data_PRDCC_001093
# 
_chem_comp.id                                    PRD_001093 
_chem_comp.name                                  "D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide" 
_chem_comp.formula                               "C26 H43 N8 O4" 
_chem_comp.formula_weight                        531.671 
_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_001093 N1  N1  N 0 1 N N N 16.576 -24.714 -20.376 4.692  1.579  0.721  DPN 1 N    polymer 1 1 1  ? ? ? 
PRD_001093 C1  C1  C 0 1 N N R 17.893 -24.075 -20.526 4.526  0.209  0.217  DPN 1 CA   polymer 1 1 2  ? ? ? 
PRD_001093 C2  C2  C 0 1 N N N 17.786 -22.590 -20.401 3.177  0.076  -0.441 DPN 1 C    polymer 1 1 3  ? ? ? 
PRD_001093 O1  O1  O 0 1 N N N 17.280 -22.081 -19.403 2.582  1.065  -0.812 DPN 1 O    polymer 1 1 4  ? ? ? 
PRD_001093 C3  C3  C 0 1 N N N 18.848 -24.718 -19.503 5.623  -0.094 -0.805 DPN 1 CB   polymer 1 1 5  ? ? ? 
PRD_001093 C4  C4  C 0 1 Y N N 20.206 -24.079 -19.631 6.966  -0.081 -0.120 DPN 1 CG   polymer 1 1 6  ? ? ? 
PRD_001093 C5  C5  C 0 1 Y N N 20.740 -23.349 -18.573 7.474  -1.244 0.426  DPN 1 CD1  polymer 1 1 7  ? ? ? 
PRD_001093 C6  C6  C 0 1 Y N N 20.931 -24.203 -20.813 7.691  1.094  -0.043 DPN 1 CD2  polymer 1 1 8  ? ? ? 
PRD_001093 C7  C7  C 0 1 Y N N 22.003 -22.759 -18.713 8.705  -1.232 1.055  DPN 1 CE1  polymer 1 1 9  ? ? ? 
PRD_001093 C8  C8  C 0 1 Y N N 22.176 -23.617 -20.951 8.922  1.106  0.586  DPN 1 CE2  polymer 1 1 10 ? ? ? 
PRD_001093 C9  C9  C 0 1 Y N N 22.728 -22.900 -19.902 9.428  -0.057 1.137  DPN 1 CZ   polymer 1 1 11 ? ? ? 
PRD_001093 N2  N2  N 0 1 N N N 18.247 -21.820 -21.400 2.630  -1.144 -0.615 PRO 2 N    polymer 1 1 12 ? ? ? 
PRD_001093 C10 C10 C 0 1 N N S 18.142 -20.358 -21.235 1.327  -1.418 -1.239 PRO 2 CA   polymer 1 1 13 ? ? ? 
PRD_001093 C11 C11 C 0 1 N N N 16.706 -19.877 -21.158 0.234  -0.724 -0.468 PRO 2 C    polymer 1 1 14 ? ? ? 
PRD_001093 O2  O2  O 0 1 N N N 15.779 -20.523 -21.709 0.509  -0.061 0.511  PRO 2 O    polymer 1 1 15 ? ? ? 
PRD_001093 C12 C12 C 0 1 N N N 18.809 -19.819 -22.515 1.110  -2.945 -1.196 PRO 2 CB   polymer 1 1 16 ? ? ? 
PRD_001093 C13 C13 C 0 1 N N N 18.673 -20.916 -23.507 2.046  -3.397 -0.044 PRO 2 CG   polymer 1 1 17 ? ? ? 
PRD_001093 C14 C14 C 0 1 N N N 18.862 -22.166 -22.710 3.243  -2.425 -0.219 PRO 2 CD   polymer 1 1 18 ? ? ? 
PRD_001093 N3  N3  N 0 1 N N N 16.547 -18.756 -20.455 -1.049 -0.839 -0.865 DAR 3 N    polymer 1 1 19 ? ? ? 
PRD_001093 C15 C15 C 0 1 N N R 15.267 -18.148 -20.265 -2.111 -0.164 -0.115 DAR 3 CA   polymer 1 1 20 ? ? ? 
PRD_001093 C16 C16 C 0 1 N N N 14.502 -18.928 -19.209 -3.435 -0.899 -0.333 DAR 3 CB   polymer 1 1 21 ? ? ? 
PRD_001093 C17 C17 C 0 1 N N N 13.532 -18.104 -18.419 -3.344 -2.303 0.268  DAR 3 CG   polymer 1 1 22 ? ? ? 
PRD_001093 C18 C18 C 0 1 N N N 13.482 -18.445 -16.933 -4.668 -3.038 0.049  DAR 3 CD   polymer 1 1 23 ? ? ? 
PRD_001093 N4  N4  N 0 1 N N N 12.810 -19.721 -16.804 -4.581 -4.382 0.625  DAR 3 NE   polymer 1 1 24 ? ? ? 
PRD_001093 C19 C19 C 0 1 N N N 12.200 -20.103 -15.600 -5.653 -5.229 0.550  DAR 3 CZ   polymer 1 1 25 ? ? ? 
PRD_001093 N5  N5  N 0 1 N N N 12.243 -19.357 -14.547 -6.775 -4.831 -0.046 DAR 3 NH1  polymer 1 1 26 ? ? ? 
PRD_001093 N6  N6  N 1 1 N N N 11.560 -21.288 -15.607 -5.574 -6.451 1.074  DAR 3 NH2  polymer 1 1 27 ? ? ? 
PRD_001093 C20 C20 C 0 1 N N N 14.500 -18.021 -21.573 -2.241 1.258  -0.597 DAR 3 C    polymer 1 1 28 ? ? ? 
PRD_001093 O3  O3  O 0 1 N N N 13.279 -18.260 -21.588 -1.517 1.668  -1.480 DAR 3 O    polymer 1 1 29 ? ? ? 
PRD_001093 N7  N7  N 0 1 N N N 15.187 -17.670 -22.673 -3.161 2.075  -0.047 ILE 4 N    polymer 1 1 30 ? ? ? 
PRD_001093 C21 C21 C 0 1 N N S 14.549 -17.498 -24.018 -3.287 3.457  -0.515 ILE 4 CA   polymer 1 1 31 ? ? ? 
PRD_001093 C22 C22 C 0 1 N N N 13.906 -18.783 -24.541 -2.293 4.326  0.211  ILE 4 C    polymer 1 1 32 ? ? ? 
PRD_001093 O4  O4  O 0 1 N N N 13.065 -18.724 -25.461 -1.819 3.956  1.265  ILE 4 O    polymer 1 1 33 ? ? ? 
PRD_001093 C23 C23 C 0 1 N N S 15.506 -16.855 -25.033 -4.704 3.963  -0.238 ILE 4 CB   polymer 1 1 34 ? ? ? 
PRD_001093 C24 C24 C 0 1 N N N 16.789 -17.705 -25.146 -5.011 3.827  1.255  ILE 4 CG1  polymer 1 1 35 ? ? ? 
PRD_001093 C25 C25 C 0 1 N N N 15.756 -15.409 -24.696 -5.708 3.134  -1.042 ILE 4 CG2  polymer 1 1 36 ? ? ? 
PRD_001093 C26 C26 C 0 1 N N N 17.721 -17.354 -26.304 -6.369 4.464  1.557  ILE 4 CD1  polymer 1 1 37 ? ? ? 
PRD_001093 N8  N8  N 0 1 N N N 14.266 -20.072 -24.004 -1.929 5.515  -0.310 NH2 5 N    polymer 1 1 38 ? ? ? 
PRD_001093 H1  H1  H 0 1 N N N 16.674 -25.705 -20.463 5.562  1.677  1.223  DPN 1 H    polymer 1 1 39 ? ? ? 
PRD_001093 H2  H2  H 0 1 N Y N 16.200 -24.494 -19.476 4.629  2.251  -0.030 DPN 1 H2   polymer 1 1 40 ? ? ? 
PRD_001093 H3  H3  H 0 1 N N N 18.278 -24.306 -21.530 4.597  -0.494 1.046  DPN 1 HA   polymer 1 1 41 ? ? ? 
PRD_001093 H4  H4  H 0 1 N N N 18.460 -24.559 -18.486 5.450  -1.076 -1.245 DPN 1 HB2  polymer 1 1 42 ? ? ? 
PRD_001093 H5  H5  H 0 1 N N N 18.928 -25.797 -19.701 5.609  0.663  -1.590 DPN 1 HB3  polymer 1 1 43 ? ? ? 
PRD_001093 H6  H6  H 0 1 N N N 20.186 -23.238 -17.653 6.910  -2.163 0.363  DPN 1 HD1  polymer 1 1 44 ? ? ? 
PRD_001093 H7  H7  H 0 1 N N N 20.514 -24.766 -21.635 7.296  2.001  -0.474 DPN 1 HD2  polymer 1 1 45 ? ? ? 
PRD_001093 H8  H8  H 0 1 N N N 22.421 -22.190 -17.896 9.102  -2.141 1.483  DPN 1 HE1  polymer 1 1 46 ? ? ? 
PRD_001093 H9  H9  H 0 1 N N N 22.719 -23.719 -21.879 9.489  2.023  0.646  DPN 1 HE2  polymer 1 1 47 ? ? ? 
PRD_001093 H10 H10 H 0 1 N N N 23.707 -22.455 -20.001 10.390 -0.047 1.628  DPN 1 HZ   polymer 1 1 48 ? ? ? 
PRD_001093 H11 H11 H 0 1 N N N 18.704 -20.023 -20.350 1.330  -1.070 -2.272 PRO 2 HA   polymer 1 1 49 ? ? ? 
PRD_001093 H12 H12 H 0 1 N N N 18.295 -18.913 -22.867 0.072  -3.181 -0.965 PRO 2 HB2  polymer 1 1 50 ? ? ? 
PRD_001093 H13 H13 H 0 1 N N N 19.870 -19.591 -22.332 1.410  -3.403 -2.139 PRO 2 HB3  polymer 1 1 51 ? ? ? 
PRD_001093 H14 H14 H 0 1 N N N 17.676 -20.898 -23.972 1.566  -3.261 0.925  PRO 2 HG2  polymer 1 1 52 ? ? ? 
PRD_001093 H15 H15 H 0 1 N N N 19.444 -20.832 -24.288 2.362  -4.431 -0.180 PRO 2 HG3  polymer 1 1 53 ? ? ? 
PRD_001093 H16 H16 H 0 1 N N N 19.930 -22.405 -22.595 3.914  -2.782 -1.000 PRO 2 HD2  polymer 1 1 54 ? ? ? 
PRD_001093 H17 H17 H 0 1 N N N 18.344 -23.016 -23.178 3.780  -2.313 0.723  PRO 2 HD3  polymer 1 1 55 ? ? ? 
PRD_001093 H18 H18 H 0 1 N N N 17.351 -18.325 -20.046 -1.268 -1.368 -1.647 DAR 3 H    polymer 1 1 56 ? ? ? 
PRD_001093 H19 H19 H 0 1 N N N 15.419 -17.131 -19.875 -1.865 -0.167 0.947  DAR 3 HA   polymer 1 1 57 ? ? ? 
PRD_001093 H20 H20 H 0 1 N N N 13.943 -19.732 -19.711 -4.241 -0.347 0.151  DAR 3 HB2  polymer 1 1 58 ? ? ? 
PRD_001093 H21 H21 H 0 1 N N N 15.229 -19.368 -18.511 -3.637 -0.974 -1.402 DAR 3 HB3  polymer 1 1 59 ? ? ? 
PRD_001093 H22 H22 H 0 1 N N N 13.816 -17.046 -18.520 -2.539 -2.854 -0.217 DAR 3 HG2  polymer 1 1 60 ? ? ? 
PRD_001093 H23 H23 H 0 1 N N N 12.528 -18.256 -18.841 -3.142 -2.228 1.336  DAR 3 HG3  polymer 1 1 61 ? ? ? 
PRD_001093 H24 H24 H 0 1 N N N 14.503 -18.515 -16.529 -5.474 -2.486 0.534  DAR 3 HD2  polymer 1 1 62 ? ? ? 
PRD_001093 H25 H25 H 0 1 N N N 12.924 -17.669 -16.388 -4.871 -3.112 -1.019 DAR 3 HD3  polymer 1 1 63 ? ? ? 
PRD_001093 H26 H26 H 0 1 N N N 12.780 -20.341 -17.588 -3.764 -4.672 1.060  DAR 3 HE   polymer 1 1 64 ? ? ? 
PRD_001093 H27 H27 H 0 0 N N N 11.793 -19.654 -13.705 -6.833 -3.941 -0.428 DAR 3 HH11 polymer 1 1 65 ? ? ? 
PRD_001093 H28 H28 H 0 0 N N N 12.726 -18.482 -14.574 -7.535 -5.432 -0.100 DAR 3 HH12 polymer 1 1 66 ? ? ? 
PRD_001093 H29 H29 H 0 0 N N N 11.100 -21.613 -14.781 -6.334 -7.052 1.020  DAR 3 HH21 polymer 1 1 67 ? ? ? 
PRD_001093 H30 H30 H 0 0 N N N 11.545 -21.843 -16.439 -4.756 -6.741 1.508  DAR 3 HH22 polymer 1 1 68 ? ? ? 
PRD_001093 H31 H31 H 0 1 N N N 16.172 -17.516 -22.590 -3.740 1.747  0.659  ILE 4 H    polymer 1 1 69 ? ? ? 
PRD_001093 H32 H32 H 0 1 N N N 13.726 -16.781 -23.881 -3.090 3.497  -1.587 ILE 4 HA   polymer 1 1 70 ? ? ? 
PRD_001093 H33 H33 H 0 1 N N N 15.009 -16.886 -26.014 -4.780 5.010  -0.530 ILE 4 HB   polymer 1 1 71 ? ? ? 
PRD_001093 H34 H34 H 0 0 N N N 17.355 -17.587 -24.210 -5.037 2.771  1.526  ILE 4 HG12 polymer 1 1 72 ? ? ? 
PRD_001093 H35 H35 H 0 0 N N N 16.488 -18.756 -25.263 -4.236 4.331  1.833  ILE 4 HG13 polymer 1 1 73 ? ? ? 
PRD_001093 H36 H36 H 0 0 N N N 16.443 -14.973 -25.436 -5.631 2.087  -0.749 ILE 4 HG21 polymer 1 1 74 ? ? ? 
PRD_001093 H37 H37 H 0 0 N N N 14.803 -14.859 -24.711 -6.717 3.494  -0.845 ILE 4 HG22 polymer 1 1 75 ? ? ? 
PRD_001093 H38 H38 H 0 0 N N N 16.204 -15.338 -23.694 -5.489 3.231  -2.106 ILE 4 HG23 polymer 1 1 76 ? ? ? 
PRD_001093 H39 H39 H 0 0 N N N 18.596 -18.020 -26.286 -6.587 4.367  2.620  ILE 4 HD11 polymer 1 1 77 ? ? ? 
PRD_001093 H40 H40 H 0 0 N N N 17.185 -17.479 -27.257 -6.343 5.520  1.286  ILE 4 HD12 polymer 1 1 78 ? ? ? 
PRD_001093 H41 H41 H 0 0 N N N 18.053 -16.310 -26.204 -7.143 3.960  0.979  ILE 4 HD13 polymer 1 1 79 ? ? ? 
PRD_001093 H42 H42 H 0 1 N N N 13.843 -20.901 -24.369 -2.361 5.844  -1.114 NH2 5 HN1  polymer 1 1 80 ? ? ? 
PRD_001093 H43 H43 H 0 1 N N N 14.938 -20.136 -23.267 -1.236 6.041  0.118  NH2 5 HN2  polymer 1 1 81 ? ? ? 
# 
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_001093 N1  C1  SING N N 1  
PRD_001093 N1  H1  SING N N 2  
PRD_001093 N1  H2  SING N N 3  
PRD_001093 C1  C2  SING N N 4  
PRD_001093 C1  C3  SING N N 5  
PRD_001093 C1  H3  SING N N 6  
PRD_001093 C2  O1  DOUB N N 7  
PRD_001093 C3  C4  SING N N 8  
PRD_001093 C3  H4  SING N N 9  
PRD_001093 C3  H5  SING N N 10 
PRD_001093 C4  C5  DOUB Y N 11 
PRD_001093 C4  C6  SING Y N 12 
PRD_001093 C5  C7  SING Y N 13 
PRD_001093 C5  H6  SING N N 14 
PRD_001093 C6  C8  DOUB Y N 15 
PRD_001093 C6  H7  SING N N 16 
PRD_001093 C7  C9  DOUB Y N 17 
PRD_001093 C7  H8  SING N N 18 
PRD_001093 C8  C9  SING Y N 19 
PRD_001093 C8  H9  SING N N 20 
PRD_001093 C9  H10 SING N N 21 
PRD_001093 N2  C10 SING N N 22 
PRD_001093 N2  C14 SING N N 23 
PRD_001093 C10 C11 SING N N 24 
PRD_001093 C10 C12 SING N N 25 
PRD_001093 C10 H11 SING N N 26 
PRD_001093 C11 O2  DOUB N N 27 
PRD_001093 C12 C13 SING N N 28 
PRD_001093 C12 H12 SING N N 29 
PRD_001093 C12 H13 SING N N 30 
PRD_001093 C13 C14 SING N N 31 
PRD_001093 C13 H14 SING N N 32 
PRD_001093 C13 H15 SING N N 33 
PRD_001093 C14 H16 SING N N 34 
PRD_001093 C14 H17 SING N N 35 
PRD_001093 N3  C15 SING N N 36 
PRD_001093 N3  H18 SING N N 37 
PRD_001093 C15 C16 SING N N 38 
PRD_001093 C15 C20 SING N N 39 
PRD_001093 C15 H19 SING N N 40 
PRD_001093 C16 C17 SING N N 41 
PRD_001093 C16 H20 SING N N 42 
PRD_001093 C16 H21 SING N N 43 
PRD_001093 C17 C18 SING N N 44 
PRD_001093 C17 H22 SING N N 45 
PRD_001093 C17 H23 SING N N 46 
PRD_001093 C18 N4  SING N N 47 
PRD_001093 C18 H24 SING N N 48 
PRD_001093 C18 H25 SING N N 49 
PRD_001093 N4  C19 SING N N 50 
PRD_001093 N4  H26 SING N N 51 
PRD_001093 C19 N5  SING N N 52 
PRD_001093 C19 N6  DOUB N N 53 
PRD_001093 N5  H27 SING N N 54 
PRD_001093 N5  H28 SING N N 55 
PRD_001093 N6  H29 SING N N 56 
PRD_001093 N6  H30 SING N N 57 
PRD_001093 C20 O3  DOUB N N 58 
PRD_001093 N7  C21 SING N N 59 
PRD_001093 N7  H31 SING N N 60 
PRD_001093 C21 C22 SING N N 61 
PRD_001093 C21 C23 SING N N 62 
PRD_001093 C21 H32 SING N N 63 
PRD_001093 C22 O4  DOUB N N 64 
PRD_001093 C23 C24 SING N N 65 
PRD_001093 C23 C25 SING N N 66 
PRD_001093 C23 H33 SING N N 67 
PRD_001093 C24 C26 SING N N 68 
PRD_001093 C24 H34 SING N N 69 
PRD_001093 C24 H35 SING N N 70 
PRD_001093 C25 H36 SING N N 71 
PRD_001093 C25 H37 SING N N 72 
PRD_001093 C25 H38 SING N N 73 
PRD_001093 C26 H39 SING N N 74 
PRD_001093 C26 H40 SING N N 75 
PRD_001093 C26 H41 SING N N 76 
PRD_001093 N8  H42 SING N N 77 
PRD_001093 N8  H43 SING N N 78 
PRD_001093 C2  N2  SING N N 79 
PRD_001093 C11 N3  SING N N 80 
PRD_001093 C20 N7  SING N N 81 
PRD_001093 C22 N8  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_001093 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)N)C(C)CC)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2"                                                                                                                                                                               
PRD_001093 InChI            InChI                1.03  "InChI=1S/C26H42N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-21H,3,7-8,11-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/p+1/t16-,18+,19+,20-,21-/m0/s1" 
PRD_001093 InChIKey         InChI                1.03  VPNBFWCPRFMOSM-MYGYKHERSA-O                                                                                                                                                                                                                               
PRD_001093 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2)C(N)=O"                                                                                                                                                            
PRD_001093 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O"                                                                                                                                                                   
PRD_001093 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N"                                                                                                                                                          
PRD_001093 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N"                                                                                                                                                                                  
# 
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_001093 "SYSTEMATIC NAME" ACDLabs              12.01 "D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide"                                                                                                                               
PRD_001093 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4R)-5-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
