data_PRDCC_001117
# 
_chem_comp.id                                    PRD_001117 
_chem_comp.name                                  "Peptide aldehyde inhibitor Ac-NSFSQ-H" 
_chem_comp.formula                               "C26 H39 N7 O10" 
_chem_comp.formula_weight                        609.629 
_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_001117 C1  C1  C 0 1 N N N 21.466 10.707 22.999 8.354   -2.277 -0.281 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_001117 O1  O1  O 0 1 N N N 20.505 11.054 23.685 7.969   -2.814 0.736  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_001117 C2  C2  C 0 1 N N N 22.505 11.702 22.531 9.391   -2.951 -1.142 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_001117 N1  N1  N 0 1 N N N 21.638 9.418  22.666 7.849   -1.082 -0.645 ASN 2 N    polymer 1 1 4  ? ? ? 
PRD_001117 C3  C3  C 0 1 N N S 21.318 8.906  21.326 6.761   -0.480 0.129  ASN 2 CA   polymer 1 1 5  ? ? ? 
PRD_001117 C4  C4  C 0 1 N N N 20.828 7.447  21.280 5.447   -1.082 -0.299 ASN 2 C    polymer 1 1 6  ? ? ? 
PRD_001117 O2  O2  O 0 1 N N N 21.460 6.564  21.875 5.423   -1.930 -1.165 ASN 2 O    polymer 1 1 7  ? ? ? 
PRD_001117 C5  C5  C 0 1 N N N 22.517 9.082  20.394 6.734   1.030  -0.117 ASN 2 CB   polymer 1 1 8  ? ? ? 
PRD_001117 C6  C6  C 0 1 N N N 22.121 9.658  19.071 7.990   1.652  0.436  ASN 2 CG   polymer 1 1 9  ? ? ? 
PRD_001117 O3  O3  O 0 1 N N N 21.872 10.861 18.948 8.777   0.974  1.063  ASN 2 OD1  polymer 1 1 10 ? ? ? 
PRD_001117 N2  N2  N 0 1 N N N 22.036 8.803  18.070 8.240   2.961  0.235  ASN 2 ND2  polymer 1 1 11 ? ? ? 
PRD_001117 N3  N3  N 0 1 N N N 19.717 7.223  20.557 4.300   -0.678 0.281  SER 3 N    polymer 1 1 12 ? ? ? 
PRD_001117 C7  C7  C 0 1 N N S 19.013 5.921  20.427 3.023   -1.263 -0.135 SER 3 CA   polymer 1 1 13 ? ? ? 
PRD_001117 C8  C8  C 0 1 N N N 18.832 5.125  21.754 1.907   -0.293 0.157  SER 3 C    polymer 1 1 14 ? ? ? 
PRD_001117 O4  O4  O 0 1 N N N 19.189 5.633  22.827 2.154   0.782  0.662  SER 3 O    polymer 1 1 15 ? ? ? 
PRD_001117 C9  C9  C 0 1 N N N 19.641 5.072  19.316 2.783   -2.563 0.636  SER 3 CB   polymer 1 1 16 ? ? ? 
PRD_001117 O5  O5  O 0 1 N N N 18.840 3.932  19.082 2.630   -2.271 2.026  SER 3 OG   polymer 1 1 17 ? ? ? 
PRD_001117 N4  N4  N 0 1 N N N 18.250 3.913  21.672 0.635   -0.619 -0.145 PHE 4 N    polymer 1 1 18 ? ? ? 
PRD_001117 C10 C10 C 0 1 N N S 18.023 2.971  22.829 -0.450  0.324  0.139  PHE 4 CA   polymer 1 1 19 ? ? ? 
PRD_001117 C11 C11 C 0 1 N N N 17.540 1.572  22.352 -1.743  -0.433 0.306  PHE 4 C    polymer 1 1 20 ? ? ? 
PRD_001117 O6  O6  O 0 1 N N N 16.325 1.302  22.312 -1.757  -1.641 0.199  PHE 4 O    polymer 1 1 21 ? ? ? 
PRD_001117 C12 C12 C 0 1 N N N 16.994 3.511  23.859 -0.584  1.311  -1.023 PHE 4 CB   polymer 1 1 22 ? ? ? 
PRD_001117 C13 C13 C 0 1 Y N N 17.589 4.289  25.004 0.663   2.153  -1.112 PHE 4 CG   polymer 1 1 23 ? ? ? 
PRD_001117 C14 C14 C 0 1 Y N N 17.451 5.682  25.061 1.725   1.735  -1.893 PHE 4 CD1  polymer 1 1 24 ? ? ? 
PRD_001117 C15 C15 C 0 1 Y N N 18.245 3.635  26.044 0.743   3.345  -0.418 PHE 4 CD2  polymer 1 1 25 ? ? ? 
PRD_001117 C16 C16 C 0 1 Y N N 17.994 6.420  26.119 2.868   2.507  -1.975 PHE 4 CE1  polymer 1 1 26 ? ? ? 
PRD_001117 C17 C17 C 0 1 Y N N 18.791 4.363  27.121 1.887   4.117  -0.500 PHE 4 CE2  polymer 1 1 27 ? ? ? 
PRD_001117 C18 C18 C 0 1 Y N N 18.665 5.759  27.157 2.951   3.697  -1.276 PHE 4 CZ   polymer 1 1 28 ? ? ? 
PRD_001117 N5  N5  N 0 1 N N N 18.477 0.687  21.999 -2.884  0.233  0.574  SER 5 N    polymer 1 1 29 ? ? ? 
PRD_001117 C19 C19 C 0 1 N N S 18.116 -0.651 21.502 -4.140  -0.503 0.736  SER 5 CA   polymer 1 1 30 ? ? ? 
PRD_001117 C20 C20 C 0 1 N N N 17.612 -1.589 22.612 -5.299  0.406  0.417  SER 5 C    polymer 1 1 31 ? ? ? 
PRD_001117 O7  O7  O 0 1 N N N 18.393 -2.074 23.437 -5.095  1.555  0.086  SER 5 O    polymer 1 1 32 ? ? ? 
PRD_001117 C21 C21 C 0 1 N N N 19.273 -1.286 20.711 -4.260  -0.994 2.180  SER 5 CB   polymer 1 1 33 ? ? ? 
PRD_001117 O8  O8  O 0 1 N N N 19.233 -0.946 19.327 -4.363  0.128  3.058  SER 5 OG   polymer 1 1 34 ? ? ? 
PRD_001117 C22 C22 C 0 1 N N N 14.944 -3.515 23.957 -8.061  1.634  1.433  ECC 6 C    polymer 1 1 35 ? ? ? 
PRD_001117 N6  N6  N 0 1 N N N 16.453 -1.830 23.076 -6.562  -0.058 0.499  ECC 6 N    polymer 1 1 36 ? ? ? 
PRD_001117 O9  O9  O 0 1 N N N 14.344 -3.963 25.176 -8.541  0.751  2.448  ECC 6 O    polymer 1 1 37 ? ? ? 
PRD_001117 C23 C23 C 0 1 N N S 15.415 -2.068 24.076 -7.688  0.826  0.188  ECC 6 CA   polymer 1 1 38 ? ? ? 
PRD_001117 C24 C24 C 0 1 N N N 14.257 -1.092 23.848 -8.889  -0.014 -0.252 ECC 6 CB   polymer 1 1 39 ? ? ? 
PRD_001117 C25 C25 C 0 1 N N N 12.791 0.605  24.949 -9.741  -1.553 -2.000 ECC 6 CD   polymer 1 1 40 ? ? ? 
PRD_001117 C26 C26 C 0 1 N N N 14.168 -0.016 24.928 -8.559  -0.726 -1.566 ECC 6 CG   polymer 1 1 41 ? ? ? 
PRD_001117 O10 O10 O 0 1 N N N 12.197 0.816  23.913 -10.749 -1.572 -1.325 ECC 6 OE1  polymer 1 1 42 ? ? ? 
PRD_001117 N7  N7  N 0 1 N N N 12.273 0.911  26.130 -9.679  -2.273 -3.138 ECC 6 NE2  polymer 1 1 43 ? ? ? 
PRD_001117 H1  H1  H 0 1 N N N 22.244 12.705 22.899 9.673   -3.903 -0.693 ACE 1 H1   polymer 1 1 44 ? ? ? 
PRD_001117 H2  H2  H 0 1 N N N 23.492 11.413 22.922 8.981   -3.126 -2.136 ACE 1 H2   polymer 1 1 45 ? ? ? 
PRD_001117 H3  H3  H 0 1 N N N 22.535 11.711 21.431 10.270  -2.311 -1.219 ACE 1 H3   polymer 1 1 46 ? ? ? 
PRD_001117 H4  H4  H 0 1 N N N 21.996 8.785  23.353 8.207   -0.620 -1.419 ASN 2 H    polymer 1 1 47 ? ? ? 
PRD_001117 H5  H5  H 0 1 N N N 20.505 9.526  20.920 6.920   -0.672 1.190  ASN 2 HA   polymer 1 1 48 ? ? ? 
PRD_001117 H6  H6  H 0 1 N N N 23.242 9.757  20.872 6.675   1.222  -1.188 ASN 2 HB2  polymer 1 1 49 ? ? ? 
PRD_001117 H7  H7  H 0 1 N N N 22.984 8.100  20.228 5.865   1.464  0.378  ASN 2 HB3  polymer 1 1 50 ? ? ? 
PRD_001117 H8  H8  H 0 0 N N N 21.760 9.121  17.163 7.610   3.503  -0.266 ASN 2 HD21 polymer 1 1 51 ? ? ? 
PRD_001117 H9  H9  H 0 0 N N N 22.248 7.837  18.218 9.048   3.361  0.591  ASN 2 HD22 polymer 1 1 52 ? ? ? 
PRD_001117 H10 H10 H 0 1 N N N 19.330 8.002  20.063 4.319   0.001  0.974  SER 3 H    polymer 1 1 53 ? ? ? 
PRD_001117 H11 H11 H 0 1 N N N 17.994 6.155  20.084 3.051   -1.474 -1.204 SER 3 HA   polymer 1 1 54 ? ? ? 
PRD_001117 H12 H12 H 0 1 N N N 19.709 5.668  18.394 1.878   -3.044 0.264  SER 3 HB2  polymer 1 1 55 ? ? ? 
PRD_001117 H13 H13 H 0 1 N N N 20.649 4.755  19.623 3.633   -3.230 0.496  SER 3 HB3  polymer 1 1 56 ? ? ? 
PRD_001117 H14 H14 H 0 1 N N N 19.230 3.406  18.393 2.474   -3.050 2.577  SER 3 HG   polymer 1 1 57 ? ? ? 
PRD_001117 H15 H15 H 0 1 N N N 17.943 3.612  20.769 0.437   -1.479 -0.549 PHE 4 H    polymer 1 1 58 ? ? ? 
PRD_001117 H16 H16 H 0 1 N N N 18.980 2.833  23.353 -0.227  0.869  1.056  PHE 4 HA   polymer 1 1 59 ? ? ? 
PRD_001117 H17 H17 H 0 1 N N N 16.292 4.170  23.327 -0.718  0.761  -1.954 PHE 4 HB2  polymer 1 1 60 ? ? ? 
PRD_001117 H18 H18 H 0 1 N N N 16.447 2.653  24.277 -1.446  1.956  -0.854 PHE 4 HB3  polymer 1 1 61 ? ? ? 
PRD_001117 H19 H19 H 0 1 N N N 16.917 6.195  24.275 1.661   0.805  -2.438 PHE 4 HD1  polymer 1 1 62 ? ? ? 
PRD_001117 H20 H20 H 0 1 N N N 18.336 2.559  26.025 -0.088  3.674  0.189  PHE 4 HD2  polymer 1 1 63 ? ? ? 
PRD_001117 H21 H21 H 0 1 N N N 17.896 7.495  26.136 3.698   2.180  -2.584 PHE 4 HE1  polymer 1 1 64 ? ? ? 
PRD_001117 H22 H22 H 0 1 N N N 19.306 3.846  27.917 1.949   5.049  0.042  PHE 4 HE2  polymer 1 1 65 ? ? ? 
PRD_001117 H23 H23 H 0 1 N N N 19.082 6.321  27.979 3.844   4.300  -1.340 PHE 4 HZ   polymer 1 1 66 ? ? ? 
PRD_001117 H24 H24 H 0 1 N N N 19.442 0.938  22.074 -2.873  1.199  0.659  SER 5 H    polymer 1 1 67 ? ? ? 
PRD_001117 H25 H25 H 0 1 N N N 17.283 -0.525 20.794 -4.151  -1.357 0.059  SER 5 HA   polymer 1 1 68 ? ? ? 
PRD_001117 H26 H26 H 0 1 N N N 20.226 -0.935 21.134 -5.150  -1.616 2.279  SER 5 HB2  polymer 1 1 69 ? ? ? 
PRD_001117 H27 H27 H 0 1 N N N 19.210 -2.380 20.809 -3.378  -1.579 2.439  SER 5 HB3  polymer 1 1 70 ? ? ? 
PRD_001117 H28 H28 H 0 1 N N N 19.962 -1.357 18.878 -4.442  -0.109 3.992  SER 5 HG   polymer 1 1 71 ? ? ? 
PRD_001117 H29 H29 H 0 1 N Y N 14.205 -3.587 23.145 -8.839  2.354  1.179  ECC 6 H1   polymer 1 1 72 ? ? ? 
PRD_001117 H30 H30 H 0 1 N N N 15.807 -4.156 23.725 -7.181  2.164  1.799  ECC 6 HAA  polymer 1 1 73 ? ? ? 
PRD_001117 H31 H31 H 0 1 N N N 15.922 -1.900 22.232 -6.725  -0.977 0.763  ECC 6 H    polymer 1 1 74 ? ? ? 
PRD_001117 H32 H32 H 0 1 N N N 14.060 -4.864 25.077 -8.797  1.196  3.268  ECC 6 HO   polymer 1 1 75 ? ? ? 
PRD_001117 H33 H33 H 0 1 N N N 15.824 -1.907 25.084 -7.406  1.506  -0.615 ECC 6 HA   polymer 1 1 76 ? ? ? 
PRD_001117 H34 H34 H 0 1 N N N 14.398 -0.601 22.874 -9.116  -0.754 0.515  ECC 6 HB   polymer 1 1 77 ? ? ? 
PRD_001117 H35 H35 H 0 1 N N N 13.315 -1.660 23.840 -9.752  0.635  -0.398 ECC 6 HBA  polymer 1 1 78 ? ? ? 
PRD_001117 H36 H36 H 0 1 N N N 14.375 -0.470 25.908 -8.332  0.014  -2.333 ECC 6 HG   polymer 1 1 79 ? ? ? 
PRD_001117 H37 H37 H 0 1 N N N 14.914 0.766  24.722 -7.695  -1.375 -1.420 ECC 6 HGA  polymer 1 1 80 ? ? ? 
PRD_001117 H38 H38 H 0 0 N N N 11.366 1.329  26.185 -8.873  -2.258 -3.677 ECC 6 HNE2 polymer 1 1 81 ? ? ? 
PRD_001117 H39 H39 H 0 0 N N N 12.789 0.724  26.966 -10.440 -2.805 -3.417 ECC 6 HNEA polymer 1 1 82 ? ? ? 
# 
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_001117 C1  O1  DOUB N N 1  
PRD_001117 C1  C2  SING N N 2  
PRD_001117 C2  H1  SING N N 3  
PRD_001117 C2  H2  SING N N 4  
PRD_001117 C2  H3  SING N N 5  
PRD_001117 N1  C3  SING N N 6  
PRD_001117 N1  H4  SING N N 7  
PRD_001117 C3  C4  SING N N 8  
PRD_001117 C3  C5  SING N N 9  
PRD_001117 C3  H5  SING N N 10 
PRD_001117 C4  O2  DOUB N N 11 
PRD_001117 C5  C6  SING N N 12 
PRD_001117 C5  H6  SING N N 13 
PRD_001117 C5  H7  SING N N 14 
PRD_001117 C6  O3  DOUB N N 15 
PRD_001117 C6  N2  SING N N 16 
PRD_001117 N2  H8  SING N N 17 
PRD_001117 N2  H9  SING N N 18 
PRD_001117 N3  C7  SING N N 19 
PRD_001117 N3  H10 SING N N 20 
PRD_001117 C7  C8  SING N N 21 
PRD_001117 C7  C9  SING N N 22 
PRD_001117 C7  H11 SING N N 23 
PRD_001117 C8  O4  DOUB N N 24 
PRD_001117 C9  O5  SING N N 25 
PRD_001117 C9  H12 SING N N 26 
PRD_001117 C9  H13 SING N N 27 
PRD_001117 O5  H14 SING N N 28 
PRD_001117 N4  C10 SING N N 29 
PRD_001117 N4  H15 SING N N 30 
PRD_001117 C10 C11 SING N N 31 
PRD_001117 C10 C12 SING N N 32 
PRD_001117 C10 H16 SING N N 33 
PRD_001117 C11 O6  DOUB N N 34 
PRD_001117 C12 C13 SING N N 35 
PRD_001117 C12 H17 SING N N 36 
PRD_001117 C12 H18 SING N N 37 
PRD_001117 C13 C14 DOUB Y N 38 
PRD_001117 C13 C15 SING Y N 39 
PRD_001117 C14 C16 SING Y N 40 
PRD_001117 C14 H19 SING N N 41 
PRD_001117 C15 C17 DOUB Y N 42 
PRD_001117 C15 H20 SING N N 43 
PRD_001117 C16 C18 DOUB Y N 44 
PRD_001117 C16 H21 SING N N 45 
PRD_001117 C17 C18 SING Y N 46 
PRD_001117 C17 H22 SING N N 47 
PRD_001117 C18 H23 SING N N 48 
PRD_001117 N5  C19 SING N N 49 
PRD_001117 N5  H24 SING N N 50 
PRD_001117 C19 C20 SING N N 51 
PRD_001117 C19 C21 SING N N 52 
PRD_001117 C19 H25 SING N N 53 
PRD_001117 C20 O7  DOUB N N 54 
PRD_001117 C21 O8  SING N N 55 
PRD_001117 C21 H26 SING N N 56 
PRD_001117 C21 H27 SING N N 57 
PRD_001117 O8  H28 SING N N 58 
PRD_001117 C22 C23 SING N N 59 
PRD_001117 C22 O9  SING N N 60 
PRD_001117 C22 H29 SING N N 61 
PRD_001117 C22 H30 SING N N 62 
PRD_001117 N6  C23 SING N N 63 
PRD_001117 N6  H31 SING N N 64 
PRD_001117 O9  H32 SING N N 65 
PRD_001117 C24 C23 SING N N 66 
PRD_001117 C23 H33 SING N N 67 
PRD_001117 C24 C26 SING N N 68 
PRD_001117 C24 H34 SING N N 69 
PRD_001117 C24 H35 SING N N 70 
PRD_001117 O10 C25 DOUB N N 71 
PRD_001117 C26 C25 SING N N 72 
PRD_001117 C25 N7  SING N N 73 
PRD_001117 C26 H36 SING N N 74 
PRD_001117 C26 H37 SING N N 75 
PRD_001117 N7  H38 SING N N 76 
PRD_001117 N7  H39 SING N N 77 
PRD_001117 C1  N1  SING N N 78 
PRD_001117 C4  N3  SING N N 79 
PRD_001117 C8  N4  SING N N 80 
PRD_001117 C11 N5  SING N N 81 
PRD_001117 C20 N6  SING N N 82 
# 
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_001117 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)N)CO)Cc1ccccc1)CO)CO"                                                                                                                                                                                               
PRD_001117 InChI            InChI                1.03  "InChI=1S/C26H39N7O10/c1-14(37)29-18(10-22(28)39)24(41)33-20(13-36)26(43)31-17(9-15-5-3-2-4-6-15)23(40)32-19(12-35)25(42)30-16(11-34)7-8-21(27)38/h2-6,16-20,34-36H,7-13H2,1H3,(H2,27,38)(H2,28,39)(H,29,37)(H,30,42)(H,31,43)(H,32,40)(H,33,41)/t16-,17-,18+,19+,20+/m1/s1" 
PRD_001117 InChIKey         InChI                1.03  LWVNNXRFRKURJV-SLHNCBLASA-N                                                                                                                                                                                                                                                  
PRD_001117 SMILES_CANONICAL CACTVS               3.370 "CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)CCC(N)=O"                                                                                                                                                                       
PRD_001117 SMILES           CACTVS               3.370 "CC(=O)N[CH](CC(N)=O)C(=O)N[CH](CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CO)C(=O)N[CH](CO)CCC(N)=O"                                                                                                                                                                                
PRD_001117 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)CO"                                                                                                                                                                      
PRD_001117 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)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_001117 "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-acetyl-L-asparaginyl-L-seryl-L-phenylalanyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-serinamide"                                                                                                                                                 
PRD_001117 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanediamide" 
# 
