data_PRDCC_000352
# 
_chem_comp.id                                    PRD_000352 
_chem_comp.name                                  "N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-L-prolyl-6-ammonio-N-(4-nitrophenyl)-L-norleucinamide" 
_chem_comp.formula                               "C27 H40 N7 O9" 
_chem_comp.formula_weight                        606.648 
_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_000352 C1  C1  C 0  1 N N N -7.661  -4.338 -15.211 12.290  0.460  0.007  SIN 1 C1   polymer 1 1 1  ? ? ? 
PRD_000352 O1  O1  O 0  1 N N N -7.207  -4.002 -14.095 12.442  -0.728 -0.157 SIN 1 O1   polymer 1 1 2  ? ? ? 
PRD_000352 O2  O2  O 0  1 N Y N -8.091  -5.516 -15.369 13.358  1.257  0.169  SIN 1 O2   polymer 1 1 3  ? ? ? 
PRD_000352 C2  C2  C 0  1 N N N -7.694  -3.326 -16.347 10.902  1.047  0.023  SIN 1 C2   polymer 1 1 4  ? ? ? 
PRD_000352 C3  C3  C 0  1 N N N -8.661  -2.175 -16.048 9.875   -0.068 -0.188 SIN 1 C3   polymer 1 1 5  ? ? ? 
PRD_000352 C4  C4  C 0  1 N N N -9.789  -2.630 -15.135 8.487   0.519  -0.172 SIN 1 C4   polymer 1 1 6  ? ? ? 
PRD_000352 O3  O3  O 0  1 N N N -10.594 -3.530 -15.472 8.334   1.711  -0.008 SIN 1 O3   polymer 1 1 7  ? ? ? 
PRD_000352 N1  N1  N 0  1 N N N -10.873 -1.726 -15.558 7.415   -0.280 -0.340 ALA 2 N    polymer 1 1 8  ? ? ? 
PRD_000352 C5  C5  C 0  1 N N S -12.271 -1.897 -15.094 6.066   0.290  -0.324 ALA 2 CA   polymer 1 1 9  ? ? ? 
PRD_000352 C6  C6  C 0  1 N N N -12.948 -3.092 -15.843 5.076   -0.772 0.082  ALA 2 C    polymer 1 1 10 ? ? ? 
PRD_000352 O4  O4  O 0  1 N N N -13.931 -3.702 -15.357 5.460   -1.895 0.333  ALA 2 O    polymer 1 1 11 ? ? ? 
PRD_000352 C7  C7  C 0  1 N N N -13.033 -0.607 -15.296 5.715   0.808  -1.720 ALA 2 CB   polymer 1 1 12 ? ? ? 
PRD_000352 N2  N2  N 0  1 N N N -12.388 -3.424 -17.013 3.765   -0.474 0.165  ALA 3 N    polymer 1 1 13 ? ? ? 
PRD_000352 C8  C8  C 0  1 N N S -12.880 -4.490 -17.852 2.803   -1.506 0.560  ALA 3 CA   polymer 1 1 14 ? ? ? 
PRD_000352 C9  C9  C 0  1 N N N -11.737 -5.184 -18.652 1.442   -1.161 0.011  ALA 3 C    polymer 1 1 15 ? ? ? 
PRD_000352 O5  O5  O 0  1 N N N -10.705 -4.589 -18.933 1.161   -0.006 -0.230 ALA 3 O    polymer 1 1 16 ? ? ? 
PRD_000352 C10 C10 C 0  1 N N N -13.941 -3.966 -18.728 2.733   -1.582 2.086  ALA 3 CB   polymer 1 1 17 ? ? ? 
PRD_000352 N3  N3  N 0  1 N N N -11.890 -6.479 -18.986 0.539   -2.135 -0.212 PRO 4 N    polymer 1 1 18 ? ? ? 
PRD_000352 C11 C11 C 0  1 N N S -10.695 -7.047 -19.635 -0.782  -1.954 -0.832 PRO 4 CA   polymer 1 1 19 ? ? ? 
PRD_000352 C12 C12 C 0  1 N N N -10.691 -6.593 -21.082 -1.602  -0.986 -0.018 PRO 4 C    polymer 1 1 20 ? ? ? 
PRD_000352 O6  O6  O 0  1 N N N -11.742 -6.514 -21.684 -1.135  -0.491 0.986  PRO 4 O    polymer 1 1 21 ? ? ? 
PRD_000352 C13 C13 C 0  1 N N N -10.942 -8.543 -19.566 -1.471  -3.335 -0.856 PRO 4 CB   polymer 1 1 22 ? ? ? 
PRD_000352 C14 C14 C 0  1 N N N -12.276 -8.691 -18.767 -0.730  -4.112 0.264  PRO 4 CG   polymer 1 1 23 ? ? ? 
PRD_000352 C15 C15 C 0  1 N N N -12.997 -7.444 -18.906 0.713   -3.561 0.119  PRO 4 CD   polymer 1 1 24 ? ? ? 
PRD_000352 N4  N4  N 0  1 N N N -9.535  -6.203 -21.597 -2.854  -0.671 -0.406 LYS 5 N    polymer 1 1 25 ? ? ? 
PRD_000352 C16 C16 C 0  1 N N S -9.356  -5.882 -23.014 -3.651  0.270  0.386  LYS 5 CA   polymer 1 1 26 ? ? ? 
PRD_000352 C17 C17 C 0  1 N N N -7.902  -6.176 -23.326 -5.116  0.006  0.153  LYS 5 C    polymer 1 1 27 ? ? ? 
PRD_000352 O7  O7  O 0  1 N N N -7.446  -7.314 -23.198 -5.461  -0.880 -0.600 LYS 5 O    polymer 1 1 28 ? ? ? 
PRD_000352 C18 C18 C 0  1 N N N -9.636  -4.411 -23.328 -3.317  1.702  -0.037 LYS 5 CB   polymer 1 1 29 ? ? ? 
PRD_000352 C19 C19 C 0  1 N N N -10.934 -3.898 -22.806 -1.860  2.010  0.314  LYS 5 CG   polymer 1 1 30 ? ? ? 
PRD_000352 C20 C20 C 0  1 N N N -11.441 -2.607 -23.495 -1.526  3.443  -0.108 LYS 5 CD   polymer 1 1 31 ? ? ? 
PRD_000352 C21 C21 C 0  1 N N N -13.029 -2.551 -23.387 -0.069  3.751  0.243  LYS 5 CE   polymer 1 1 32 ? ? ? 
PRD_000352 N5  N5  N 1  1 N N N -13.898 -3.231 -24.457 0.251   5.127  -0.162 LYS 5 NZ   polymer 1 1 33 ? ? ? 
PRD_000352 N6  N6  N 0  1 N N N -8.379  -6.875 -25.001 -6.043  0.755  0.781  NIT 6 N1   polymer 1 1 34 ? ? ? 
PRD_000352 C22 C22 C 0  1 Y N N -7.411  -7.202 -25.865 -7.401  0.575  0.494  NIT 6 C1   polymer 1 1 35 ? ? ? 
PRD_000352 C23 C23 C 0  1 Y N N -7.682  -7.070 -27.229 -7.889  -0.693 0.206  NIT 6 C2   polymer 1 1 36 ? ? ? 
PRD_000352 C24 C24 C 0  1 Y N N -6.702  -7.409 -28.166 -9.229  -0.868 -0.078 NIT 6 C3   polymer 1 1 37 ? ? ? 
PRD_000352 C25 C25 C 0  1 Y N N -5.458  -7.873 -27.712 -10.085 0.218  -0.076 NIT 6 C4   polymer 1 1 38 ? ? ? 
PRD_000352 N7  N7  N 1  1 N N N -4.426  -8.231 -28.613 -11.521 0.027  -0.380 NIT 6 N4   polymer 1 1 39 ? ? ? 
PRD_000352 O8  O8  O -1 1 N N N -3.298  -8.376 -28.122 -11.947 -1.085 -0.633 NIT 6 ON1  polymer 1 1 40 ? ? ? 
PRD_000352 O9  O9  O 0  1 N N N -4.615  -8.410 -29.829 -12.276 0.983  -0.378 NIT 6 ON2  polymer 1 1 41 ? ? ? 
PRD_000352 C26 C26 C 0  1 Y N N -5.205  -7.975 -26.321 -9.603  1.482  0.212  NIT 6 C5   polymer 1 1 42 ? ? ? 
PRD_000352 C27 C27 C 0  1 Y N N -6.172  -7.644 -25.382 -8.264  1.663  0.501  NIT 6 C6   polymer 1 1 43 ? ? ? 
PRD_000352 H1  H1  H 0  1 N Y N -7.996  -6.000 -14.557 14.228  0.836  0.147  SIN 1 HO2  polymer 1 1 44 ? ? ? 
PRD_000352 H2  H2  H 0  1 N N N -6.683  -2.916 -16.489 10.723  1.529  0.984  SIN 1 H21  polymer 1 1 45 ? ? ? 
PRD_000352 H3  H3  H 0  1 N N N -8.017  -3.833 -17.268 10.809  1.783  -0.776 SIN 1 H22  polymer 1 1 46 ? ? ? 
PRD_000352 H4  H4  H 0  1 N N N -8.109  -1.360 -15.558 10.054  -0.550 -1.149 SIN 1 H31  polymer 1 1 47 ? ? ? 
PRD_000352 H5  H5  H 0  1 N N N -9.089  -1.811 -16.994 9.968   -0.803 0.611  SIN 1 H32  polymer 1 1 48 ? ? ? 
PRD_000352 H6  H6  H 0  1 N N N -10.659 -0.972 -16.179 7.537   -1.234 -0.471 ALA 2 H    polymer 1 1 49 ? ? ? 
PRD_000352 H7  H7  H 0  1 N N N -12.263 -2.133 -14.020 6.028   1.113  0.389  ALA 2 HA   polymer 1 1 50 ? ? ? 
PRD_000352 H8  H8  H 0  1 N N N -14.070 -0.735 -14.951 4.711   1.232  -1.709 ALA 2 HB1  polymer 1 1 51 ? ? ? 
PRD_000352 H9  H9  H 0  1 N N N -12.552 0.197  -14.720 6.430   1.576  -2.014 ALA 2 HB2  polymer 1 1 52 ? ? ? 
PRD_000352 H10 H10 H 0  1 N N N -13.032 -0.344 -16.364 5.753   -0.016 -2.433 ALA 2 HB3  polymer 1 1 53 ? ? ? 
PRD_000352 H11 H11 H 0  1 N N N -11.589 -2.907 -17.321 3.457   0.424  -0.036 ALA 3 H    polymer 1 1 54 ? ? ? 
PRD_000352 H12 H12 H 0  1 N N N -13.327 -5.259 -17.204 3.121   -2.470 0.162  ALA 3 HA   polymer 1 1 55 ? ? ? 
PRD_000352 H13 H13 H 0  1 N N N -14.320 -4.775 -19.370 2.331   -0.647 2.478  ALA 3 HB1  polymer 1 1 56 ? ? ? 
PRD_000352 H14 H14 H 0  1 N N N -14.763 -3.571 -18.113 2.085   -2.408 2.380  ALA 3 HB2  polymer 1 1 57 ? ? ? 
PRD_000352 H15 H15 H 0  1 N N N -13.533 -3.160 -19.356 3.733   -1.743 2.488  ALA 3 HB3  polymer 1 1 58 ? ? ? 
PRD_000352 H16 H16 H 0  1 N N N -9.766  -6.765 -19.119 -0.666  -1.577 -1.849 PRO 4 HA   polymer 1 1 59 ? ? ? 
PRD_000352 H17 H17 H 0  1 N N N -11.047 -8.965 -20.576 -2.532  -3.240 -0.624 PRO 4 HB2  polymer 1 1 60 ? ? ? 
PRD_000352 H18 H18 H 0  1 N N N -10.118 -9.048 -19.041 -1.328  -3.820 -1.822 PRO 4 HB3  polymer 1 1 61 ? ? ? 
PRD_000352 H19 H19 H 0  1 N N N -12.872 -9.519 -19.178 -1.146  -3.876 1.243  PRO 4 HG2  polymer 1 1 62 ? ? ? 
PRD_000352 H20 H20 H 0  1 N N N -12.061 -8.886 -17.706 -0.757  -5.186 0.078  PRO 4 HG3  polymer 1 1 63 ? ? ? 
PRD_000352 H21 H21 H 0  1 N N N -13.638 -7.250 -18.033 1.239   -4.076 -0.684 PRO 4 HD2  polymer 1 1 64 ? ? ? 
PRD_000352 H22 H22 H 0  1 N N N -13.609 -7.432 -19.820 1.255   -3.669 1.059  PRO 4 HD3  polymer 1 1 65 ? ? ? 
PRD_000352 H23 H23 H 0  1 N N N -8.746  -6.124 -20.988 -3.227  -1.067 -1.209 LYS 5 H    polymer 1 1 66 ? ? ? 
PRD_000352 H24 H24 H 0  1 N N N -10.003 -6.519 -23.635 -3.421  0.140  1.443  LYS 5 HA   polymer 1 1 67 ? ? ? 
PRD_000352 H25 H25 H 0  1 N N N -8.828  -3.807 -22.889 -3.462  1.807  -1.112 LYS 5 HB2  polymer 1 1 68 ? ? ? 
PRD_000352 H26 H26 H 0  1 N N N -9.634  -4.288 -24.421 -3.972  2.397  0.488  LYS 5 HB3  polymer 1 1 69 ? ? ? 
PRD_000352 H27 H27 H 0  1 N N N -11.693 -4.682 -22.945 -1.715  1.906  1.390  LYS 5 HG2  polymer 1 1 70 ? ? ? 
PRD_000352 H28 H28 H 0  1 N N N -10.814 -3.690 -21.733 -1.205  1.315  -0.210 LYS 5 HG3  polymer 1 1 71 ? ? ? 
PRD_000352 H29 H29 H 0  1 N N N -11.006 -1.728 -22.997 -1.671  3.548  -1.183 LYS 5 HD2  polymer 1 1 72 ? ? ? 
PRD_000352 H30 H30 H 0  1 N N N -11.143 -2.613 -24.554 -2.181  4.138  0.417  LYS 5 HD3  polymer 1 1 73 ? ? ? 
PRD_000352 H31 H31 H 0  1 N N N -13.298 -3.008 -22.423 0.076   3.646  1.318  LYS 5 HE2  polymer 1 1 74 ? ? ? 
PRD_000352 H32 H32 H 0  1 N N N -13.309 -1.487 -23.380 0.586   3.056  -0.281 LYS 5 HE3  polymer 1 1 75 ? ? ? 
PRD_000352 H33 H33 H 0  1 N N N -14.864 -3.099 -24.236 1.212   5.330  0.069  LYS 5 HZ1  polymer 1 1 76 ? ? ? 
PRD_000352 H34 H34 H 0  1 N N N -13.703 -2.827 -25.351 0.117   5.224  -1.158 LYS 5 HZ2  polymer 1 1 77 ? ? ? 
PRD_000352 H35 H35 H 0  1 N N N -13.692 -4.209 -24.481 -0.355  5.770  0.323  LYS 5 HZ3  polymer 1 1 78 ? ? ? 
PRD_000352 H36 H36 H 0  0 N N N -9.341  -7.001 -25.244 -5.770  1.419  1.433  NIT 6 HN11 polymer 1 1 79 ? ? ? 
PRD_000352 H37 H37 H 0  1 N N N -8.645  -6.708 -27.558 -7.220  -1.542 0.203  NIT 6 H2   polymer 1 1 80 ? ? ? 
PRD_000352 H38 H38 H 0  1 N N N -6.899  -7.315 -29.224 -9.609  -1.854 -0.303 NIT 6 H3   polymer 1 1 81 ? ? ? 
PRD_000352 H39 H39 H 0  1 N N N -4.238  -8.318 -25.984 -10.274 2.328  0.213  NIT 6 H5   polymer 1 1 82 ? ? ? 
PRD_000352 H40 H40 H 0  1 N N N -5.978  -7.724 -24.323 -7.889  2.649  0.729  NIT 6 H6   polymer 1 1 83 ? ? ? 
# 
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_000352 C1  O1  DOUB N N 1  
PRD_000352 C1  O2  SING N N 2  
PRD_000352 C1  C2  SING N N 3  
PRD_000352 O2  H1  SING N N 4  
PRD_000352 C2  C3  SING N N 5  
PRD_000352 C2  H2  SING N N 6  
PRD_000352 C2  H3  SING N N 7  
PRD_000352 C3  C4  SING N N 8  
PRD_000352 C3  H4  SING N N 9  
PRD_000352 C3  H5  SING N N 10 
PRD_000352 C4  O3  DOUB N N 11 
PRD_000352 N1  C5  SING N N 12 
PRD_000352 N1  H6  SING N N 13 
PRD_000352 C5  C6  SING N N 14 
PRD_000352 C5  C7  SING N N 15 
PRD_000352 C5  H7  SING N N 16 
PRD_000352 C6  O4  DOUB N N 17 
PRD_000352 C7  H8  SING N N 18 
PRD_000352 C7  H9  SING N N 19 
PRD_000352 C7  H10 SING N N 20 
PRD_000352 N2  C8  SING N N 21 
PRD_000352 N2  H11 SING N N 22 
PRD_000352 C8  C9  SING N N 23 
PRD_000352 C8  C10 SING N N 24 
PRD_000352 C8  H12 SING N N 25 
PRD_000352 C9  O5  DOUB N N 26 
PRD_000352 C10 H13 SING N N 27 
PRD_000352 C10 H14 SING N N 28 
PRD_000352 C10 H15 SING N N 29 
PRD_000352 N3  C11 SING N N 30 
PRD_000352 N3  C15 SING N N 31 
PRD_000352 C11 C12 SING N N 32 
PRD_000352 C11 C13 SING N N 33 
PRD_000352 C11 H16 SING N N 34 
PRD_000352 C12 O6  DOUB N N 35 
PRD_000352 C13 C14 SING N N 36 
PRD_000352 C13 H17 SING N N 37 
PRD_000352 C13 H18 SING N N 38 
PRD_000352 C14 C15 SING N N 39 
PRD_000352 C14 H19 SING N N 40 
PRD_000352 C14 H20 SING N N 41 
PRD_000352 C15 H21 SING N N 42 
PRD_000352 C15 H22 SING N N 43 
PRD_000352 N4  C16 SING N N 44 
PRD_000352 N4  H23 SING N N 45 
PRD_000352 C16 C17 SING N N 46 
PRD_000352 C16 C18 SING N N 47 
PRD_000352 C16 H24 SING N N 48 
PRD_000352 C17 O7  DOUB N N 49 
PRD_000352 C18 C19 SING N N 50 
PRD_000352 C18 H25 SING N N 51 
PRD_000352 C18 H26 SING N N 52 
PRD_000352 C19 C20 SING N N 53 
PRD_000352 C19 H27 SING N N 54 
PRD_000352 C19 H28 SING N N 55 
PRD_000352 C20 C21 SING N N 56 
PRD_000352 C20 H29 SING N N 57 
PRD_000352 C20 H30 SING N N 58 
PRD_000352 C21 N5  SING N N 59 
PRD_000352 C21 H31 SING N N 60 
PRD_000352 C21 H32 SING N N 61 
PRD_000352 N5  H33 SING N N 62 
PRD_000352 N5  H34 SING N N 63 
PRD_000352 N5  H35 SING N N 64 
PRD_000352 N6  C22 SING N N 65 
PRD_000352 N6  H36 SING N N 66 
PRD_000352 C22 C23 DOUB Y N 67 
PRD_000352 C22 C27 SING Y N 68 
PRD_000352 C23 C24 SING Y N 69 
PRD_000352 C23 H37 SING N N 70 
PRD_000352 C24 C25 DOUB Y N 71 
PRD_000352 C24 H38 SING N N 72 
PRD_000352 C25 N7  SING N N 73 
PRD_000352 C25 C26 SING Y N 74 
PRD_000352 N7  O8  SING N N 75 
PRD_000352 N7  O9  DOUB N N 76 
PRD_000352 C26 C27 DOUB Y N 77 
PRD_000352 C26 H39 SING N N 78 
PRD_000352 C27 H40 SING N N 79 
PRD_000352 C4  N1  SING N N 80 
PRD_000352 C17 N6  SING N N 81 
PRD_000352 C6  N2  SING N N 82 
PRD_000352 C9  N3  SING N N 83 
PRD_000352 C12 N4  SING N N 84 
# 
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_000352 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)Nc1ccc([N+]([O-])=O)cc1)CCCC[NH3+])C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2"                                                                                                                                                                           
PRD_000352 InChI            InChI                1.03  "InChI=1S/C27H39N7O9/c1-16(29-22(35)12-13-23(36)37)24(38)30-17(2)27(41)33-15-5-7-21(33)26(40)32-20(6-3-4-14-28)25(39)31-18-8-10-19(11-9-18)34(42)43/h8-11,16-17,20-21H,3-7,12-15,28H2,1-2H3,(H,29,35)(H,30,38)(H,31,39)(H,32,40)(H,36,37)/p+1/t16-,17-,20+,21-/m0/s1" 
PRD_000352 InChIKey         InChI                1.03  SSKJMHLJNHUFHI-PZBISTMVSA-O                                                                                                                                                                                                                                           
PRD_000352 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+]([O-])=O"                                                                                                                                                           
PRD_000352 SMILES           CACTVS               3.370 "C[CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+]([O-])=O"                                                                                                                                                                 
PRD_000352 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+](=O)[O-])NC(=O)CCC(=O)O"                                                                                                                                                          
PRD_000352 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+](=O)[O-])NC(=O)CCC(=O)O"                                                                                                                                                                             
# 
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_000352 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-L-prolyl-6-ammonio-N-(4-nitrophenyl)-L-norleucinamide"                                                                                               
PRD_000352 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(5S)-6-[(4-nitrophenyl)amino]-6-oxidanylidene-5-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]hexyl]azanium" 
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