121 LHE 4 H36  polymer 1 1 79 ? ? ? 
PRD_002103 H36 H36 H 0 1 N N N -11.362 8.166  13.401 -4.189  3.830  -0.187 LHE 4 H37  polymer 1 1 80 ? ? ? 
PRD_002103 H37 H37 H 0 1 N N N -11.776 8.592  15.097 -3.084  2.803  0.756  LHE 4 H38  polymer 1 1 81 ? ? ? 
PRD_002103 H38 H38 H 0 1 N N N -9.378  4.146  15.132 -4.641  -1.292 0.629  LHE 4 H39  polymer 1 1 82 ? ? ? 
PRD_002103 H39 H39 H 0 1 N N N -7.933  3.855  13.328 -5.070  -0.699 -2.181 LHE 4 H40  polymer 1 1 83 ? ? ? 
PRD_002103 H40 H40 H 0 1 N N N -10.928 2.879  14.173 -6.139  0.692  0.993  LHE 4 H41  polymer 1 1 84 ? ? ? 
PRD_002103 H41 H41 H 0 1 N N N -11.305 4.120  12.931 -6.447  0.738  -0.760 LHE 4 H42  polymer 1 1 85 ? ? ? 
PRD_002103 H42 H42 H 0 1 N N N -9.035  3.158  12.040 -7.268  -1.542 -0.565 LHE 4 H43  polymer 1 1 86 ? ? ? 
PRD_002103 H43 H43 H 0 1 N N N -11.739 3.103  11.510 -8.627  0.611  -0.075 LHE 4 HA   polymer 1 1 87 ? ? ? 
PRD_002103 H44 H44 H 0 1 N N N -11.165 2.638  9.098  -9.522  -2.242 0.531  LHE 4 H46  polymer 1 1 88 ? ? ? 
PRD_002103 H45 H45 H 0 1 N N N -10.399 4.098  9.812  -10.625 -0.864 0.299  LHE 4 H47  polymer 1 1 89 ? ? ? 
PRD_002103 H46 H46 H 0 1 N N N -8.321  2.527  10.216 -9.705  -0.510 -1.976 LHE 4 H48  polymer 1 1 90 ? ? ? 
PRD_002103 H47 H47 H 0 1 N N N -9.109  1.442  9.020  -8.602  -1.888 -1.744 LHE 4 H49  polymer 1 1 91 ? ? ? 
PRD_002103 H48 H48 H 0 1 N N N -7.399  2.931  7.893  -10.547 -3.394 -1.435 LHE 4 H50  polymer 1 1 92 ? ? ? 
PRD_002103 H49 H49 H 0 1 N N N -9.052  3.303  7.294  -11.650 -2.016 -1.667 LHE 4 H51  polymer 1 1 93 ? ? ? 
PRD_002103 H50 H50 H 0 1 N N N -8.264  4.388  8.490  -10.622 -2.569 -3.010 LHE 4 H52  polymer 1 1 94 ? ? ? 
PRD_002103 H51 H51 H 0 1 N N N -10.764 -0.650 10.995 -9.881  0.693  3.370  LHE 4 HXT  polymer 1 1 95 ? ? ? 
# 
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_002103 N1  C1  SING N N 1  
PRD_002103 N1  H1  SING N N 2  
PRD_002103 N1  H2  SING N N 3  
PRD_002103 C1  C2  SING N N 4  
PRD_002103 C1  C3  SING N N 5  
PRD_002103 C1  H3  SING N N 6  
PRD_002103 C2  O1  DOUB N N 7  
PRD_002103 C3  C4  SING N N 8  
PRD_002103 C3  H4  SING N N 9  
PRD_002103 C3  H5  SING N N 10 
PRD_002103 C4  C5  SING N N 11 
PRD_002103 C4  H6  SING N N 12 
PRD_002103 C4  H7  SING N N 13 
PRD_002103 C5  O2  DOUB N N 14 
PRD_002103 C5  O3  SING N N 15 
PRD_002103 O3  H8  SING N N 16 
PRD_002103 N2  C6  SING N N 17 
PRD_002103 N2  H9  SING N N 18 
PRD_002103 C6  C7  SING N N 19 
PRD_002103 C6  C8  SING N N 20 
PRD_002103 C6  H10 SING N N 21 
PRD_002103 C7  O4  DOUB N N 22 
PRD_002103 C8  C9  SING N N 23 
PRD_002103 C8  C10 SING N N 24 
PRD_002103 C8  H11 SING N N 25 
PRD_002103 C9  C11 SING N N 26 
PRD_002103 C9  H12 SING N N 27 
PRD_002103 C9  H13 SING N N 28 
PRD_002103 C10 H14 SING N N 29 
PRD_002103 C10 H15 SING N N 30 
PRD_002103 C10 H16 SING N N 31 
PRD_002103 C11 H17 SING N N 32 
PRD_002103 C11 H18 SING N N 33 
PRD_002103 C11 H19 SING N N 34 
PRD_002103 N3  C12 SING N N 35 
PRD_002103 N3  H20 SING N N 36 
PRD_002103 C12 C13 SING N N 37 
PRD_002103 C12 C14 SING N N 38 
PRD_002103 C12 H21 SING N N 39 
PRD_002103 C13 O5  DOUB N N 40 
PRD_002103 C14 C15 SING N N 41 
PRD_002103 C14 H22 SING N N 42 
PRD_002103 C14 H23 SING N N 43 
PRD_002103 C15 C16 DOUB Y N 44 
PRD_002103 C15 S1  SING Y N 45 
PRD_002103 C16 C17 SING Y N 46 
PRD_002103 C16 H24 SING N N 47 
PRD_002103 C17 C18 DOUB Y N 48 
PRD_002103 C17 H25 SING N N 49 
PRD_002103 C18 S1  SING Y N 50 
PRD_002103 C18 H26 SING N N 51 
PRD_002103 N4  C19 SING N N 52 
PRD_002103 C19 C24 SING N N 53 
PRD_002103 C19 C20 SING N N 54 
PRD_002103 C20 C21 SING N N 55 
PRD_002103 C21 C23 SING N N 56 
PRD_002103 C21 C22 SING N N 57 
PRD_002103 C24 C25 SING N N 58 
PRD_002103 C24 O6  SING N N 59 
PRD_002103 C25 N5  SING N N 60 
PRD_002103 N5  C26 SING N N 61 
PRD_002103 C26 C30 SING N N 62 
PRD_002103 C26 C27 SING N N 63 
PRD_002103 C27 C28 SING N N 64 
PRD_002103 C28 C29 SING N N 65 
PRD_002103 C30 O7  DOUB N N 66 
PRD_002103 C30 O8  SING N N 67 
PRD_002103 N4  H27 SING N N 68 
PRD_002103 C19 H28 SING N N 69 
PRD_002103 C20 H29 SING N N 70 
PRD_002103 C20 H30 SING N N 71 
PRD_002103 C21 H31 SING N N 72 
PRD_002103 C22 H32 SING N N 73 
PRD_002103 C22 H33 SING N N 74 
PRD_002103 C22 H34 SING N N 75 
PRD_002103 C23 H35 SING N N 76 
PRD_002103 C23 H36 SING N N 77 
PRD_002103 C23 H37 SING N N 78 
PRD_002103 C24 H38 SING N N 79 
PRD_002103 O6  H39 SING N N 80 
PRD_002103 C25 H40 SING N N 81 
PRD_002103 C25 H41 SING N N 82 
PRD_002103 N5  H42 SING N N 83 
PRD_002103 C26 H43 SING N N 84 
PRD_002103 C27 H44 SING N N 85 
PRD_002103 C27 H45 SING N N 86 
PRD_002103 C28 H46 SING N N 87 
PRD_002103 C28 H47 SING N N 88 
PRD_002103 C29 H48 SING N N 89 
PRD_002103 C29 H49 SING N N 90 
PRD_002103 C29 H50 SING N N 91 
PRD_002103 O8  H51 SING N N 92 
PRD_002103 C2  N2  SING N N 93 
PRD_002103 C7  N3  SING N N 94 
PRD_002103 C13 N4  SING N N 95 
# 
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_002103 SMILES           ACDLabs              12.01 "O=C(O)C(NCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)CC)Cc1sccc1)CC(C)C)CCC"                                                                                                                                                                                                                    
PRD_002103 InChI            InChI                1.06  "InChI=1S/C30H51N5O8S/c1-6-9-21(30(42)43)32-16-24(36)22(14-17(3)4)33-28(40)23(15-19-10-8-13-44-19)34-29(41)26(18(5)7-2)35-27(39)20(31)11-12-25(37)38/h8,10,13,17-18,20-24,26,32,36H,6-7,9,11-12,14-16,31H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)(H,37,38)(H,42,43)/t18-,20-,21-,22-,23-,24+,26-/m0/s1" 
PRD_002103 InChIKey         InChI                1.06  DJNGMVFMQCYAIT-FGDAERKFSA-N                                                                                                                                                                                                                                                                        
PRD_002103 SMILES_CANONICAL CACTVS               3.385 "CCC[C@H](NC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1sccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O"                                                                                                                                                                                    
PRD_002103 SMILES           CACTVS               3.385 "CCC[CH](NC[CH](O)[CH](CC(C)C)NC(=O)[CH](Cc1sccc1)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)[CH](C)CC)C(O)=O"                                                                                                                                                                                               
PRD_002103 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H](C(=O)O)NC[C@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)N)O"                                                                                                                                                                                      
PRD_002103 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(C(=O)O)NCC(C(CC(C)C)NC(=O)C(Cc1cccs1)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)N)O"                                                                                                                                                                                                                    
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loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_002103 "SYSTEMATIC NAME" ACDLabs              12.01 "L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-1-{[(1R)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide"                                                                                                                                       
PRD_002103 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4S)-4-azanyl-5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2R,3S)-5-methyl-2-oxidanyl-1-[[(2S)-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]hexan-3-yl]amino]-1-oxidanylidene-3-thiophen-2-yl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
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