data_PRDCC_000960
# 
_chem_comp.id                                    PRD_000960 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide" 
_chem_comp.formula                               "C35 H42 F4 N4 O11" 
_chem_comp.formula_weight                        770.722 
_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_000960 C1  C1  C 0 1 N N N -11.023 -30.932 6.950  8.187   -0.380 -0.002 PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000960 O1  O1  O 0 1 N N N -9.966  -31.462 7.051  8.475   -1.392 -0.609 PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000960 O2  O2  O 0 1 N N N -12.158 -31.643 6.504  9.141   0.525  0.290  PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000960 C2  C2  C 0 1 N N N -12.035 -32.942 5.999  10.492  0.224  -0.151 PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000960 C3  C3  C 0 1 Y N N -13.289 -33.757 6.200  11.415  1.340  0.263  PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000960 C4  C4  C 0 1 Y N N -14.485 -33.311 5.691  12.052  1.292  1.489  PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000960 C5  C5  C 0 1 Y N N -15.623 -34.064 5.865  12.900  2.317  1.868  PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000960 C6  C6  C 0 1 Y N N -15.570 -35.257 6.539  13.111  3.389  1.021  PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000960 C7  C7  C 0 1 Y N N -14.367 -35.722 7.032  12.474  3.436  -0.205 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000960 C8  C8  C 0 1 Y N N -13.229 -34.954 6.881  11.630  2.410  -0.586 PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000960 N1  N1  N 0 1 N N N -11.264 -29.711 7.275  6.912   -0.159 0.373  VAL 2 N    polymer 1 1 11 ? ? ? 
PRD_000960 C9  C9  C 0 1 N N S -10.387 -28.941 8.079  5.873   -1.139 0.050  VAL 2 CA   polymer 1 1 12 ? ? ? 
PRD_000960 C10 C10 C 0 1 N N N -9.913  -29.681 9.307  4.532   -0.452 -0.003 VAL 2 C    polymer 1 1 13 ? ? ? 
PRD_000960 O3  O3  O 0 1 N N N -10.650 -30.375 9.901  4.453   0.739  0.209  VAL 2 O    polymer 1 1 14 ? ? ? 
PRD_000960 C11 C11 C 0 1 N N N -10.957 -27.561 8.354  5.846   -2.228 1.125  VAL 2 CB   polymer 1 1 15 ? ? ? 
PRD_000960 C12 C12 C 0 1 N N N -9.932  -26.712 9.095  7.207   -2.925 1.178  VAL 2 CG1  polymer 1 1 16 ? ? ? 
PRD_000960 C13 C13 C 0 1 N N N -11.520 -26.904 7.107  5.544   -1.594 2.485  VAL 2 CG2  polymer 1 1 17 ? ? ? 
PRD_000960 N2  N2  N 0 1 N N N -8.671  -29.547 9.683  3.422   -1.162 -0.285 GLU 3 N    polymer 1 1 18 ? ? ? 
PRD_000960 C14 C14 C 0 1 N N S -8.118  -30.054 10.904 2.119   -0.495 -0.336 GLU 3 CA   polymer 1 1 19 ? ? ? 
PRD_000960 C15 C15 C 0 1 N N N -7.516  -28.963 11.760 1.030   -1.497 -0.054 GLU 3 C    polymer 1 1 20 ? ? ? 
PRD_000960 O4  O4  O 0 1 N N N -7.393  -27.879 11.319 1.314   -2.655 0.168  GLU 3 O    polymer 1 1 21 ? ? ? 
PRD_000960 C16 C16 C 0 1 N N N -7.094  -31.134 10.630 1.910   0.109  -1.726 GLU 3 CB   polymer 1 1 22 ? ? ? 
PRD_000960 C17 C17 C 0 1 N N N -7.556  -32.293 9.754  2.940   1.214  -1.963 GLU 3 CG   polymer 1 1 23 ? ? ? 
PRD_000960 C18 C18 C 0 1 N N N -6.548  -33.429 9.650  2.734   1.809  -3.332 GLU 3 CD   polymer 1 1 24 ? ? ? 
PRD_000960 O5  O5  O 0 1 N N N -6.931  -34.501 9.209  1.852   1.391  -4.046 GLU 3 OE1  polymer 1 1 25 ? ? ? 
PRD_000960 O6  O6  O 0 1 N N N -5.392  -33.247 9.982  3.529   2.802  -3.760 GLU 3 OE2  polymer 1 1 26 ? ? ? 
PRD_000960 N3  N3  N 0 1 N N N -7.160  -29.261 12.982 -0.260  -1.106 -0.048 ILE 4 N    polymer 1 1 27 ? ? ? 
PRD_000960 C19 C19 C 0 1 N N S -6.636  -28.288 13.896 -1.319  -2.080 0.226  ILE 4 CA   polymer 1 1 28 ? ? ? 
PRD_000960 C20 C20 C 0 1 N N N -5.292  -28.676 14.490 -2.608  -1.611 -0.399 ILE 4 C    polymer 1 1 29 ? ? ? 
PRD_000960 O7  O7  O 0 1 N N N -4.992  -29.827 14.522 -2.638  -0.566 -1.013 ILE 4 O    polymer 1 1 30 ? ? ? 
PRD_000960 C21 C21 C 0 1 N N S -7.639  -27.924 14.965 -1.507  -2.218 1.738  ILE 4 CB   polymer 1 1 31 ? ? ? 
PRD_000960 C22 C22 C 0 1 N N N -8.149  -29.142 15.719 -1.896  -0.861 2.329  ILE 4 CG1  polymer 1 1 32 ? ? ? 
PRD_000960 C23 C23 C 0 1 N N N -8.764  -27.071 14.455 -0.199  -2.694 2.373  ILE 4 CG2  polymer 1 1 33 ? ? ? 
PRD_000960 C24 C24 C 0 1 N N N -8.915  -28.798 16.965 -2.205  -1.024 3.819  ILE 4 CD1  polymer 1 1 34 ? ? ? 
PRD_000960 N4  N4  N 0 1 N N N -4.551  -27.692 14.948 -3.726  -2.353 -0.276 4H0 5 N    polymer 1 1 35 ? ? ? 
PRD_000960 C25 C25 C 0 1 N N S -3.303  -27.823 15.627 -5.002  -1.846 -0.787 4H0 5 CA   polymer 1 1 36 ? ? ? 
PRD_000960 C26 C26 C 0 1 N N N -2.248  -26.905 14.989 -5.956  -3.017 -1.029 4H0 5 CB   polymer 1 1 37 ? ? ? 
PRD_000960 C27 C27 C 0 1 N N N -1.914  -27.004 13.510 -5.416  -3.884 -2.137 4H0 5 CG   polymer 1 1 38 ? ? ? 
PRD_000960 O8  O8  O 0 1 N N N -1.673  -26.029 12.867 -4.429  -3.542 -2.745 4H0 5 OD1  polymer 1 1 39 ? ? ? 
PRD_000960 O9  O9  O 0 1 N N N -1.882  -28.046 12.970 -6.031  -5.035 -2.449 4H0 5 OD2  polymer 1 1 40 ? ? ? 
PRD_000960 C28 C28 C 0 1 N N N -3.383  -27.519 17.145 -5.608  -0.904 0.222  4H0 5 C    polymer 1 1 41 ? ? ? 
PRD_000960 O10 O10 O 0 1 N N N -2.373  -26.981 17.501 -5.191  -0.883 1.355  4H0 5 O    polymer 1 1 42 ? ? ? 
PRD_000960 C29 C29 C 0 1 N N N -4.672  -27.698 18.078 -6.735  0.010  -0.183 4H0 5 C5   polymer 1 1 43 ? ? ? 
PRD_000960 O11 O11 O 0 1 N N N ?       ?       ?      -7.136  0.799  0.939  4H0 5 O4   polymer 1 1 44 ? ? ? 
PRD_000960 C30 C30 C 0 1 Y N N ?       ?       ?      -8.150  1.683  0.742  4H0 5 C6   polymer 1 1 45 ? ? ? 
PRD_000960 C31 C31 C 0 1 Y N N ?       ?       ?      -9.465  1.291  0.951  4H0 5 C7   polymer 1 1 46 ? ? ? 
PRD_000960 C32 C32 C 0 1 Y N N ?       ?       ?      -10.497 2.193  0.749  4H0 5 C8   polymer 1 1 47 ? ? ? 
PRD_000960 C33 C33 C 0 1 Y N N ?       ?       ?      -10.217 3.486  0.340  4H0 5 C9   polymer 1 1 48 ? ? ? 
PRD_000960 C34 C34 C 0 1 Y N N ?       ?       ?      -8.906  3.879  0.131  4H0 5 C10  polymer 1 1 49 ? ? ? 
PRD_000960 C35 C35 C 0 1 Y N N ?       ?       ?      -7.871  2.981  0.337  4H0 5 C11  polymer 1 1 50 ? ? ? 
PRD_000960 F1  F1  F 0 1 N N N ?       ?       ?      -9.738  0.029  1.350  4H0 5 F1   polymer 1 1 51 ? ? ? 
PRD_000960 F2  F2  F 0 1 N N N ?       ?       ?      -11.776 1.811  0.952  4H0 5 F2   polymer 1 1 52 ? ? ? 
PRD_000960 F3  F3  F 0 1 N N N ?       ?       ?      -8.636  5.141  -0.269 4H0 5 F3   polymer 1 1 53 ? ? ? 
PRD_000960 F4  F4  F 0 1 N N N ?       ?       ?      -6.592  3.368  0.139  4H0 5 F4   polymer 1 1 54 ? ? ? 
PRD_000960 H1  H1  H 0 1 N N N -11.820 -32.884 4.922  10.823  -0.710 0.305  PHQ 1 H21  polymer 1 1 55 ? ? ? 
PRD_000960 H2  H2  H 0 1 N N N -11.201 -33.443 6.512  10.506  0.123  -1.236 PHQ 1 H22  polymer 1 1 56 ? ? ? 
PRD_000960 H3  H3  H 0 1 N N N -14.531 -32.374 5.157  11.888  0.455  2.150  PHQ 1 H41  polymer 1 1 57 ? ? ? 
PRD_000960 H4  H4  H 0 1 N N N -16.564 -33.713 5.468  13.397  2.279  2.826  PHQ 1 H51  polymer 1 1 58 ? ? ? 
PRD_000960 H5  H5  H 0 1 N N N -16.471 -35.834 6.685  13.772  4.189  1.317  PHQ 1 H61  polymer 1 1 59 ? ? ? 
PRD_000960 H6  H6  H 0 1 N N N -14.316 -36.678 7.531  12.639  4.274  -0.867 PHQ 1 H71  polymer 1 1 60 ? ? ? 
PRD_000960 H7  H7  H 0 1 N N N -12.291 -35.292 7.297  11.136  2.445  -1.546 PHQ 1 H81  polymer 1 1 61 ? ? ? 
PRD_000960 H8  H8  H 0 1 N N N -12.107 -29.286 6.946  6.682   0.650  0.857  VAL 2 H    polymer 1 1 62 ? ? ? 
PRD_000960 H9  H9  H 0 1 N N N -9.484  -28.767 7.476  6.088   -1.591 -0.919 VAL 2 HA   polymer 1 1 63 ? ? ? 
PRD_000960 H10 H10 H 0 1 N N N -11.803 -27.703 9.043  5.073   -2.957 0.885  VAL 2 HB   polymer 1 1 64 ? ? ? 
PRD_000960 H11 H11 H 0 0 N N N -10.353 -25.715 9.290  7.980   -2.195 1.419  VAL 2 HG11 polymer 1 1 65 ? ? ? 
PRD_000960 H12 H12 H 0 0 N N N -9.677  -27.195 10.050 7.188   -3.700 1.944  VAL 2 HG12 polymer 1 1 66 ? ? ? 
PRD_000960 H13 H13 H 0 0 N N N -9.025  -26.613 8.481  7.422   -3.376 0.210  VAL 2 HG13 polymer 1 1 67 ? ? ? 
PRD_000960 H14 H14 H 0 0 N N N -11.918 -25.911 7.363  4.575   -1.097 2.447  VAL 2 HG21 polymer 1 1 68 ? ? ? 
PRD_000960 H15 H15 H 0 0 N N N -10.722 -26.797 6.357  5.526   -2.369 3.250  VAL 2 HG22 polymer 1 1 69 ? ? ? 
PRD_000960 H16 H16 H 0 0 N N N -12.328 -27.528 6.697  6.318   -0.864 2.725  VAL 2 HG23 polymer 1 1 70 ? ? ? 
PRD_000960 H17 H17 H 0 1 N N N -8.056  -29.051 9.070  3.486   -2.115 -0.454 GLU 3 H    polymer 1 1 71 ? ? ? 
PRD_000960 H18 H18 H 0 1 N N N -8.930  -30.514 11.485 2.087   0.297  0.412  GLU 3 HA   polymer 1 1 72 ? ? ? 
PRD_000960 H19 H19 H 0 1 N N N -6.233  -30.662 10.135 2.030   -0.668 -2.481 GLU 3 HB2  polymer 1 1 73 ? ? ? 
PRD_000960 H20 H20 H 0 1 N N N -6.778  -31.550 11.598 0.905   0.528  -1.793 GLU 3 HB3  polymer 1 1 74 ? ? ? 
PRD_000960 H21 H21 H 0 1 N N N -8.489  -32.695 10.176 2.820   1.991  -1.208 GLU 3 HG2  polymer 1 1 75 ? ? ? 
PRD_000960 H22 H22 H 0 1 N N N -7.748  -31.907 8.742  3.944   0.795  -1.897 GLU 3 HG3  polymer 1 1 76 ? ? ? 
PRD_000960 H23 H23 H 0 1 N N N -4.892  -34.042 9.840  3.358   3.151  -4.645 GLU 3 HE2  polymer 1 1 77 ? ? ? 
PRD_000960 H24 H24 H 0 1 N N N -7.257  -30.207 13.292 -0.487  -0.180 -0.226 ILE 4 H    polymer 1 1 78 ? ? ? 
PRD_000960 H25 H25 H 0 1 N N N -6.458  -27.369 13.319 -1.042  -3.047 -0.195 ILE 4 HA   polymer 1 1 79 ? ? ? 
PRD_000960 H26 H26 H 0 1 N N N -7.096  -27.313 15.702 -2.295  -2.943 1.942  ILE 4 HB   polymer 1 1 80 ? ? ? 
PRD_000960 H27 H27 H 0 0 N N N -8.810  -29.714 15.051 -1.071  -0.160 2.204  ILE 4 HG12 polymer 1 1 81 ? ? ? 
PRD_000960 H28 H28 H 0 0 N N N -7.286  -29.763 16.001 -2.779  -0.481 1.815  ILE 4 HG13 polymer 1 1 82 ? ? ? 
PRD_000960 H29 H29 H 0 0 N N N -9.455  -26.843 15.280 0.589   -1.969 2.169  ILE 4 HG21 polymer 1 1 83 ? ? ? 
PRD_000960 H30 H30 H 0 0 N N N -8.358  -26.133 14.048 -0.332  -2.792 3.451  ILE 4 HG22 polymer 1 1 84 ? ? ? 
PRD_000960 H31 H31 H 0 0 N N N -9.304  -27.611 13.663 0.079   -3.661 1.952  ILE 4 HG23 polymer 1 1 85 ? ? ? 
PRD_000960 H32 H32 H 0 0 N N N -9.252  -29.723 17.456 -2.482  -0.057 4.240  ILE 4 HD11 polymer 1 1 86 ? ? ? 
PRD_000960 H33 H33 H 0 0 N N N -8.265  -28.234 17.651 -3.030  -1.725 3.945  ILE 4 HD12 polymer 1 1 87 ? ? ? 
PRD_000960 H34 H34 H 0 0 N N N -9.789  -28.185 16.700 -1.323  -1.404 4.334  ILE 4 HD13 polymer 1 1 88 ? ? ? 
PRD_000960 H35 H35 H 0 1 N N N -2.947  -28.858 15.519 -4.833  -1.315 -1.723 4H0 5 HA   polymer 1 1 89 ? ? ? 
PRD_000960 H36 H36 H 0 1 N N N -2.585  -25.873 15.165 -6.046  -3.607 -0.117 4H0 5 HB2  polymer 1 1 90 ? ? ? 
PRD_000960 H37 H37 H 0 1 N N N -1.309  -27.082 15.534 -6.937  -2.634 -1.313 4H0 5 HB3  polymer 1 1 91 ? ? ? 
PRD_000960 H38 H38 H 0 1 N N N -1.655  -27.923 12.056 -5.648  -5.557 -3.167 4H0 5 HD2  polymer 1 1 92 ? ? ? 
PRD_000960 H39 H39 H 0 1 N N N -4.894  -26.763 14.807 -3.686  -3.223 0.151  4H0 5 H2   polymer 1 1 93 ? ? ? 
PRD_000960 H40 H40 H 0 1 N N N -5.461  -28.413 17.802 -6.400  0.666  -0.987 4H0 5 H5   polymer 1 1 94 ? ? ? 
PRD_000960 H41 H41 H 0 1 N N N -4.571  -27.668 19.173 -7.580  -0.586 -0.529 4H0 5 H8   polymer 1 1 95 ? ? ? 
PRD_000960 H42 H42 H 0 1 N N N ?       ?       ?      -11.022 4.188  0.183  4H0 5 H9   polymer 1 1 96 ? ? ? 
# 
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_000960 C1  O1  DOUB N N 1  
PRD_000960 C1  O2  SING N N 2  
PRD_000960 O2  C2  SING N N 3  
PRD_000960 C2  C3  SING N N 4  
PRD_000960 C2  H1  SING N N 5  
PRD_000960 C2  H2  SING N N 6  
PRD_000960 C3  C4  DOUB Y N 7  
PRD_000960 C3  C8  SING Y N 8  
PRD_000960 C4  C5  SING Y N 9  
PRD_000960 C4  H3  SING N N 10 
PRD_000960 C5  C6  DOUB Y N 11 
PRD_000960 C5  H4  SING N N 12 
PRD_000960 C6  C7  SING Y N 13 
PRD_000960 C6  H5  SING N N 14 
PRD_000960 C7  C8  DOUB Y N 15 
PRD_000960 C7  H6  SING N N 16 
PRD_000960 C8  H7  SING N N 17 
PRD_000960 N1  C9  SING N N 18 
PRD_000960 N1  H8  SING N N 19 
PRD_000960 C9  C10 SING N N 20 
PRD_000960 C9  C11 SING N N 21 
PRD_000960 C9  H9  SING N N 22 
PRD_000960 C10 O3  DOUB N N 23 
PRD_000960 C11 C12 SING N N 24 
PRD_000960 C11 C13 SING N N 25 
PRD_000960 C11 H10 SING N N 26 
PRD_000960 C12 H11 SING N N 27 
PRD_000960 C12 H12 SING N N 28 
PRD_000960 C12 H13 SING N N 29 
PRD_000960 C13 H14 SING N N 30 
PRD_000960 C13 H15 SING N N 31 
PRD_000960 C13 H16 SING N N 32 
PRD_000960 N2  C14 SING N N 33 
PRD_000960 N2  H17 SING N N 34 
PRD_000960 C14 C15 SING N N 35 
PRD_000960 C14 C16 SING N N 36 
PRD_000960 C14 H18 SING N N 37 
PRD_000960 C15 O4  DOUB N N 38 
PRD_000960 C16 C17 SING N N 39 
PRD_000960 C16 H19 SING N N 40 
PRD_000960 C16 H20 SING N N 41 
PRD_000960 C17 C18 SING N N 42 
PRD_000960 C17 H21 SING N N 43 
PRD_000960 C17 H22 SING N N 44 
PRD_000960 C18 O5  DOUB N N 45 
PRD_000960 C18 O6  SING N N 46 
PRD_000960 O6  H23 SING N N 47 
PRD_000960 N3  C19 SING N N 48 
PRD_000960 N3  H24 SING N N 49 
PRD_000960 C19 C20 SING N N 50 
PRD_000960 C19 C21 SING N N 51 
PRD_000960 C19 H25 SING N N 52 
PRD_000960 C20 O7  DOUB N N 53 
PRD_000960 C21 C22 SING N N 54 
PRD_000960 C21 C23 SING N N 55 
PRD_000960 C21 H26 SING N N 56 
PRD_000960 C22 C24 SING N N 57 
PRD_000960 C22 H27 SING N N 58 
PRD_000960 C22 H28 SING N N 59 
PRD_000960 C23 H29 SING N N 60 
PRD_000960 C23 H30 SING N N 61 
PRD_000960 C23 H31 SING N N 62 
PRD_000960 C24 H32 SING N N 63 
PRD_000960 C24 H33 SING N N 64 
PRD_000960 C24 H34 SING N N 65 
PRD_000960 N4  H39 SING N N 66 
PRD_000960 C25 N4  SING N N 67 
PRD_000960 C25 C28 SING N N 68 
PRD_000960 C25 H35 SING N N 69 
PRD_000960 C26 C25 SING N N 70 
PRD_000960 C26 C27 SING N N 71 
PRD_000960 C26 H36 SING N N 72 
PRD_000960 C26 H37 SING N N 73 
PRD_000960 C27 O9  SING N N 74 
PRD_000960 O8  C27 DOUB N N 75 
PRD_000960 O9  H38 SING N N 76 
PRD_000960 C28 C29 SING N N 77 
PRD_000960 O10 C28 DOUB N N 78 
PRD_000960 C29 O11 SING N N 79 
PRD_000960 C29 H40 SING N N 80 
PRD_000960 C29 H41 SING N N 81 
PRD_000960 O11 C30 SING N N 82 
PRD_000960 C30 C31 SING Y N 83 
PRD_000960 C31 C32 DOUB Y N 84 
PRD_000960 C32 C33 SING Y N 85 
PRD_000960 C33 C34 DOUB Y N 86 
PRD_000960 C34 C35 SING Y N 87 
PRD_000960 C30 C35 DOUB Y N 88 
PRD_000960 C31 F1  SING N N 89 
PRD_000960 C32 F2  SING N N 90 
PRD_000960 C33 H42 SING N N 91 
PRD_000960 C34 F3  SING N N 92 
PRD_000960 C35 F4  SING N N 93 
PRD_000960 C1  N1  SING N N 94 
PRD_000960 C10 N2  SING N N 95 
PRD_000960 C15 N3  SING N N 96 
PRD_000960 C20 N4  SING N N 97 
# 
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_000960 SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)COc2c(F)c(F)cc(F)c2F)CC(=O)O)C(C)CC)CCC(=O)O)C(C)C"                                                                                                                                                                                                                          
PRD_000960 InChI            InChI                1.03  "InChI=1S/C35H42F4N4O11/c1-5-18(4)30(34(51)41-23(14-26(47)48)24(44)16-53-31-27(38)20(36)13-21(37)28(31)39)42-32(49)22(11-12-25(45)46)40-33(50)29(17(2)3)43-35(52)54-15-19-9-7-6-8-10-19/h6-10,13,17-18,22-23,29-30H,5,11-12,14-16H2,1-4H3,(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,45,46)(H,47,48)/t18-,22+,23+,29-,30-/m0/s1" 
PRD_000960 InChIKey         InChI                1.03  ROSKRCXAHPVVRB-ULSYJBFESA-N                                                                                                                                                                                                                                                                                                  
PRD_000960 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COc2c(F)c(F)cc(F)c2F"                                                                                                                                                                                                    
PRD_000960 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](CC(O)=O)C(=O)COc2c(F)c(F)cc(F)c2F"                                                                                                                                                                                                           
PRD_000960 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)COc1c(c(cc(c1F)F)F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCc2ccccc2"                                                                                                                                                                                                     
PRD_000960 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(CC(=O)O)C(=O)COc1c(c(cc(c1F)F)F)F)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)OCc2ccccc2"                                                                                                                                                                                                                          
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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_000960 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide"                                                                                                                             
PRD_000960 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-[[(2S,3S)-3-methyl-1-[[(3R)-1-oxidanyl-1,4-bis(oxidanylidene)-5-[2,3,5,6-tetrakis(fluoranyl)phenoxy]pentan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxidanylidene-pentanoic acid" 
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