data_PRDCC_001076
# 
_chem_comp.id                                    PRD_001076 
_chem_comp.name                                  '"N-[(benzyloxy)carbonyl]-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R)-6-{[amino(iminio)methyl]amino}-1-fluoro-2-oxohexan-3-yl]-L-prolinamide' 
_chem_comp.formula                               "C31 H51 F N10 O6" 
_chem_comp.formula_weight                        678.798 
_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_001076 C1  C1  C 0 1 N N N 11.537 56.018 25.701 5.439   1.877  0.471  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_001076 O1  O1  O 0 1 N N N 10.318 55.979 25.781 5.091   2.543  1.425  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_001076 O2  O2  O 0 1 N N N 12.323 55.959 26.778 6.745   1.617  0.272  PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_001076 C2  C2  C 0 1 N N N 11.916 55.026 27.802 7.681   2.165  1.238  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_001076 C3  C3  C 0 1 Y N N 13.060 55.051 28.828 9.085   1.773  0.855  PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_001076 C4  C4  C 0 1 Y N N 14.195 54.223 28.687 9.827   2.589  0.021  PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_001076 C5  C5  C 0 1 Y N N 15.237 54.289 29.616 11.115  2.230  -0.330 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_001076 C6  C6  C 0 1 Y N N 15.145 55.178 30.695 11.661  1.055  0.153  PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_001076 C7  C7  C 0 1 Y N N 14.024 56.000 30.852 10.919  0.241  0.988  PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_001076 C8  C8  C 0 1 Y N N 12.979 55.930 29.924 9.633   0.602  1.343  PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_001076 N1  N1  N 0 1 N N N 12.208 56.129 24.530 4.518   1.394  -0.386 VAL 2 N    polymer 1 1 11 ? ? ? 
PRD_001076 C9  C9  C 0 1 N N S 11.370 56.163 23.332 3.096   1.672  -0.166 VAL 2 CA   polymer 1 1 12 ? ? ? 
PRD_001076 C10 C10 C 0 1 N N N 11.309 54.743 22.824 2.268   0.594  -0.817 VAL 2 C    polymer 1 1 13 ? ? ? 
PRD_001076 O3  O3  O 0 1 N N N 12.319 54.157 22.435 2.758   -0.118 -1.667 VAL 2 O    polymer 1 1 14 ? ? ? 
PRD_001076 C11 C11 C 0 1 N N N 11.594 57.356 22.376 2.741   3.028  -0.779 VAL 2 CB   polymer 1 1 15 ? ? ? 
PRD_001076 C12 C12 C 0 1 N N N 12.475 58.471 23.000 3.510   4.133  -0.052 VAL 2 CG1  polymer 1 1 16 ? ? ? 
PRD_001076 C13 C13 C 0 1 N N N 12.074 56.906 20.976 3.121   3.033  -2.261 VAL 2 CG2  polymer 1 1 17 ? ? ? 
PRD_001076 N2  N2  N 0 1 N N N 10.075 54.206 22.974 0.982   0.421  -0.452 ARG 3 N    polymer 1 1 18 ? ? ? 
PRD_001076 C14 C14 C 0 1 N N S 9.835  52.832 22.607 0.205   -0.688 -1.012 ARG 3 CA   polymer 1 1 19 ? ? ? 
PRD_001076 C15 C15 C 0 1 N N N 8.777  52.682 21.543 -1.262  -0.344 -0.971 ARG 3 C    polymer 1 1 20 ? ? ? 
PRD_001076 O4  O4  O 0 1 N N N 7.886  53.517 21.381 -1.677  0.447  -0.151 ARG 3 O    polymer 1 1 21 ? ? ? 
PRD_001076 C16 C16 C 0 1 N N N 9.718  51.870 23.828 0.455   -1.953 -0.189 ARG 3 CB   polymer 1 1 22 ? ? ? 
PRD_001076 C17 C17 C 0 1 N N N 9.200  52.581 25.091 1.925   -2.359 -0.312 ARG 3 CG   polymer 1 1 23 ? ? ? 
PRD_001076 C18 C18 C 0 1 N N N 10.400 52.854 26.023 2.175   -3.624 0.511  ARG 3 CD   polymer 1 1 24 ? ? ? 
PRD_001076 N3  N3  N 0 1 N N N 10.469 51.888 27.118 3.583   -4.013 0.393  ARG 3 NE   polymer 1 1 25 ? ? ? 
PRD_001076 C19 C19 C 0 1 N N N 11.632 51.393 27.457 4.043   -5.122 1.048  ARG 3 CZ   polymer 1 1 26 ? ? ? 
PRD_001076 N4  N4  N 0 1 N N N 12.293 50.664 26.638 3.212   -5.849 1.793  ARG 3 NH1  polymer 1 1 27 ? ? ? 
PRD_001076 N5  N5  N 1 1 N N N 12.104 51.676 28.649 5.323   -5.476 0.941  ARG 3 NH2  polymer 1 1 28 ? ? ? 
PRD_001076 N6  N6  N 0 1 N N N 8.844  51.589 20.779 -2.113  -0.916 -1.847 PRO 4 N    polymer 1 1 29 ? ? ? 
PRD_001076 C20 C20 C 0 1 N N S 7.888  51.361 19.716 -3.537  -0.585 -1.998 PRO 4 CA   polymer 1 1 30 ? ? ? 
PRD_001076 C21 C21 C 0 1 N N N 6.488  50.920 20.102 -4.260  -0.827 -0.699 PRO 4 C    polymer 1 1 31 ? ? ? 
PRD_001076 O5  O5  O 0 1 N N N 6.225  50.485 21.208 -3.652  -1.237 0.267  PRO 4 O    polymer 1 1 32 ? ? ? 
PRD_001076 C22 C22 C 0 1 N N N 8.615  50.200 18.981 -4.108  -1.507 -3.096 PRO 4 CB   polymer 1 1 33 ? ? ? 
PRD_001076 C23 C23 C 0 1 N N N 9.285  49.432 20.141 -3.109  -2.694 -3.106 PRO 4 CG   polymer 1 1 34 ? ? ? 
PRD_001076 C24 C24 C 0 1 N N N 9.894  50.601 20.945 -1.767  -1.972 -2.816 PRO 4 CD   polymer 1 1 35 ? ? ? 
PRD_001076 N7  N7  N 0 1 N N N 5.579  51.029 19.119 -5.584  -0.588 -0.609 ARG 5 N    polymer 1 1 36 ? ? ? 
PRD_001076 C25 C25 C 0 1 N N S 4.202  50.588 19.234 -6.287  -0.824 0.654  ARG 5 CA   polymer 1 1 37 ? ? ? 
PRD_001076 C26 C26 C 0 1 N N N 4.036  49.406 18.280 -6.689  -2.273 0.742  ARG 5 C    polymer 1 1 38 ? ? ? 
PRD_001076 O6  O6  O 0 1 N N N 2.930  48.959 18.032 -6.667  -2.967 -0.246 ARG 5 O    polymer 1 1 39 ? ? ? 
PRD_001076 C27 C27 C 0 1 N N N 3.278  51.751 18.780 -7.537  0.057  0.714  ARG 5 CB   polymer 1 1 40 ? ? ? 
PRD_001076 C28 C28 C 0 1 N N N 3.241  52.895 19.819 -7.122  1.529  0.750  ARG 5 CG   polymer 1 1 41 ? ? ? 
PRD_001076 C29 C29 C 0 1 N N N 2.384  54.088 19.337 -8.371  2.410  0.810  ARG 5 CD   polymer 1 1 42 ? ? ? 
PRD_001076 N8  N8  N 0 1 N N N 1.846  54.808 20.497 -7.974  3.820  0.845  ARG 5 NE   polymer 1 1 43 ? ? ? 
PRD_001076 C30 C30 C 0 1 N N N 1.066  55.860 20.357 -8.929  4.798  0.900  ARG 5 CZ   polymer 1 1 44 ? ? ? 
PRD_001076 N9  N9  N 0 1 N N N 0.446  56.039 19.267 -10.219 4.469  0.923  ARG 5 NH1  polymer 1 1 45 ? ? ? 
PRD_001076 N10 N10 N 1 1 N N N 0.932  56.717 21.342 -8.567  6.080  0.932  ARG 5 NH2  polymer 1 1 46 ? ? ? 
PRD_001076 C31 C31 C 0 1 N N N 5.220  48.795 17.552 -7.120  -2.857 2.063  CF0 6 C1   polymer 1 1 47 ? ? ? 
PRD_001076 F1  F1  F 0 1 N Y N ?      ?      ?      -7.442  -4.207 1.894  CF0 6 F1   polymer 1 1 48 ? ? ? 
PRD_001076 H1  H1  H 0 1 N N N 10.972 55.347 28.266 7.597   3.251  1.250  PHQ 1 H21  polymer 1 1 49 ? ? ? 
PRD_001076 H2  H2  H 0 1 N N N 11.794 54.017 27.381 7.452   1.772  2.229  PHQ 1 H22  polymer 1 1 50 ? ? ? 
PRD_001076 H3  H3  H 0 1 N N N 14.258 53.535 27.857 9.400   3.506  -0.357 PHQ 1 H41  polymer 1 1 51 ? ? ? 
PRD_001076 H4  H4  H 0 1 N N N 16.107 53.659 29.503 11.694  2.866  -0.983 PHQ 1 H51  polymer 1 1 52 ? ? ? 
PRD_001076 H5  H5  H 0 1 N N N 15.949 55.229 31.414 12.667  0.774  -0.122 PHQ 1 H61  polymer 1 1 53 ? ? ? 
PRD_001076 H6  H6  H 0 1 N N N 13.965 56.685 31.685 11.346  -0.677 1.366  PHQ 1 H71  polymer 1 1 54 ? ? ? 
PRD_001076 H7  H7  H 0 1 N N N 12.106 56.554 30.049 9.055   -0.033 1.998  PHQ 1 H81  polymer 1 1 55 ? ? ? 
PRD_001076 H8  H8  H 0 1 N N N 13.206 56.184 24.487 4.796   0.862  -1.148 VAL 2 H    polymer 1 1 56 ? ? ? 
PRD_001076 H9  H9  H 0 1 N N N 10.357 56.340 23.722 2.891   1.692  0.904  VAL 2 HA   polymer 1 1 57 ? ? ? 
PRD_001076 H10 H10 H 0 1 N N N 10.603 57.808 22.223 1.670   3.203  -0.678 VAL 2 HB   polymer 1 1 58 ? ? ? 
PRD_001076 H11 H11 H 0 0 N N N 12.599 59.290 22.276 4.575   4.030  -0.257 VAL 2 HG11 polymer 1 1 59 ? ? ? 
PRD_001076 H12 H12 H 0 0 N N N 11.990 58.856 23.909 3.165   5.106  -0.402 VAL 2 HG12 polymer 1 1 60 ? ? ? 
PRD_001076 H13 H13 H 0 0 N N N 13.461 58.058 23.258 3.336   4.051  1.021  VAL 2 HG13 polymer 1 1 61 ? ? ? 
PRD_001076 H14 H14 H 0 0 N N N 12.218 57.789 20.336 2.574   2.245  -2.779 VAL 2 HG21 polymer 1 1 62 ? ? ? 
PRD_001076 H15 H15 H 0 0 N N N 13.026 56.363 21.072 2.868   3.999  -2.698 VAL 2 HG22 polymer 1 1 63 ? ? ? 
PRD_001076 H16 H16 H 0 0 N N N 11.319 56.245 20.525 4.192   2.858  -2.362 VAL 2 HG23 polymer 1 1 64 ? ? ? 
PRD_001076 H17 H17 H 0 1 N N N 9.329  54.763 23.340 0.571   1.030  0.181  ARG 3 H    polymer 1 1 65 ? ? ? 
PRD_001076 H18 H18 H 0 1 N N N 10.762 52.509 22.110 0.509   -0.860 -2.045 ARG 3 HA   polymer 1 1 66 ? ? ? 
PRD_001076 H19 H19 H 0 1 N N N 9.023  51.057 23.571 0.218   -1.759 0.857  ARG 3 HB2  polymer 1 1 67 ? ? ? 
PRD_001076 H20 H20 H 0 1 N N N 10.712 51.450 24.042 -0.177  -2.760 -0.561 ARG 3 HB3  polymer 1 1 68 ? ? ? 
PRD_001076 H21 H21 H 0 1 N N N 8.722  53.532 24.813 2.162   -2.553 -1.358 ARG 3 HG2  polymer 1 1 69 ? ? ? 
PRD_001076 H22 H22 H 0 1 N N N 8.469  51.940 25.605 2.557   -1.553 0.060  ARG 3 HG3  polymer 1 1 70 ? ? ? 
PRD_001076 H23 H23 H 0 1 N N N 11.328 52.793 25.436 1.938   -3.430 1.557  ARG 3 HD2  polymer 1 1 71 ? ? ? 
PRD_001076 H24 H24 H 0 1 N N N 10.300 53.865 26.446 1.543   -4.431 0.139  ARG 3 HD3  polymer 1 1 72 ? ? ? 
PRD_001076 H25 H25 H 0 1 N N N 9.639  51.609 27.601 4.188   -3.484 -0.149 ARG 3 HE   polymer 1 1 73 ? ? ? 
PRD_001076 H26 H26 H 0 0 N N N 13.186 50.299 26.902 2.280   -5.592 1.871  ARG 3 HH11 polymer 1 1 74 ? ? ? 
PRD_001076 H27 H27 H 0 0 N N N 11.916 50.460 25.734 3.538   -6.636 2.257  ARG 3 HH12 polymer 1 1 75 ? ? ? 
PRD_001076 H28 H28 H 0 0 N N N 12.995 51.320 28.931 5.929   -4.946 0.399  ARG 3 HH21 polymer 1 1 76 ? ? ? 
PRD_001076 H29 H29 H 0 0 N N N 11.573 52.247 29.275 5.649   -6.262 1.405  ARG 3 HH22 polymer 1 1 77 ? ? ? 
PRD_001076 H30 H30 H 0 1 N N N 7.832  52.234 19.049 -3.646  0.459  -2.294 PRO 4 HA   polymer 1 1 78 ? ? ? 
PRD_001076 H31 H31 H 0 1 N N N 7.899  49.561 18.443 -5.109  -1.847 -2.832 PRO 4 HB2  polymer 1 1 79 ? ? ? 
PRD_001076 H32 H32 H 0 1 N N N 9.365  50.585 18.275 -4.113  -1.000 -4.061 PRO 4 HB3  polymer 1 1 80 ? ? ? 
PRD_001076 H33 H33 H 0 1 N N N 8.548  48.872 20.735 -3.348  -3.412 -2.322 PRO 4 HG2  polymer 1 1 81 ? ? ? 
PRD_001076 H34 H34 H 0 1 N N N 10.061 48.743 19.776 -3.087  -3.178 -4.083 PRO 4 HG3  polymer 1 1 82 ? ? ? 
PRD_001076 H35 H35 H 0 1 N N N 10.847 50.941 20.514 -1.365  -1.533 -3.728 PRO 4 HD2  polymer 1 1 83 ? ? ? 
PRD_001076 H36 H36 H 0 1 N N N 10.043 50.336 22.002 -1.050  -2.667 -2.379 PRO 4 HD3  polymer 1 1 84 ? ? ? 
PRD_001076 H37 H37 H 0 1 N N N 5.870  51.439 18.255 -6.071  -0.260 -1.382 ARG 5 H    polymer 1 1 85 ? ? ? 
PRD_001076 H38 H38 H 0 1 N N N 3.956  50.289 20.264 -5.629  -0.578 1.487  ARG 5 HA   polymer 1 1 86 ? ? ? 
PRD_001076 H39 H39 H 0 1 N N N 3.651  52.150 17.825 -8.153  -0.125 -0.167 ARG 5 HB2  polymer 1 1 87 ? ? ? 
PRD_001076 H40 H40 H 0 1 N N N 2.258  51.362 18.642 -8.107  -0.182 1.612  ARG 5 HB3  polymer 1 1 88 ? ? ? 
PRD_001076 H41 H41 H 0 1 N N N 2.816  52.509 20.757 -6.506  1.712  1.631  ARG 5 HG2  polymer 1 1 89 ? ? ? 
PRD_001076 H42 H42 H 0 1 N N N 4.268  53.245 19.998 -6.552  1.768  -0.148 ARG 5 HG3  polymer 1 1 90 ? ? ? 
PRD_001076 H43 H43 H 0 1 N N N 3.008  54.770 18.740 -8.987  2.228  -0.071 ARG 5 HD2  polymer 1 1 91 ? ? ? 
PRD_001076 H44 H44 H 0 1 N N N 1.553  53.716 18.719 -8.942  2.171  1.708  ARG 5 HD3  polymer 1 1 92 ? ? ? 
PRD_001076 H45 H45 H 0 1 N N N 2.077  54.492 21.417 -7.034  4.059  0.828  ARG 5 HE   polymer 1 1 93 ? ? ? 
PRD_001076 H46 H46 H 0 0 N N N -0.148 56.835 19.155 -10.482 3.536  0.900  ARG 5 HH11 polymer 1 1 94 ? ? ? 
PRD_001076 H47 H47 H 0 0 N N N 0.551  55.384 18.519 -10.896 5.163  0.962  ARG 5 HH12 polymer 1 1 95 ? ? ? 
PRD_001076 H48 H48 H 0 0 N N N 0.339  57.515 21.233 -7.627  6.319  0.915  ARG 5 HH21 polymer 1 1 96 ? ? ? 
PRD_001076 H49 H49 H 0 0 N N N 1.423  56.572 22.201 -9.244  6.774  0.971  ARG 5 HH22 polymer 1 1 97 ? ? ? 
PRD_001076 H50 H50 H 0 1 N N N 6.075  48.807 18.244 -6.306  -2.765 2.783  CF0 6 H1   polymer 1 1 98 ? ? ? 
PRD_001076 H51 H51 H 0 1 N N N 5.441  49.436 16.685 -7.993  -2.318 2.431  CF0 6 H2   polymer 1 1 99 ? ? ? 
# 
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_001076 C1  O1  DOUB N N 1   
PRD_001076 C1  O2  SING N N 2   
PRD_001076 O2  C2  SING N N 3   
PRD_001076 C2  C3  SING N N 4   
PRD_001076 C2  H1  SING N N 5   
PRD_001076 C2  H2  SING N N 6   
PRD_001076 C3  C4  DOUB Y N 7   
PRD_001076 C3  C8  SING Y N 8   
PRD_001076 C4  C5  SING Y N 9   
PRD_001076 C4  H3  SING N N 10  
PRD_001076 C5  C6  DOUB Y N 11  
PRD_001076 C5  H4  SING N N 12  
PRD_001076 C6  C7  SING Y N 13  
PRD_001076 C6  H5  SING N N 14  
PRD_001076 C7  C8  DOUB Y N 15  
PRD_001076 C7  H6  SING N N 16  
PRD_001076 C8  H7  SING N N 17  
PRD_001076 N1  C9  SING N N 18  
PRD_001076 N1  H8  SING N N 19  
PRD_001076 C9  C10 SING N N 20  
PRD_001076 C9  C11 SING N N 21  
PRD_001076 C9  H9  SING N N 22  
PRD_001076 C10 O3  DOUB N N 23  
PRD_001076 C11 C12 SING N N 24  
PRD_001076 C11 C13 SING N N 25  
PRD_001076 C11 H10 SING N N 26  
PRD_001076 C12 H11 SING N N 27  
PRD_001076 C12 H12 SING N N 28  
PRD_001076 C12 H13 SING N N 29  
PRD_001076 C13 H14 SING N N 30  
PRD_001076 C13 H15 SING N N 31  
PRD_001076 C13 H16 SING N N 32  
PRD_001076 N2  C14 SING N N 33  
PRD_001076 N2  H17 SING N N 34  
PRD_001076 C14 C15 SING N N 35  
PRD_001076 C14 C16 SING N N 36  
PRD_001076 C14 H18 SING N N 37  
PRD_001076 C15 O4  DOUB N N 38  
PRD_001076 C16 C17 SING N N 39  
PRD_001076 C16 H19 SING N N 40  
PRD_001076 C16 H20 SING N N 41  
PRD_001076 C17 C18 SING N N 42  
PRD_001076 C17 H21 SING N N 43  
PRD_001076 C17 H22 SING N N 44  
PRD_001076 C18 N3  SING N N 45  
PRD_001076 C18 H23 SING N N 46  
PRD_001076 C18 H24 SING N N 47  
PRD_001076 N3  C19 SING N N 48  
PRD_001076 N3  H25 SING N N 49  
PRD_001076 C19 N4  SING N N 50  
PRD_001076 C19 N5  DOUB N N 51  
PRD_001076 N4  H26 SING N N 52  
PRD_001076 N4  H27 SING N N 53  
PRD_001076 N5  H28 SING N N 54  
PRD_001076 N5  H29 SING N N 55  
PRD_001076 N6  C20 SING N N 56  
PRD_001076 N6  C24 SING N N 57  
PRD_001076 C20 C21 SING N N 58  
PRD_001076 C20 C22 SING N N 59  
PRD_001076 C20 H30 SING N N 60  
PRD_001076 C21 O5  DOUB N N 61  
PRD_001076 C22 C23 SING N N 62  
PRD_001076 C22 H31 SING N N 63  
PRD_001076 C22 H32 SING N N 64  
PRD_001076 C23 C24 SING N N 65  
PRD_001076 C23 H33 SING N N 66  
PRD_001076 C23 H34 SING N N 67  
PRD_001076 C24 H35 SING N N 68  
PRD_001076 C24 H36 SING N N 69  
PRD_001076 N7  C25 SING N N 70  
PRD_001076 N7  H37 SING N N 71  
PRD_001076 C25 C26 SING N N 72  
PRD_001076 C25 C27 SING N N 73  
PRD_001076 C25 H38 SING N N 74  
PRD_001076 C26 O6  DOUB N N 75  
PRD_001076 C27 C28 SING N N 76  
PRD_001076 C27 H39 SING N N 77  
PRD_001076 C27 H40 SING N N 78  
PRD_001076 C28 C29 SING N N 79  
PRD_001076 C28 H41 SING N N 80  
PRD_001076 C28 H42 SING N N 81  
PRD_001076 C29 N8  SING N N 82  
PRD_001076 C29 H43 SING N N 83  
PRD_001076 C29 H44 SING N N 84  
PRD_001076 N8  C30 SING N N 85  
PRD_001076 N8  H45 SING N N 86  
PRD_001076 C30 N9  SING N N 87  
PRD_001076 C30 N10 DOUB N N 88  
PRD_001076 N9  H46 SING N N 89  
PRD_001076 N9  H47 SING N N 90  
PRD_001076 N10 H48 SING N N 91  
PRD_001076 N10 H49 SING N N 92  
PRD_001076 C31 F1  SING N N 93  
PRD_001076 C31 H50 SING N N 94  
PRD_001076 C31 H51 SING N N 95  
PRD_001076 C1  N1  SING N N 96  
PRD_001076 C10 N2  SING N N 97  
PRD_001076 C15 N6  SING N N 98  
PRD_001076 C21 N7  SING N N 99  
PRD_001076 C26 C31 SING N N 100 
# 
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_001076 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)CF)CCCNC(=[NH2+])/N)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CCCNC(=[NH2+])\N)CCC2"                                                                                                                                                                        
PRD_001076 InChI            InChI                1.03  "InChI=1S/C31H49FN10O6/c1-19(2)25(41-31(47)48-18-20-9-4-3-5-10-20)27(45)40-22(12-7-15-38-30(35)36)28(46)42-16-8-13-23(42)26(44)39-21(24(43)17-32)11-6-14-37-29(33)34/h3-5,9-10,19,21-23,25H,6-8,11-18H2,1-2H3,(H,39,44)(H,40,45)(H,41,47)(H4,33,34,37)(H4,35,36,38)/p+2" 
PRD_001076 InChIKey         InChI                1.03  DYQKGOBRZWMAHV-UHFFFAOYSA-P                                                                                                                                                                                                                                              
PRD_001076 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CF"                                                                                                                                                          
PRD_001076 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CF"                                                                                                                                                                
PRD_001076 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CF)NC(=O)OCc2ccccc2"                                                                                                                                                         
PRD_001076 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)CF)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_001076 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R)-6-{[amino(iminio)methyl]amino}-1-fluoro-2-oxohexan-3-yl]-L-prolinamide"                                                                                                        
PRD_001076 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4S)-5-[(2S)-2-[[(3S)-6-[[azaniumylidene(azanyl)methyl]amino]-1-fluoranyl-2-oxidanylidene-hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
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