data_PRDCC_000231
# 
_chem_comp.id                                    PRD_000231 
_chem_comp.name                                  "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-2-oxo-5-phenylpentyl]-L-valinamide" 
_chem_comp.formula                               "C29 H40 N4 O11" 
_chem_comp.formula_weight                        620.648 
_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_000231 C1  C1  C 0 1 N N N 41.761 98.643  26.971 8.554   -0.127 -0.929 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000231 O1  O1  O 0 1 N N N 40.573 98.592  26.667 8.317   -1.074 -0.210 ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000231 C2  C2  C 0 1 N N N 42.170 98.867  28.412 9.633   -0.228 -1.976 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000231 N1  N1  N 0 1 N N N 42.723 98.479  26.068 7.849   1.014  -0.795 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_000231 C3  C3  C 0 1 N N S 42.346 98.271  24.668 6.724   1.074  0.141  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_000231 C4  C4  C 0 1 N N N 41.907 96.848  24.365 5.490   0.513  -0.518 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_000231 O2  O2  O 0 1 N N N 42.515 95.887  24.841 5.545   0.103  -1.658 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_000231 C5  C5  C 0 1 N N N 43.476 98.639  23.712 6.471   2.529  0.542  ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_000231 C6  C6  C 0 1 N N N 43.909 100.098 23.829 7.650   3.046  1.326  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_000231 O3  O3  O 0 1 N N N 43.061 101.008 23.997 8.547   2.297  1.632  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_000231 O4  O4  O 0 1 N N N 45.131 100.319 23.734 7.703   4.339  1.684  ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_000231 N2  N2  N 0 1 N N N 40.833 96.734  23.588 4.326   0.467  0.160  GLU 3 N    polymer 1 1 12 ? ? ? 
PRD_000231 C7  C7  C 0 1 N N S 40.281 95.446  23.187 3.127   -0.079 -0.481 GLU 3 CA   polymer 1 1 13 ? ? ? 
PRD_000231 C8  C8  C 0 1 N N N 39.917 95.470  21.716 1.900   0.508  0.168  GLU 3 C    polymer 1 1 14 ? ? ? 
PRD_000231 O5  O5  O 0 1 N N N 39.892 96.553  21.129 2.016   1.303  1.077  GLU 3 O    polymer 1 1 15 ? ? ? 
PRD_000231 C9  C9  C 0 1 N N N 39.052 95.130  23.997 3.111   -1.600 -0.322 GLU 3 CB   polymer 1 1 16 ? ? ? 
PRD_000231 C10 C10 C 0 1 N N N 39.398 94.907  25.438 4.290   -2.205 -1.087 GLU 3 CG   polymer 1 1 17 ? ? ? 
PRD_000231 C11 C11 C 0 1 N N N 38.201 94.460  26.227 4.274   -3.704 -0.930 GLU 3 CD   polymer 1 1 18 ? ? ? 
PRD_000231 O6  O6  O 0 1 N N N 37.587 93.430  25.856 3.408   -4.234 -0.274 GLU 3 OE1  polymer 1 1 19 ? ? ? 
PRD_000231 O7  O7  O 0 1 N N N 37.891 95.125  27.231 5.221   -4.451 -1.520 GLU 3 OE2  polymer 1 1 20 ? ? ? 
PRD_000231 N3  N3  N 0 1 N N N 39.669 94.295  21.117 0.674   0.148  -0.261 VAL 4 N    polymer 1 1 21 ? ? ? 
PRD_000231 C12 C12 C 0 1 N N S 39.305 94.226  19.692 -0.519  0.718  0.370  VAL 4 CA   polymer 1 1 22 ? ? ? 
PRD_000231 C13 C13 C 0 1 N N N 37.834 93.861  19.364 -1.682  -0.224 0.189  VAL 4 C    polymer 1 1 23 ? ? ? 
PRD_000231 O8  O8  O 0 1 N N N 37.166 93.218  20.168 -1.567  -1.198 -0.524 VAL 4 O    polymer 1 1 24 ? ? ? 
PRD_000231 C14 C14 C 0 1 N N N 40.249 93.254  18.910 -0.847  2.064  -0.280 VAL 4 CB   polymer 1 1 25 ? ? ? 
PRD_000231 C15 C15 C 0 1 N N N 41.593 93.922  18.685 0.258   3.070  0.047  VAL 4 CG1  polymer 1 1 26 ? ? ? 
PRD_000231 C16 C16 C 0 1 N N N 40.439 91.940  19.670 -0.944  1.887  -1.797 VAL 4 CG2  polymer 1 1 27 ? ? ? 
PRD_000231 N4  N4  N 0 1 N N N 37.324 94.285  18.204 -2.849  0.017  0.818  FPR 5 N    polymer 1 1 28 ? ? ? 
PRD_000231 C17 C17 C 0 1 N N N 35.979 92.919  16.740 -5.245  -0.180 0.490  FPR 5 C    polymer 1 1 29 ? ? ? 
PRD_000231 O9  O9  O 0 1 N N N 34.660 92.842  16.267 -5.294  1.005  0.714  FPR 5 O    polymer 1 1 30 ? ? ? 
PRD_000231 C18 C18 C 0 1 Y N N 37.455 86.909  16.196 -10.870 0.529  0.333  FPR 5 C5   polymer 1 1 31 ? ? ? 
PRD_000231 C19 C19 C 0 1 Y N N 37.485 85.863  15.285 -11.919 1.422  0.220  FPR 5 C6   polymer 1 1 32 ? ? ? 
PRD_000231 C20 C20 C 0 1 Y N N 36.653 85.890  14.174 -12.126 2.100  -0.967 FPR 5 C7   polymer 1 1 33 ? ? ? 
PRD_000231 C21 C21 C 0 1 Y N N 35.793 86.964  13.983 -11.283 1.885  -2.041 FPR 5 C8   polymer 1 1 34 ? ? ? 
PRD_000231 C22 C22 C 0 1 Y N N 35.772 88.002  14.898 -10.233 0.993  -1.928 FPR 5 C9   polymer 1 1 35 ? ? ? 
PRD_000231 C23 C23 C 0 1 N N N 36.374 91.590  17.379 -6.472  -0.906 0.003  FPR 5 C11  polymer 1 1 36 ? ? ? 
PRD_000231 O10 O10 O 0 1 N N N 34.368 97.107  18.414 -2.679  -3.433 3.174  FPR 5 OD2  polymer 1 1 37 ? ? ? 
PRD_000231 C24 C24 C 0 1 N N N 36.152 90.464  16.410 -7.634  0.082  -0.122 FPR 5 C21  polymer 1 1 38 ? ? ? 
PRD_000231 O11 O11 O 0 1 N N N 34.171 95.261  19.556 -1.951  -2.569 1.274  FPR 5 OD1  polymer 1 1 39 ? ? ? 
PRD_000231 C25 C25 C 0 1 N N N 36.600 89.134  16.994 -8.880  -0.655 -0.617 FPR 5 C31  polymer 1 1 40 ? ? ? 
PRD_000231 C26 C26 C 0 1 Y N N 36.603 87.989  16.012 -10.024 0.319  -0.740 FPR 5 C41  polymer 1 1 41 ? ? ? 
PRD_000231 C27 C27 C 0 1 N N S 35.968 93.923  17.833 -3.956  -0.934 0.697  FPR 5 CA   polymer 1 1 42 ? ? ? 
PRD_000231 C28 C28 C 0 1 N N N 35.131 95.122  17.383 -4.054  -1.769 1.975  FPR 5 CB   polymer 1 1 43 ? ? ? 
PRD_000231 C29 C29 C 0 1 N N N 34.515 95.879  18.537 -2.818  -2.620 2.115  FPR 5 CG   polymer 1 1 44 ? ? ? 
PRD_000231 H1  H1  H 0 1 N N N 41.271 98.961  29.039 10.086  -1.218 -1.937 ACE 1 H1   polymer 1 1 45 ? ? ? 
PRD_000231 H2  H2  H 0 1 N N N 42.771 98.014  28.759 9.198   -0.065 -2.962 ACE 1 H2   polymer 1 1 46 ? ? ? 
PRD_000231 H3  H3  H 0 1 N N N 42.765 99.789  28.485 10.395  0.528  -1.786 ACE 1 H3   polymer 1 1 47 ? ? ? 
PRD_000231 H4  H4  H 0 1 N N N 43.685 98.497  26.339 8.086   1.795  -1.319 ASP 2 H    polymer 1 1 48 ? ? ? 
PRD_000231 H5  H5  H 0 1 N N N 41.497 98.932  24.441 6.959   0.488  1.030  ASP 2 HA   polymer 1 1 49 ? ? ? 
PRD_000231 H6  H6  H 0 1 N N N 44.343 97.998  23.931 6.338   3.135  -0.354 ASP 2 HB2  polymer 1 1 50 ? ? ? 
PRD_000231 H7  H7  H 0 1 N N N 43.136 98.456  22.682 5.573   2.586  1.156  ASP 2 HB3  polymer 1 1 51 ? ? ? 
PRD_000231 H8  H8  H 0 1 N N N 45.291 101.252 23.808 8.478   4.624  2.186  ASP 2 HD2  polymer 1 1 52 ? ? ? 
PRD_000231 H9  H9  H 0 1 N N N 40.385 97.568  23.265 4.282   0.795  1.071  GLU 3 H    polymer 1 1 53 ? ? ? 
PRD_000231 H10 H10 H 0 1 N N N 41.030 94.657  23.353 3.134   0.176  -1.541 GLU 3 HA   polymer 1 1 54 ? ? ? 
PRD_000231 H11 H11 H 0 1 N N N 38.347 95.971  23.923 3.194   -1.856 0.734  GLU 3 HB2  polymer 1 1 55 ? ? ? 
PRD_000231 H12 H12 H 0 1 N N N 38.581 94.220  23.596 2.177   -1.997 -0.720 GLU 3 HB3  polymer 1 1 56 ? ? ? 
PRD_000231 H13 H13 H 0 1 N N N 40.178 94.134  25.503 4.207   -1.950 -2.143 GLU 3 HG2  polymer 1 1 57 ? ? ? 
PRD_000231 H14 H14 H 0 1 N N N 39.777 95.847  25.865 5.223   -1.808 -0.689 GLU 3 HG3  polymer 1 1 58 ? ? ? 
PRD_000231 H15 H15 H 0 1 N N N 37.136 94.731  27.652 5.169   -5.408 -1.390 GLU 3 HE2  polymer 1 1 59 ? ? ? 
PRD_000231 H16 H16 H 0 1 N N N 39.733 93.450  21.649 0.581   -0.488 -0.988 VAL 4 H    polymer 1 1 60 ? ? ? 
PRD_000231 H17 H17 H 0 1 N N N 39.476 95.225  19.266 -0.333  0.864  1.434  VAL 4 HA   polymer 1 1 61 ? ? ? 
PRD_000231 H18 H18 H 0 1 N N N 39.791 93.036  17.934 -1.798  2.431  0.105  VAL 4 HB   polymer 1 1 62 ? ? ? 
PRD_000231 H19 H19 H 0 0 N N N 42.256 93.238  18.135 1.187   2.758  -0.431 VAL 4 HG11 polymer 1 1 63 ? ? ? 
PRD_000231 H20 H20 H 0 0 N N N 41.451 94.843  18.101 -0.027  4.055  -0.323 VAL 4 HG12 polymer 1 1 64 ? ? ? 
PRD_000231 H21 H21 H 0 0 N N N 42.046 94.170  19.656 0.402   3.115  1.126  VAL 4 HG13 polymer 1 1 65 ? ? ? 
PRD_000231 H22 H22 H 0 0 N N N 41.106 91.278  19.098 -1.731  1.170  -2.030 VAL 4 HG21 polymer 1 1 66 ? ? ? 
PRD_000231 H23 H23 H 0 0 N N N 40.884 92.147  20.654 -1.177  2.846  -2.260 VAL 4 HG22 polymer 1 1 67 ? ? ? 
PRD_000231 H24 H24 H 0 0 N N N 39.463 91.450  19.805 0.008   1.520  -2.181 VAL 4 HG23 polymer 1 1 68 ? ? ? 
PRD_000231 H25 H25 H 0 1 N N N 37.876 94.851  17.592 -2.955  0.820  1.352  FPR 5 H2   polymer 1 1 69 ? ? ? 
PRD_000231 H26 H26 H 0 1 N N N 38.103 86.882  17.060 -10.709 -0.001 1.260  FPR 5 H5   polymer 1 1 70 ? ? ? 
PRD_000231 H27 H27 H 0 1 N N N 38.154 85.030  15.440 -12.578 1.590  1.059  FPR 5 H6   polymer 1 1 71 ? ? ? 
PRD_000231 H28 H28 H 0 1 N N N 36.674 85.079  13.461 -12.946 2.797  -1.055 FPR 5 H7   polymer 1 1 72 ? ? ? 
PRD_000231 H29 H29 H 0 1 N N N 35.142 86.989  13.122 -11.445 2.414  -2.969 FPR 5 H8   polymer 1 1 73 ? ? ? 
PRD_000231 H30 H30 H 0 1 N N N 35.101 88.834  14.744 -9.575  0.824  -2.768 FPR 5 H9   polymer 1 1 74 ? ? ? 
PRD_000231 H31 H31 H 0 1 N N N 37.437 91.623  17.660 -6.268  -1.352 -0.971 FPR 5 H11  polymer 1 1 75 ? ? ? 
PRD_000231 H32 H32 H 0 0 N N N 35.762 91.422  18.278 -6.737  -1.690 0.712  FPR 5 H11A polymer 1 1 76 ? ? ? 
PRD_000231 H33 H33 H 0 1 N N N 33.967 97.459  19.200 -1.869  -3.960 3.220  FPR 5 HD2  polymer 1 1 77 ? ? ? 
PRD_000231 H34 H34 H 0 1 N N N 35.081 90.406  16.168 -7.838  0.528  0.852  FPR 5 H21  polymer 1 1 78 ? ? ? 
PRD_000231 H35 H35 H 0 0 N N N 36.725 90.663  15.492 -7.369  0.866  -0.832 FPR 5 H21A polymer 1 1 79 ? ? ? 
PRD_000231 H36 H36 H 0 1 N N N 37.622 89.256  17.383 -8.676  -1.100 -1.590 FPR 5 H31  polymer 1 1 80 ? ? ? 
PRD_000231 H37 H37 H 0 0 N N N 35.922 88.876  17.821 -9.144  -1.439 0.093  FPR 5 H31A polymer 1 1 81 ? ? ? 
PRD_000231 H38 H38 H 0 1 N N N 35.471 93.477  18.707 -3.779  -1.591 -0.154 FPR 5 HA   polymer 1 1 82 ? ? ? 
PRD_000231 H39 H39 H 0 1 N N N 35.778 95.809  16.819 -4.138  -1.106 2.837  FPR 5 HB2  polymer 1 1 83 ? ? ? 
PRD_000231 H40 H40 H 0 1 N N N 34.323 94.760  16.730 -4.933  -2.411 1.924  FPR 5 HB3  polymer 1 1 84 ? ? ? 
# 
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_000231 C1  O1  DOUB N N 1  
PRD_000231 C1  C2  SING N N 2  
PRD_000231 C2  H1  SING N N 3  
PRD_000231 C2  H2  SING N N 4  
PRD_000231 C2  H3  SING N N 5  
PRD_000231 N1  C3  SING N N 6  
PRD_000231 N1  H4  SING N N 7  
PRD_000231 C3  C4  SING N N 8  
PRD_000231 C3  C5  SING N N 9  
PRD_000231 C3  H5  SING N N 10 
PRD_000231 C4  O2  DOUB N N 11 
PRD_000231 C5  C6  SING N N 12 
PRD_000231 C5  H6  SING N N 13 
PRD_000231 C5  H7  SING N N 14 
PRD_000231 C6  O3  DOUB N N 15 
PRD_000231 C6  O4  SING N N 16 
PRD_000231 O4  H8  SING N N 17 
PRD_000231 N2  C7  SING N N 18 
PRD_000231 N2  H9  SING N N 19 
PRD_000231 C7  C8  SING N N 20 
PRD_000231 C7  C9  SING N N 21 
PRD_000231 C7  H10 SING N N 22 
PRD_000231 C8  O5  DOUB N N 23 
PRD_000231 C9  C10 SING N N 24 
PRD_000231 C9  H11 SING N N 25 
PRD_000231 C9  H12 SING N N 26 
PRD_000231 C10 C11 SING N N 27 
PRD_000231 C10 H13 SING N N 28 
PRD_000231 C10 H14 SING N N 29 
PRD_000231 C11 O6  DOUB N N 30 
PRD_000231 C11 O7  SING N N 31 
PRD_000231 O7  H15 SING N N 32 
PRD_000231 N3  C12 SING N N 33 
PRD_000231 N3  H16 SING N N 34 
PRD_000231 C12 C13 SING N N 35 
PRD_000231 C12 C14 SING N N 36 
PRD_000231 C12 H17 SING N N 37 
PRD_000231 C13 O8  DOUB N N 38 
PRD_000231 C14 C15 SING N N 39 
PRD_000231 C14 C16 SING N N 40 
PRD_000231 C14 H18 SING N N 41 
PRD_000231 C15 H19 SING N N 42 
PRD_000231 C15 H20 SING N N 43 
PRD_000231 C15 H21 SING N N 44 
PRD_000231 C16 H22 SING N N 45 
PRD_000231 C16 H23 SING N N 46 
PRD_000231 C16 H24 SING N N 47 
PRD_000231 N4  H25 SING N N 48 
PRD_000231 C17 C23 SING N N 49 
PRD_000231 C17 C27 SING N N 50 
PRD_000231 O9  C17 DOUB N N 51 
PRD_000231 C18 H26 SING N N 52 
PRD_000231 C19 C18 DOUB Y N 53 
PRD_000231 C19 H27 SING N N 54 
PRD_000231 C20 C19 SING Y N 55 
PRD_000231 C20 H28 SING N N 56 
PRD_000231 C21 C20 DOUB Y N 57 
PRD_000231 C21 C22 SING Y N 58 
PRD_000231 C21 H29 SING N N 59 
PRD_000231 C22 C26 DOUB Y N 60 
PRD_000231 C22 H30 SING N N 61 
PRD_000231 C23 H31 SING N N 62 
PRD_000231 C23 H32 SING N N 63 
PRD_000231 O10 H33 SING N N 64 
PRD_000231 C24 C23 SING N N 65 
PRD_000231 C24 C25 SING N N 66 
PRD_000231 C24 H34 SING N N 67 
PRD_000231 C24 H35 SING N N 68 
PRD_000231 O11 C29 DOUB N N 69 
PRD_000231 C25 H36 SING N N 70 
PRD_000231 C25 H37 SING N N 71 
PRD_000231 C26 C18 SING Y N 72 
PRD_000231 C26 C25 SING N N 73 
PRD_000231 C27 N4  SING N N 74 
PRD_000231 C27 H38 SING N N 75 
PRD_000231 C28 C27 SING N N 76 
PRD_000231 C28 C29 SING N N 77 
PRD_000231 C28 H39 SING N N 78 
PRD_000231 C28 H40 SING N N 79 
PRD_000231 C29 O10 SING N N 80 
PRD_000231 C1  N1  SING N N 81 
PRD_000231 C13 N4  SING N N 82 
PRD_000231 C4  N2  SING N N 83 
PRD_000231 C8  N3  SING N N 84 
# 
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_000231 SMILES           ACDLabs              12.01 "O=C(O)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CCCc1ccccc1)CC(=O)O)C(C)C)CCC(=O)O"                                                                                                                                                                          
PRD_000231 InChI            InChI                1.03  "InChI=1S/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41)" 
PRD_000231 InChIKey         InChI                1.03  NHHJXCJHJPGPEF-UHFFFAOYSA-N                                                                                                                                                                                                                                 
PRD_000231 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1"                                                                                                                                                         
PRD_000231 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)CCCc1ccccc1"                                                                                                                                                              
PRD_000231 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C"                                                                                                                                                        
PRD_000231 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCCc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)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_000231 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]-L-valinamide"                                                                                                 
PRD_000231 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-7-phenyl-heptanoic acid" 
# 
