data_PRDCC_000242
# 
_chem_comp.id                                    PRD_000242 
_chem_comp.name                                  "N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-hydroxypropyl]-L-phenylalaninamide" 
_chem_comp.formula                               "C32 H43 F N4 O7" 
_chem_comp.formula_weight                        614.705 
_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_000242 C1  C1  C 0 1 N N N -7.759  -10.509 41.482 6.621  0.475  0.476  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000242 O1  O1  O 0 1 N N N -8.333  -9.423  41.579 5.967  0.208  1.462  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000242 C2  C2  C 0 1 N N N -8.376  -11.765 42.067 7.913  1.238  0.614  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000242 N1  N1  N 0 1 N N N -6.583  -10.665 40.878 6.195  0.086  -0.742 LEU 2 N    polymer 1 1 4  ? ? ? 
PRD_000242 C3  C3  C 0 1 N N S -5.892  -9.563  40.210 4.942  -0.661 -0.875 LEU 2 CA   polymer 1 1 5  ? ? ? 
PRD_000242 C4  C4  C 0 1 N N N -6.424  -9.333  38.801 3.803  0.168  -0.340 LEU 2 C    polymer 1 1 6  ? ? ? 
PRD_000242 O2  O2  O 0 1 N N N -6.542  -10.277 38.014 4.027  1.085  0.421  LEU 2 O    polymer 1 1 7  ? ? ? 
PRD_000242 C5  C5  C 0 1 N N N -4.386  -9.823  40.161 5.039  -1.967 -0.083 LEU 2 CB   polymer 1 1 8  ? ? ? 
PRD_000242 C6  C6  C 0 1 N N N -3.585  -9.413  41.395 6.113  -2.862 -0.704 LEU 2 CG   polymer 1 1 9  ? ? ? 
PRD_000242 C7  C7  C 0 1 N N N -2.274  -10.175 41.455 6.298  -4.111 0.159  LEU 2 CD1  polymer 1 1 10 ? ? ? 
PRD_000242 C8  C8  C 0 1 N N N -3.352  -7.908  41.398 5.679  -3.275 -2.112 LEU 2 CD2  polymer 1 1 11 ? ? ? 
PRD_000242 N2  N2  N 0 1 N N N -6.738  -8.074  38.498 2.537  -0.110 -0.706 PHE 3 N    polymer 1 1 12 ? ? ? 
PRD_000242 C9  C9  C 0 1 N N S -7.287  -7.676  37.200 1.430  0.696  -0.186 PHE 3 CA   polymer 1 1 13 ? ? ? 
PRD_000242 C10 C10 C 0 1 N N N -6.457  -6.566  36.559 0.161  -0.117 -0.209 PHE 3 C    polymer 1 1 14 ? ? ? 
PRD_000242 O3  O3  O 0 1 N N N -5.860  -5.747  37.261 0.180  -1.258 -0.621 PHE 3 O    polymer 1 1 15 ? ? ? 
PRD_000242 C11 C11 C 0 1 N N N -8.727  -7.165  37.354 1.253  1.942  -1.056 PHE 3 CB   polymer 1 1 16 ? ? ? 
PRD_000242 C12 C12 C 0 1 Y N N -9.724  -8.227  37.736 2.474  2.817  -0.935 PHE 3 CG   polymer 1 1 17 ? ? ? 
PRD_000242 C13 C13 C 0 1 Y N N -10.025 -8.471  39.072 3.536  2.644  -1.803 PHE 3 CD1  polymer 1 1 18 ? ? ? 
PRD_000242 C14 C14 C 0 1 Y N N -10.384 -8.964  36.756 2.530  3.795  0.040  PHE 3 CD2  polymer 1 1 19 ? ? ? 
PRD_000242 C15 C15 C 0 1 Y N N -10.956 -9.454  39.432 4.657  3.446  -1.692 PHE 3 CE1  polymer 1 1 20 ? ? ? 
PRD_000242 C16 C16 C 0 1 Y N N -11.321 -9.949  37.105 3.651  4.597  0.151  PHE 3 CE2  polymer 1 1 21 ? ? ? 
PRD_000242 C17 C17 C 0 1 Y N N -11.605 -10.192 38.445 4.715  4.421  -0.714 PHE 3 CZ   polymer 1 1 22 ? ? ? 
PRD_000242 N3  N3  N 0 1 N N N -6.443  -6.536  35.226 -0.994 0.423  0.227  PHE 4 N    polymer 1 1 23 ? ? ? 
PRD_000242 C18 C18 C 0 1 N N S -5.873  -5.421  34.472 -2.227 -0.368 0.204  PHE 4 CA   polymer 1 1 24 ? ? ? 
PRD_000242 C19 C19 C 0 1 N N N -6.577  -4.122  34.879 -3.415 0.557  0.133  PHE 4 C    polymer 1 1 25 ? ? ? 
PRD_000242 O4  O4  O 0 1 N N N -7.806  -4.014  34.793 -3.248 1.758  0.106  PHE 4 O    polymer 1 1 26 ? ? ? 
PRD_000242 C20 C20 C 0 1 N N N -6.049  -5.658  32.963 -2.314 -1.214 1.475  PHE 4 CB   polymer 1 1 27 ? ? ? 
PRD_000242 C21 C21 C 0 1 Y N N -7.411  -5.274  32.442 -1.194 -2.223 1.485  PHE 4 CG   polymer 1 1 28 ? ? ? 
PRD_000242 C22 C22 C 0 1 Y N N -7.550  -4.230  31.528 0.022  -1.900 2.059  PHE 4 CD1  polymer 1 1 29 ? ? ? 
PRD_000242 C23 C23 C 0 1 Y N N -8.560  -5.934  32.883 -1.383 -3.471 0.924  PHE 4 CD2  polymer 1 1 30 ? ? ? 
PRD_000242 C24 C24 C 0 1 Y N N -8.809  -3.864  31.045 1.049  -2.825 2.068  PHE 4 CE1  polymer 1 1 31 ? ? ? 
PRD_000242 C25 C25 C 0 1 Y N N -9.814  -5.560  32.422 -0.356 -4.396 0.932  PHE 4 CE2  polymer 1 1 32 ? ? ? 
PRD_000242 C26 C26 C 0 1 Y N N -9.940  -4.528  31.496 0.861  -4.072 1.502  PHE 4 CZ   polymer 1 1 33 ? ? ? 
PRD_000242 N4  N4  N 0 1 N N N -5.752  -3.191  35.370 -4.663 0.049  0.102  GLK 5 N    polymer 1 1 34 ? ? ? 
PRD_000242 C27 C27 C 0 1 N N S -6.261  -1.882  35.757 -5.818 0.947  0.034  GLK 5 CA   polymer 1 1 35 ? ? ? 
PRD_000242 C28 C28 C 0 1 N N N -5.278  -0.783  35.350 -6.196 1.400  1.446  GLK 5 C    polymer 1 1 36 ? ? ? 
PRD_000242 C29 C29 C 0 1 N N N -6.534  -1.827  37.263 -7.001 0.211  -0.599 GLK 5 CB   polymer 1 1 37 ? ? ? 
PRD_000242 C30 C30 C 0 1 N N N -7.801  -2.551  37.720 -6.669 -0.132 -2.053 GLK 5 CG   polymer 1 1 38 ? ? ? 
PRD_000242 C31 C31 C 0 1 N N N -7.998  -2.517  39.230 -7.833 -0.858 -2.676 GLK 5 CD   polymer 1 1 39 ? ? ? 
PRD_000242 O5  O5  O 0 1 N N N -7.061  -2.112  39.958 -8.827 -1.078 -2.025 GLK 5 OE1  polymer 1 1 40 ? ? ? 
PRD_000242 O6  O6  O 0 1 N N N -9.096  -2.904  39.690 -7.767 -1.260 -3.955 GLK 5 OE2  polymer 1 1 41 ? ? ? 
PRD_000242 O7  O7  O 0 1 N Y N ?       ?       ?      -6.527 0.259  2.240  GLK 5 OXT  polymer 1 1 42 ? ? ? 
PRD_000242 C32 C32 C 0 1 N N N -5.130  -0.605  33.841 -5.014 2.136  2.079  CF0 6 C1   polymer 1 1 43 ? ? ? 
PRD_000242 F1  F1  F 0 1 N Y N ?       ?       ?      -5.396 2.649  3.323  CF0 6 F1   polymer 1 1 44 ? ? ? 
PRD_000242 H1  H1  H 0 1 N N N -9.337  -11.516 42.541 8.093  1.461  1.666  ACE 1 H1   polymer 1 1 45 ? ? ? 
PRD_000242 H2  H2  H 0 1 N N N -8.542  -12.499 41.265 8.734  0.636  0.224  ACE 1 H2   polymer 1 1 46 ? ? ? 
PRD_000242 H3  H3  H 0 1 N N N -7.696  -12.191 42.819 7.847  2.170  0.052  ACE 1 H3   polymer 1 1 47 ? ? ? 
PRD_000242 H4  H4  H 0 1 N N N -6.156  -11.569 40.881 6.719  0.300  -1.530 LEU 2 H    polymer 1 1 48 ? ? ? 
PRD_000242 H5  H5  H 0 1 N N N -6.056  -8.642  40.788 4.764  -0.887 -1.926 LEU 2 HA   polymer 1 1 49 ? ? ? 
PRD_000242 H6  H6  H 0 1 N N N -4.238  -10.902 40.009 5.305  -1.745 0.951  LEU 2 HB2  polymer 1 1 50 ? ? ? 
PRD_000242 H7  H7  H 0 1 N N N -3.979  -9.272  39.300 4.078  -2.480 -0.108 LEU 2 HB3  polymer 1 1 51 ? ? ? 
PRD_000242 H8  H8  H 0 1 N N N -4.175  -9.671  42.287 7.054  -2.316 -0.760 LEU 2 HG   polymer 1 1 52 ? ? ? 
PRD_000242 H9  H9  H 0 0 N N N -1.711  -9.868  42.349 5.356  -4.658 0.214  LEU 2 HD11 polymer 1 1 53 ? ? ? 
PRD_000242 H10 H10 H 0 0 N N N -2.479  -11.255 41.505 7.062  -4.749 -0.284 LEU 2 HD12 polymer 1 1 54 ? ? ? 
PRD_000242 H11 H11 H 0 0 N N N -1.681  -9.956  40.555 6.606  -3.817 1.162  LEU 2 HD13 polymer 1 1 55 ? ? ? 
PRD_000242 H12 H12 H 0 0 N N N -2.775  -7.628  42.291 5.547  -2.385 -2.728 LEU 2 HD21 polymer 1 1 56 ? ? ? 
PRD_000242 H13 H13 H 0 0 N N N -2.792  -7.622  40.495 6.444  -3.913 -2.556 LEU 2 HD22 polymer 1 1 57 ? ? ? 
PRD_000242 H14 H14 H 0 0 N N N -4.321  -7.387  41.409 4.738  -3.821 -2.057 LEU 2 HD23 polymer 1 1 58 ? ? ? 
PRD_000242 H15 H15 H 0 1 N N N -6.592  -7.367  39.190 2.358  -0.844 -1.315 PHE 3 H    polymer 1 1 59 ? ? ? 
PRD_000242 H16 H16 H 0 1 N N N -7.295  -8.544  36.524 1.650  0.997  0.839  PHE 3 HA   polymer 1 1 60 ? ? ? 
PRD_000242 H17 H17 H 0 1 N N N -8.735  -6.388  38.133 1.121  1.643  -2.096 PHE 3 HB2  polymer 1 1 61 ? ? ? 
PRD_000242 H18 H18 H 0 1 N N N -9.041  -6.726  36.395 0.375  2.496  -0.723 PHE 3 HB3  polymer 1 1 62 ? ? ? 
PRD_000242 H19 H19 H 0 1 N N N -9.534  -7.895  39.842 3.491  1.883  -2.567 PHE 3 HD1  polymer 1 1 63 ? ? ? 
PRD_000242 H20 H20 H 0 1 N N N -10.172 -8.775  35.714 1.699  3.933  0.715  PHE 3 HD2  polymer 1 1 64 ? ? ? 
PRD_000242 H21 H21 H 0 1 N N N -11.170 -9.639  40.474 5.487  3.311  -2.370 PHE 3 HE1  polymer 1 1 65 ? ? ? 
PRD_000242 H22 H22 H 0 1 N N N -11.821 -10.517 36.335 3.694  5.362  0.912  PHE 3 HE2  polymer 1 1 66 ? ? ? 
PRD_000242 H23 H23 H 0 1 N N N -12.325 -10.949 38.719 5.590  5.048  -0.627 PHE 3 HZ   polymer 1 1 67 ? ? ? 
PRD_000242 H24 H24 H 0 1 N N N -6.837  -7.305  34.723 -1.009 1.336  0.555  PHE 4 H    polymer 1 1 68 ? ? ? 
PRD_000242 H25 H25 H 0 1 N N N -4.800  -5.329  34.694 -2.223 -1.021 -0.669 PHE 4 HA   polymer 1 1 69 ? ? ? 
PRD_000242 H26 H26 H 0 1 N N N -5.293  -5.064  32.428 -2.228 -0.568 2.349  PHE 4 HB2  polymer 1 1 70 ? ? ? 
PRD_000242 H27 H27 H 0 1 N N N -5.888  -6.727  32.759 -3.271 -1.735 1.500  PHE 4 HB3  polymer 1 1 71 ? ? ? 
PRD_000242 H28 H28 H 0 1 N N N -6.674  -3.698  31.189 0.168  -0.926 2.501  PHE 4 HD1  polymer 1 1 72 ? ? ? 
PRD_000242 H29 H29 H 0 1 N N N -8.471  -6.745  33.591 -2.334 -3.725 0.479  PHE 4 HD2  polymer 1 1 73 ? ? ? 
PRD_000242 H30 H30 H 0 1 N N N -8.901  -3.066  30.323 1.999  -2.573 2.516  PHE 4 HE1  polymer 1 1 74 ? ? ? 
PRD_000242 H31 H31 H 0 1 N N N -10.695 -6.071  32.782 -0.504 -5.372 0.494  PHE 4 HE2  polymer 1 1 75 ? ? ? 
PRD_000242 H32 H32 H 0 1 N N N -10.916 -4.245  31.130 1.664  -4.795 1.509  PHE 4 HZ   polymer 1 1 76 ? ? ? 
PRD_000242 H33 H33 H 0 1 N N N -4.778  -3.395  35.472 -4.797 -0.912 0.124  GLK 5 H    polymer 1 1 77 ? ? ? 
PRD_000242 H34 H34 H 0 1 N N N -7.211  -1.699  35.233 -5.566 1.818  -0.572 GLK 5 HA   polymer 1 1 78 ? ? ? 
PRD_000242 H35 H35 H 0 1 N N N -5.677  -2.281  37.781 -7.196 -0.707 -0.045 GLK 5 HB2  polymer 1 1 79 ? ? ? 
PRD_000242 H36 H36 H 0 1 N N N -6.622  -0.770  37.555 -7.884 0.849  -0.569 GLK 5 HB3  polymer 1 1 80 ? ? ? 
PRD_000242 H37 H37 H 0 1 N N N -8.669  -2.072  37.243 -6.473 0.785  -2.607 GLK 5 HG2  polymer 1 1 81 ? ? ? 
PRD_000242 H38 H38 H 0 1 N N N -7.739  -3.601  37.399 -5.785 -0.770 -2.083 GLK 5 HG3  polymer 1 1 82 ? ? ? 
PRD_000242 H39 H39 H 0 1 N N N -9.084  -2.836  40.638 -8.538 -1.721 -4.311 GLK 5 HE2  polymer 1 1 83 ? ? ? 
PRD_000242 H40 H40 H 0 1 N N N -4.373  -1.395  35.476 -7.056 2.069  1.395  GLK 5 H10  polymer 1 1 84 ? ? ? 
PRD_000242 H41 H41 H 0 1 N Y N ?       ?       ?      -5.806 -0.381 2.328  GLK 5 HXT  polymer 1 1 85 ? ? ? 
PRD_000242 H42 H42 H 0 1 N N N -4.645  0.374   33.968 -4.183 1.444  2.211  CF0 6 H1   polymer 1 1 86 ? ? ? 
PRD_000242 H43 H43 H 0 1 N N N -6.214  -0.464  33.715 -4.705 2.954  1.428  CF0 6 H2   polymer 1 1 87 ? ? ? 
# 
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_000242 C1  O1  DOUB N N 1  
PRD_000242 C1  C2  SING N N 2  
PRD_000242 C2  H1  SING N N 3  
PRD_000242 C2  H2  SING N N 4  
PRD_000242 C2  H3  SING N N 5  
PRD_000242 N1  C3  SING N N 6  
PRD_000242 N1  H4  SING N N 7  
PRD_000242 C3  C4  SING N N 8  
PRD_000242 C3  C5  SING N N 9  
PRD_000242 C3  H5  SING N N 10 
PRD_000242 C4  O2  DOUB N N 11 
PRD_000242 C5  C6  SING N N 12 
PRD_000242 C5  H6  SING N N 13 
PRD_000242 C5  H7  SING N N 14 
PRD_000242 C6  C7  SING N N 15 
PRD_000242 C6  C8  SING N N 16 
PRD_000242 C6  H8  SING N N 17 
PRD_000242 C7  H9  SING N N 18 
PRD_000242 C7  H10 SING N N 19 
PRD_000242 C7  H11 SING N N 20 
PRD_000242 C8  H12 SING N N 21 
PRD_000242 C8  H13 SING N N 22 
PRD_000242 C8  H14 SING N N 23 
PRD_000242 N2  C9  SING N N 24 
PRD_000242 N2  H15 SING N N 25 
PRD_000242 C9  C10 SING N N 26 
PRD_000242 C9  C11 SING N N 27 
PRD_000242 C9  H16 SING N N 28 
PRD_000242 C10 O3  DOUB N N 29 
PRD_000242 C11 C12 SING N N 30 
PRD_000242 C11 H17 SING N N 31 
PRD_000242 C11 H18 SING N N 32 
PRD_000242 C12 C13 DOUB Y N 33 
PRD_000242 C12 C14 SING Y N 34 
PRD_000242 C13 C15 SING Y N 35 
PRD_000242 C13 H19 SING N N 36 
PRD_000242 C14 C16 DOUB Y N 37 
PRD_000242 C14 H20 SING N N 38 
PRD_000242 C15 C17 DOUB Y N 39 
PRD_000242 C15 H21 SING N N 40 
PRD_000242 C16 C17 SING Y N 41 
PRD_000242 C16 H22 SING N N 42 
PRD_000242 C17 H23 SING N N 43 
PRD_000242 N3  C18 SING N N 44 
PRD_000242 N3  H24 SING N N 45 
PRD_000242 C18 C19 SING N N 46 
PRD_000242 C18 C20 SING N N 47 
PRD_000242 C18 H25 SING N N 48 
PRD_000242 C19 O4  DOUB N N 49 
PRD_000242 C20 C21 SING N N 50 
PRD_000242 C20 H26 SING N N 51 
PRD_000242 C20 H27 SING N N 52 
PRD_000242 C21 C22 DOUB Y N 53 
PRD_000242 C21 C23 SING Y N 54 
PRD_000242 C22 C24 SING Y N 55 
PRD_000242 C22 H28 SING N N 56 
PRD_000242 C23 C25 DOUB Y N 57 
PRD_000242 C23 H29 SING N N 58 
PRD_000242 C24 C26 DOUB Y N 59 
PRD_000242 C24 H30 SING N N 60 
PRD_000242 C25 C26 SING Y N 61 
PRD_000242 C25 H31 SING N N 62 
PRD_000242 C26 H32 SING N N 63 
PRD_000242 N4  C27 SING N N 64 
PRD_000242 N4  H33 SING N N 65 
PRD_000242 C27 C28 SING N N 66 
PRD_000242 C27 C29 SING N N 67 
PRD_000242 C27 H34 SING N N 68 
PRD_000242 C29 C30 SING N N 69 
PRD_000242 C29 H35 SING N N 70 
PRD_000242 C29 H36 SING N N 71 
PRD_000242 C30 C31 SING N N 72 
PRD_000242 C30 H37 SING N N 73 
PRD_000242 C30 H38 SING N N 74 
PRD_000242 C31 O5  DOUB N N 75 
PRD_000242 C31 O6  SING N N 76 
PRD_000242 O6  H39 SING N N 77 
PRD_000242 C28 O7  SING N N 78 
PRD_000242 C28 H40 SING N N 79 
PRD_000242 O7  H41 SING N N 80 
PRD_000242 C32 F1  SING N N 81 
PRD_000242 C32 H42 SING N N 82 
PRD_000242 C32 H43 SING N N 83 
PRD_000242 C1  N1  SING N N 84 
PRD_000242 C19 N4  SING N N 85 
PRD_000242 C28 C32 SING N N 86 
PRD_000242 C4  N2  SING N N 87 
PRD_000242 C10 N3  SING N N 88 
# 
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_000242 SMILES           ACDLabs              12.01 "O=C(O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1)Cc2ccccc2)C(O)CF"                                                                                                                                                                                      
PRD_000242 InChI            InChI                1.03  "InChI=1S/C32H43FN4O7/c1-20(2)16-25(34-21(3)38)30(42)36-27(18-23-12-8-5-9-13-23)32(44)37-26(17-22-10-6-4-7-11-22)31(43)35-24(28(39)19-33)14-15-29(40)41/h4-13,20,24-28,39H,14-19H2,1-3H3,(H,34,38)(H,35,43)(H,36,42)(H,37,44)(H,40,41)/t24-,25?,26-,27-,28?/m0/s1" 
PRD_000242 InChIKey         InChI                1.03  NYVWLMCQZFBOPN-UEDNBJCUSA-N                                                                                                                                                                                                                                        
PRD_000242 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)[C@@H](O)CF"                                                                                                                                                              
PRD_000242 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)[CH](O)CF"                                                                                                                                                                       
PRD_000242 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(CF)O)NC(=O)C"                                                                                                                                                                  
PRD_000242 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(CF)O)NC(=O)C"                                                                                                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
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_pdbx_chem_comp_identifier.identifier 
PRD_000242 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-leucyl-L-phenylalanyl-N-[(2S,3S)-5-carboxy-1-fluoro-2-hydroxypentan-3-yl]-L-phenylalaninamide"                                                       
PRD_000242 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-fluoranyl-5-oxidanyl-hexanoic acid" 
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