data_PRDCC_001118
# 
_chem_comp.id                                    PRD_001118 
_chem_comp.name                                  "Peptide aldehyde inhibitor Ac-DSFDQ-H" 
_chem_comp.formula                               "C27 H38 N6 O12" 
_chem_comp.formula_weight                        638.624 
_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_001118 C1  C1  C 0 1 N N N 21.618 10.672 20.259 7.819  -3.025 0.046  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_001118 O1  O1  O 0 1 N N N 20.895 11.167 19.384 7.367  -3.353 1.122  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_001118 C2  C2  C 0 1 N N N 22.936 11.310 20.642 8.717  -3.968 -0.713 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_001118 N1  N1  N 0 1 N N N 21.265 9.583  20.951 7.514  -1.820 -0.475 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_001118 C3  C3  C 0 1 N N S 21.434 8.415  20.401 6.555  -0.948 0.209  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_001118 C4  C4  C 0 1 N N N 20.127 7.647  20.585 5.152  -1.372 -0.143 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_001118 O2  O2  O 0 1 N N N 19.295 8.008  21.424 4.971  -2.310 -0.890 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_001118 C5  C5  C 0 1 N N N 22.551 7.745  21.218 6.777  0.499  -0.234 ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_001118 C6  C6  C 0 1 N N N 23.933 7.875  20.567 8.129  0.968  0.239  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_001118 O3  O3  O 0 1 N N N 24.018 8.085  19.334 8.800  0.257  0.949  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_001118 O4  O4  O 0 1 N N N 24.940 7.750  21.299 8.588  2.174  -0.130 ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_001118 N2  N2  N 0 1 N N N 19.957 6.591  19.790 4.099  -0.709 0.374  SER 3 N    polymer 1 1 12 ? ? ? 
PRD_001118 C7  C7  C 0 1 N N S 18.815 5.670  19.896 2.735  -1.120 0.032  SER 3 CA   polymer 1 1 13 ? ? ? 
PRD_001118 C8  C8  C 0 1 N N N 19.120 4.490  20.836 1.802  0.053  0.189  SER 3 C    polymer 1 1 14 ? ? ? 
PRD_001118 O5  O5  O 0 1 N N N 20.255 4.340  21.294 2.234  1.127  0.550  SER 3 O    polymer 1 1 15 ? ? ? 
PRD_001118 C9  C9  C 0 1 N N N 18.435 5.154  18.505 2.295  -2.250 0.966  SER 3 CB   polymer 1 1 16 ? ? ? 
PRD_001118 O6  O6  O 0 1 N N N 19.586 4.765  17.770 2.217  -1.758 2.305  SER 3 OG   polymer 1 1 17 ? ? ? 
PRD_001118 N3  N3  N 0 1 N N N 18.112 3.658  21.125 0.488  -0.092 -0.073 PHE 4 N    polymer 1 1 18 ? ? ? 
PRD_001118 C10 C10 C 0 1 N N S 18.290 2.528  22.052 -0.419 1.049  0.079  PHE 4 CA   polymer 1 1 19 ? ? ? 
PRD_001118 C11 C11 C 0 1 N N N 17.453 1.299  21.686 -1.816 0.548  0.338  PHE 4 C    polymer 1 1 20 ? ? ? 
PRD_001118 O7  O7  O 0 1 N N N 16.220 1.326  21.761 -2.034 -0.644 0.390  PHE 4 O    polymer 1 1 21 ? ? ? 
PRD_001118 C12 C12 C 0 1 N N N 17.998 2.950  23.504 -0.406 1.885  -1.202 PHE 4 CB   polymer 1 1 22 ? ? ? 
PRD_001118 C13 C13 C 0 1 Y N N 18.811 2.201  24.542 0.962  2.486  -1.395 PHE 4 CG   polymer 1 1 23 ? ? ? 
PRD_001118 C14 C14 C 0 1 Y N N 19.730 2.880  25.345 1.925  1.798  -2.110 PHE 4 CD1  polymer 1 1 24 ? ? ? 
PRD_001118 C15 C15 C 0 1 Y N N 18.660 0.824  24.723 1.253  3.729  -0.863 PHE 4 CD2  polymer 1 1 25 ? ? ? 
PRD_001118 C16 C16 C 0 1 Y N N 20.483 2.200  26.314 3.180  2.350  -2.287 PHE 4 CE1  polymer 1 1 26 ? ? ? 
PRD_001118 C17 C17 C 0 1 Y N N 19.417 0.140  25.681 2.508  4.280  -1.040 PHE 4 CE2  polymer 1 1 27 ? ? ? 
PRD_001118 C18 C18 C 0 1 Y N N 20.327 0.831  26.478 3.472  3.590  -1.750 PHE 4 CZ   polymer 1 1 28 ? ? ? 
PRD_001118 N4  N4  N 0 1 N N N 18.147 0.219  21.326 -2.825 1.425  0.511  ASP 5 N    polymer 1 1 29 ? ? ? 
PRD_001118 C19 C19 C 0 1 N N S 17.519 -1.045 20.933 -4.161 0.944  0.873  ASP 5 CA   polymer 1 1 30 ? ? ? 
PRD_001118 C20 C20 C 0 1 N N N 17.017 -1.852 22.141 -4.881 0.482  -0.367 ASP 5 C    polymer 1 1 31 ? ? ? 
PRD_001118 O8  O8  O 0 1 N N N 17.209 -3.074 22.218 -4.334 0.549  -1.447 ASP 5 O    polymer 1 1 32 ? ? ? 
PRD_001118 C21 C21 C 0 1 N N N 18.488 -1.881 20.075 -4.951 2.077  1.531  ASP 5 CB   polymer 1 1 33 ? ? ? 
PRD_001118 C22 C22 C 0 1 N N N 18.696 -1.303 18.667 -4.306 2.444  2.842  ASP 5 CG   polymer 1 1 34 ? ? ? 
PRD_001118 O9  O9  O 0 1 N N N 17.710 -1.126 17.914 -3.270 1.917  3.175  ASP 5 OD1  polymer 1 1 35 ? ? ? 
PRD_001118 O10 O10 O 0 1 N N N 19.862 -1.049 18.301 -4.882 3.355  3.642  ASP 5 OD2  polymer 1 1 36 ? ? ? 
PRD_001118 C23 C23 C 0 1 N N N 14.492 -3.671 23.833 -7.507 0.745  -2.157 ECC 6 C    polymer 1 1 37 ? ? ? 
PRD_001118 N5  N5  N 0 1 N N N 15.910 -1.918 22.881 -6.135 -0.004 -0.276 ECC 6 N    polymer 1 1 38 ? ? ? 
PRD_001118 O11 O11 O 0 1 N N N 15.279 -4.607 23.813 -8.525 1.266  -1.300 ECC 6 O    polymer 1 1 39 ? ? ? 
PRD_001118 C24 C24 C 0 1 N N S 14.954 -2.224 23.937 -6.836 -0.453 -1.482 ECC 6 CA   polymer 1 1 40 ? ? ? 
PRD_001118 C25 C25 C 0 1 N N N 13.731 -1.314 23.800 -7.899 -1.485 -1.100 ECC 6 CB   polymer 1 1 41 ? ? ? 
PRD_001118 C26 C26 C 0 1 N N N 12.508 0.698  24.464 -8.265 -3.751 -0.163 ECC 6 CD   polymer 1 1 42 ? ? ? 
PRD_001118 C27 C27 C 0 1 N N N 13.895 0.081  24.405 -7.218 -2.735 -0.540 ECC 6 CG   polymer 1 1 43 ? ? ? 
PRD_001118 O12 O12 O 0 1 N N N 11.835 0.824  23.448 -9.440 -3.501 -0.327 ECC 6 OE1  polymer 1 1 44 ? ? ? 
PRD_001118 N6  N6  N 0 1 N N N 12.072 1.067  25.667 -7.895 -4.939 0.356  ECC 6 NE2  polymer 1 1 45 ? ? ? 
PRD_001118 H1  H1  H 0 1 N N N 23.095 12.215 20.037 8.845  -4.887 -0.141 ACE 1 H1   polymer 1 1 46 ? ? ? 
PRD_001118 H2  H2  H 0 1 N N N 22.916 11.581 21.708 8.267  -4.201 -1.678 ACE 1 H2   polymer 1 1 47 ? ? ? 
PRD_001118 H3  H3  H 0 1 N N N 23.755 10.598 20.460 9.689  -3.499 -0.868 ACE 1 H3   polymer 1 1 48 ? ? ? 
PRD_001118 H4  H4  H 0 1 N N N 20.880 9.664  21.870 7.929  -1.530 -1.302 ASP 2 H    polymer 1 1 49 ? ? ? 
PRD_001118 H5  H5  H 0 1 N N N 21.710 8.454  19.337 6.699  -1.025 1.286  ASP 2 HA   polymer 1 1 50 ? ? ? 
PRD_001118 H6  H6  H 0 1 N N N 22.587 8.214  22.212 6.732  0.558  -1.321 ASP 2 HB2  polymer 1 1 51 ? ? ? 
PRD_001118 H7  H7  H 0 1 N N N 22.314 6.676  21.325 6.002  1.133  0.197  ASP 2 HB3  polymer 1 1 52 ? ? ? 
PRD_001118 H8  H8  H 0 1 N N N 25.727 7.839  20.774 9.461  2.431  0.198  ASP 2 HD2  polymer 1 1 53 ? ? ? 
PRD_001118 H9  H9  H 0 1 N N N 20.643 6.415  19.084 4.244  0.041  0.972  SER 3 H    polymer 1 1 54 ? ? ? 
PRD_001118 H10 H10 H 0 1 N N N 17.953 6.217  20.305 2.709  -1.470 -0.999 SER 3 HA   polymer 1 1 55 ? ? ? 
PRD_001118 H11 H11 H 0 1 N N N 17.768 4.286  18.614 1.316  -2.617 0.656  SER 3 HB2  polymer 1 1 56 ? ? ? 
PRD_001118 H12 H12 H 0 1 N N N 17.912 5.951  17.957 3.019  -3.063 0.919  SER 3 HB3  polymer 1 1 57 ? ? ? 
PRD_001118 H13 H13 H 0 1 N N N 19.323 4.450  16.913 1.943  -2.422 2.953  SER 3 HG   polymer 1 1 58 ? ? ? 
PRD_001118 H14 H14 H 0 1 N N N 17.218 3.807  20.702 0.143  -0.951 -0.362 PHE 4 H    polymer 1 1 59 ? ? ? 
PRD_001118 H15 H15 H 0 1 N N N 19.346 2.223  22.012 -0.092 1.664  0.918  PHE 4 HA   polymer 1 1 60 ? ? ? 
PRD_001118 H16 H16 H 0 1 N N N 18.217 4.023  23.602 -0.646 1.249  -2.054 PHE 4 HB2  polymer 1 1 61 ? ? ? 
PRD_001118 H17 H17 H 0 1 N N N 16.931 2.773  23.707 -1.145 2.682  -1.123 PHE 4 HB3  polymer 1 1 62 ? ? ? 
PRD_001118 H18 H18 H 0 1 N N N 19.863 3.944  25.218 1.697  0.830  -2.529 PHE 4 HD1  polymer 1 1 63 ? ? ? 
PRD_001118 H19 H19 H 0 1 N N N 17.951 0.281  24.116 0.499  4.268  -0.309 PHE 4 HD2  polymer 1 1 64 ? ? ? 
PRD_001118 H20 H20 H 0 1 N N N 21.184 2.742  26.932 3.933  1.812  -2.845 PHE 4 HE1  polymer 1 1 65 ? ? ? 
PRD_001118 H21 H21 H 0 1 N N N 19.295 -0.926 25.803 2.734  5.251  -0.625 PHE 4 HE2  polymer 1 1 66 ? ? ? 
PRD_001118 H22 H22 H 0 1 N N N 20.908 0.304  27.220 4.453  4.021  -1.888 PHE 4 HZ   polymer 1 1 67 ? ? ? 
PRD_001118 H23 H23 H 0 1 N N N 19.145 0.274  21.324 -2.667 2.375  0.396  ASP 5 H    polymer 1 1 68 ? ? ? 
PRD_001118 H24 H24 H 0 1 N N N 16.644 -0.814 20.307 -4.070 0.111  1.571  ASP 5 HA   polymer 1 1 69 ? ? ? 
PRD_001118 H25 H25 H 0 1 N N N 19.462 -1.921 20.585 -4.955 2.946  0.873  ASP 5 HB2  polymer 1 1 70 ? ? ? 
PRD_001118 H26 H26 H 0 1 N N N 18.082 -2.899 19.979 -5.975 1.750  1.708  ASP 5 HB3  polymer 1 1 71 ? ? ? 
PRD_001118 H27 H27 H 0 1 N N N 19.850 -0.721 17.409 -4.431 3.558  4.473  ASP 5 HD2  polymer 1 1 72 ? ? ? 
PRD_001118 H28 H28 H 0 1 N Y N 13.831 -3.845 24.695 -7.953 0.428  -3.100 ECC 6 H1   polymer 1 1 73 ? ? ? 
PRD_001118 H29 H29 H 0 1 N N N 13.909 -3.741 22.903 -6.763 1.518  -2.349 ECC 6 HAA  polymer 1 1 74 ? ? ? 
PRD_001118 H30 H30 H 0 1 N N N 15.312 -1.367 22.299 -6.573 -0.058 0.587  ECC 6 H    polymer 1 1 75 ? ? ? 
PRD_001118 H31 H31 H 0 1 N N N 16.053 -4.360 23.322 -8.994 2.029  -1.664 ECC 6 HO   polymer 1 1 76 ? ? ? 
PRD_001118 H32 H32 H 0 1 N N N 15.415 -2.061 24.923 -6.122 -0.905 -2.171 ECC 6 HA   polymer 1 1 77 ? ? ? 
PRD_001118 H33 H33 H 0 1 N N N 13.510 -1.198 22.729 -8.561 -1.062 -0.345 ECC 6 HB   polymer 1 1 78 ? ? ? 
PRD_001118 H34 H34 H 0 1 N N N 12.882 -1.805 24.299 -8.479 -1.752 -1.983 ECC 6 HBA  polymer 1 1 79 ? ? ? 
PRD_001118 H35 H35 H 0 1 N N N 14.320 0.008  25.417 -6.556 -3.158 -1.295 ECC 6 HG   polymer 1 1 80 ? ? ? 
PRD_001118 H36 H36 H 0 1 N N N 14.555 0.693  23.773 -6.637 -2.467 0.343  ECC 6 HGA  polymer 1 1 81 ? ? ? 
PRD_001118 H37 H37 H 0 0 N N N 11.160 1.466  25.768 -6.955 -5.140 0.487  ECC 6 HNE2 polymer 1 1 82 ? ? ? 
PRD_001118 H38 H38 H 0 0 N N N 12.656 0.945  26.470 -8.569 -5.593 0.598  ECC 6 HNEA polymer 1 1 83 ? ? ? 
# 
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_001118 C1  O1  DOUB N N 1  
PRD_001118 C1  C2  SING N N 2  
PRD_001118 C2  H1  SING N N 3  
PRD_001118 C2  H2  SING N N 4  
PRD_001118 C2  H3  SING N N 5  
PRD_001118 N1  C3  SING N N 6  
PRD_001118 N1  H4  SING N N 7  
PRD_001118 C3  C4  SING N N 8  
PRD_001118 C3  C5  SING N N 9  
PRD_001118 C3  H5  SING N N 10 
PRD_001118 C4  O2  DOUB N N 11 
PRD_001118 C5  C6  SING N N 12 
PRD_001118 C5  H6  SING N N 13 
PRD_001118 C5  H7  SING N N 14 
PRD_001118 C6  O3  DOUB N N 15 
PRD_001118 C6  O4  SING N N 16 
PRD_001118 O4  H8  SING N N 17 
PRD_001118 N2  C7  SING N N 18 
PRD_001118 N2  H9  SING N N 19 
PRD_001118 C7  C8  SING N N 20 
PRD_001118 C7  C9  SING N N 21 
PRD_001118 C7  H10 SING N N 22 
PRD_001118 C8  O5  DOUB N N 23 
PRD_001118 C9  O6  SING N N 24 
PRD_001118 C9  H11 SING N N 25 
PRD_001118 C9  H12 SING N N 26 
PRD_001118 O6  H13 SING N N 27 
PRD_001118 N3  C10 SING N N 28 
PRD_001118 N3  H14 SING N N 29 
PRD_001118 C10 C11 SING N N 30 
PRD_001118 C10 C12 SING N N 31 
PRD_001118 C10 H15 SING N N 32 
PRD_001118 C11 O7  DOUB N N 33 
PRD_001118 C12 C13 SING N N 34 
PRD_001118 C12 H16 SING N N 35 
PRD_001118 C12 H17 SING N N 36 
PRD_001118 C13 C14 DOUB Y N 37 
PRD_001118 C13 C15 SING Y N 38 
PRD_001118 C14 C16 SING Y N 39 
PRD_001118 C14 H18 SING N N 40 
PRD_001118 C15 C17 DOUB Y N 41 
PRD_001118 C15 H19 SING N N 42 
PRD_001118 C16 C18 DOUB Y N 43 
PRD_001118 C16 H20 SING N N 44 
PRD_001118 C17 C18 SING Y N 45 
PRD_001118 C17 H21 SING N N 46 
PRD_001118 C18 H22 SING N N 47 
PRD_001118 N4  C19 SING N N 48 
PRD_001118 N4  H23 SING N N 49 
PRD_001118 C19 C20 SING N N 50 
PRD_001118 C19 C21 SING N N 51 
PRD_001118 C19 H24 SING N N 52 
PRD_001118 C20 O8  DOUB N N 53 
PRD_001118 C21 C22 SING N N 54 
PRD_001118 C21 H25 SING N N 55 
PRD_001118 C21 H26 SING N N 56 
PRD_001118 C22 O9  DOUB N N 57 
PRD_001118 C22 O10 SING N N 58 
PRD_001118 O10 H27 SING N N 59 
PRD_001118 C23 C24 SING N N 60 
PRD_001118 C23 O11 SING N N 61 
PRD_001118 C23 H28 SING N N 62 
PRD_001118 C23 H29 SING N N 63 
PRD_001118 N5  C24 SING N N 64 
PRD_001118 N5  H30 SING N N 65 
PRD_001118 O11 H31 SING N N 66 
PRD_001118 C25 C24 SING N N 67 
PRD_001118 C24 H32 SING N N 68 
PRD_001118 C25 C27 SING N N 69 
PRD_001118 C25 H33 SING N N 70 
PRD_001118 C25 H34 SING N N 71 
PRD_001118 O12 C26 DOUB N N 72 
PRD_001118 C27 C26 SING N N 73 
PRD_001118 C26 N6  SING N N 74 
PRD_001118 C27 H35 SING N N 75 
PRD_001118 C27 H36 SING N N 76 
PRD_001118 N6  H37 SING N N 77 
PRD_001118 N6  H38 SING N N 78 
PRD_001118 C1  N1  SING N N 79 
PRD_001118 C4  N2  SING N N 80 
PRD_001118 C8  N3  SING N N 81 
PRD_001118 C11 N4  SING N N 82 
PRD_001118 C20 N5  SING N N 83 
# 
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_001118 SMILES           ACDLabs              12.01 "O=C(N)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CO)Cc1ccccc1)CC(=O)O)CO"                                                                                                                                                                                                        
PRD_001118 InChI            InChI                1.03  "InChI=1S/C27H38N6O12/c1-14(36)29-18(10-22(38)39)26(44)33-20(13-35)27(45)31-17(9-15-5-3-2-4-6-15)25(43)32-19(11-23(40)41)24(42)30-16(12-34)7-8-21(28)37/h2-6,16-20,34-35H,7-13H2,1H3,(H2,28,37)(H,29,36)(H,30,42)(H,31,45)(H,32,43)(H,33,44)(H,38,39)(H,40,41)/t16-,17-,18+,19+,20+/m1/s1" 
PRD_001118 InChIKey         InChI                1.03  HYACKLDVAOZFRF-SLHNCBLASA-N                                                                                                                                                                                                                                                                
PRD_001118 SMILES_CANONICAL CACTVS               3.370 "CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CO)CCC(N)=O"                                                                                                                                                                                
PRD_001118 SMILES           CACTVS               3.370 "CC(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)CCC(N)=O"                                                                                                                                                                                         
PRD_001118 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)CO"                                                                                                                                                                               
PRD_001118 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)CO"                                                                                                                                                                                                        
# 
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_001118 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-seryl-L-phenylalanyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-alpha-asparagine"                                                                                                                                                                        
PRD_001118 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid" 
# 
