data_PRDCC_001030
# 
_chem_comp.id                                    PRD_001030 
_chem_comp.name                                  "ACE-PHE-GLU-LYS-ALA chloromethylketone INHIBITOR" 
_chem_comp.formula                               "C26 H41 Cl N5 O7" 
_chem_comp.formula_weight                        571.086 
_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_001030 C1  C1  C  0 1 N N N -62.049 5.205  12.179 5.935   1.035  1.451  ACE 1 C   polymer 1 1 1  ? ? ? 
PRD_001030 O1  O1  O  0 1 N N N -60.836 5.294  12.001 5.227   0.398  2.201  ACE 1 O   polymer 1 1 2  ? ? ? 
PRD_001030 C2  C2  C  0 1 N N N -62.703 3.927  12.614 7.111   1.805  1.997  ACE 1 CH3 polymer 1 1 3  ? ? ? 
PRD_001030 N1  N1  N  0 1 N N N -62.875 6.208  11.900 5.674   1.051  0.129  PHE 2 N   polymer 1 1 4  ? ? ? 
PRD_001030 C3  C3  C  0 1 N N S -62.467 7.297  11.023 4.535   0.298  -0.402 PHE 2 CA  polymer 1 1 5  ? ? ? 
PRD_001030 C4  C4  C  0 1 N N N -61.327 8.085  11.655 3.262   0.804  0.227  PHE 2 C   polymer 1 1 6  ? ? ? 
PRD_001030 O2  O2  O  0 1 N N N -61.140 8.052  12.872 3.304   1.422  1.269  PHE 2 O   polymer 1 1 7  ? ? ? 
PRD_001030 C5  C5  C  0 1 N N N -63.643 8.235  10.748 4.709   -1.187 -0.077 PHE 2 CB  polymer 1 1 8  ? ? ? 
PRD_001030 C6  C6  C  0 1 Y N N -63.777 9.348  11.750 5.915   -1.722 -0.805 PHE 2 CG  polymer 1 1 9  ? ? ? 
PRD_001030 C7  C7  C  0 1 Y N N -63.113 10.550 11.560 7.160   -1.682 -0.204 PHE 2 CD1 polymer 1 1 10 ? ? ? 
PRD_001030 C8  C8  C  0 1 Y N N -64.564 9.195  12.881 5.776   -2.259 -2.072 PHE 2 CD2 polymer 1 1 11 ? ? ? 
PRD_001030 C9  C9  C  0 1 Y N N -63.230 11.579 12.478 8.266   -2.173 -0.872 PHE 2 CE1 polymer 1 1 12 ? ? ? 
PRD_001030 C10 C10 C  0 1 Y N N -64.685 10.220 13.804 6.883   -2.750 -2.740 PHE 2 CE2 polymer 1 1 13 ? ? ? 
PRD_001030 C11 C11 C  0 1 Y N N -64.017 11.414 13.601 8.128   -2.705 -2.141 PHE 2 CZ  polymer 1 1 14 ? ? ? 
PRD_001030 N2  N2  N  0 1 N N N -60.565 8.792  10.826 2.077   0.568  -0.370 GLU 3 N   polymer 1 1 15 ? ? ? 
PRD_001030 C12 C12 C  0 1 N N S -59.500 9.656  11.322 0.839   1.060  0.241  GLU 3 CA  polymer 1 1 16 ? ? ? 
PRD_001030 C13 C13 C  0 1 N N N -59.196 10.789 10.351 -0.318  0.206  -0.211 GLU 3 C   polymer 1 1 17 ? ? ? 
PRD_001030 O3  O3  O  0 1 N N N -58.872 10.555 9.186  -0.127  -0.721 -0.969 GLU 3 O   polymer 1 1 18 ? ? ? 
PRD_001030 C14 C14 C  0 1 N N N -58.229 8.853  11.613 0.600   2.510  -0.186 GLU 3 CB  polymer 1 1 19 ? ? ? 
PRD_001030 C15 C15 C  0 1 N N N -58.332 7.946  12.828 1.711   3.397  0.379  GLU 3 CG  polymer 1 1 20 ? ? ? 
PRD_001030 C16 C16 C  0 1 N N N -56.983 7.673  13.464 1.476   4.825  -0.042 GLU 3 CD  polymer 1 1 21 ? ? ? 
PRD_001030 O4  O4  O  0 1 N N N -56.800 6.572  14.026 0.518   5.104  -0.724 GLU 3 OE1 polymer 1 1 22 ? ? ? 
PRD_001030 O5  O5  O  0 1 N N N -56.106 8.560  13.402 2.330   5.787  0.341  GLU 3 OE2 polymer 1 1 23 ? ? ? 
PRD_001030 N3  N3  N  0 1 N N N -59.307 12.019 10.842 -1.564  0.474  0.227  LYS 4 N   polymer 1 1 24 ? ? ? 
PRD_001030 C17 C17 C  0 1 N N S -59.015 13.198 10.038 -2.688  -0.356 -0.213 LYS 4 CA  polymer 1 1 25 ? ? ? 
PRD_001030 C18 C18 C  0 1 N N N -57.530 13.537 10.102 -3.965  0.441  -0.126 LYS 4 C   polymer 1 1 26 ? ? ? 
PRD_001030 O6  O6  O  0 1 N N N -56.821 13.087 11.002 -3.938  1.589  0.264  LYS 4 O   polymer 1 1 27 ? ? ? 
PRD_001030 C19 C19 C  0 1 N N N -59.843 14.391 10.517 -2.795  -1.589 0.687  LYS 4 CB  polymer 1 1 28 ? ? ? 
PRD_001030 C20 C20 C  0 1 N N N -59.581 14.776 11.962 -1.552  -2.462 0.505  LYS 4 CG  polymer 1 1 29 ? ? ? 
PRD_001030 C21 C21 C  0 1 N N N -60.239 16.098 12.316 -1.658  -3.695 1.405  LYS 4 CD  polymer 1 1 30 ? ? ? 
PRD_001030 C22 C22 C  0 1 N N N -59.886 16.516 13.735 -0.415  -4.568 1.223  LYS 4 CE  polymer 1 1 31 ? ? ? 
PRD_001030 N4  N4  N  1 1 N N N -60.417 17.864 14.070 -0.517  -5.752 2.087  LYS 4 NZ  polymer 1 1 32 ? ? ? 
PRD_001030 C23 C23 C  0 1 N N N -54.700 14.529 9.155  -7.563  -0.301 -0.239 ALV 5 C   polymer 1 1 33 ? ? ? 
PRD_001030 N5  N5  N  0 1 N N N -56.801 13.378 8.892  -5.136  -0.123 -0.482 ALV 5 N   polymer 1 1 34 ? ? ? 
PRD_001030 O7  O7  O  0 1 N N N -53.546 14.653 8.774  -7.695  -1.099 -1.417 ALV 5 O   polymer 1 1 35 ? ? ? 
PRD_001030 C24 C24 C  0 1 N N S -55.371 13.191 9.043  -6.377  0.652  -0.398 ALV 5 CA  polymer 1 1 36 ? ? ? 
PRD_001030 C25 C25 C  0 1 N N N -54.828 12.443 7.832  -6.552  1.475  -1.676 ALV 5 CB  polymer 1 1 37 ? ? ? 
PRD_001030 C26 C26 C  0 1 N N N -55.471 15.678 9.736  -8.843  0.510  -0.026 0QE 6 C1  polymer 1 1 38 ? ? ? 
PRD_001030 CL1 CL1 CL 0 0 N Y N ?       ?      ?      -10.216 -0.611 0.308  0QE 6 CL1 polymer 1 1 39 ? ? ? 
PRD_001030 H1  H1  H  0 1 N N N -61.938 3.145  12.733 7.164   1.669  3.077  ACE 1 H1  polymer 1 1 40 ? ? ? 
PRD_001030 H2  H2  H  0 1 N N N -63.217 4.086  13.574 8.029   1.438  1.539  ACE 1 H2  polymer 1 1 41 ? ? ? 
PRD_001030 H3  H3  H  0 1 N N N -63.434 3.612  11.855 6.989   2.864  1.768  ACE 1 H3  polymer 1 1 42 ? ? ? 
PRD_001030 H4  H4  H  0 1 N N N -63.792 6.215  12.299 6.241   1.561  -0.471 PHE 2 H   polymer 1 1 43 ? ? ? 
PRD_001030 H5  H5  H  0 1 N N N -62.118 6.884  10.065 4.484   0.430  -1.483 PHE 2 HA  polymer 1 1 44 ? ? ? 
PRD_001030 H6  H6  H  0 1 N N N -63.506 8.680  9.751  4.849   -1.310 0.997  PHE 2 HB2 polymer 1 1 45 ? ? ? 
PRD_001030 H7  H7  H  0 1 N N N -64.570 7.643  10.761 3.822   -1.735 -0.393 PHE 2 HB3 polymer 1 1 46 ? ? ? 
PRD_001030 H8  H8  H  0 1 N N N -62.496 10.685 10.684 7.268   -1.267 0.787  PHE 2 HD1 polymer 1 1 47 ? ? ? 
PRD_001030 H9  H9  H  0 1 N N N -65.089 8.265  13.044 4.803   -2.294 -2.539 PHE 2 HD2 polymer 1 1 48 ? ? ? 
PRD_001030 H10 H10 H  0 1 N N N -62.707 12.510 12.317 9.238   -2.141 -0.403 PHE 2 HE1 polymer 1 1 49 ? ? ? 
PRD_001030 H11 H11 H  0 1 N N N -65.300 10.087 14.682 6.774   -3.169 -3.729 PHE 2 HE2 polymer 1 1 50 ? ? ? 
PRD_001030 H12 H12 H  0 1 N N N -64.111 12.215 14.319 8.992   -3.088 -2.663 PHE 2 HZ  polymer 1 1 51 ? ? ? 
PRD_001030 H13 H13 H  0 1 N N N -60.726 8.730  9.841  2.043   0.074  -1.204 GLU 3 H   polymer 1 1 52 ? ? ? 
PRD_001030 H14 H14 H  0 1 N N N -59.831 10.108 12.269 0.925   1.010  1.326  GLU 3 HA  polymer 1 1 53 ? ? ? 
PRD_001030 H15 H15 H  0 1 N N N -58.006 8.230  10.735 0.603   2.573  -1.275 GLU 3 HB2 polymer 1 1 54 ? ? ? 
PRD_001030 H16 H16 H  0 1 N N N -57.404 9.561  11.780 -0.363  2.847  0.195  GLU 3 HB3 polymer 1 1 55 ? ? ? 
PRD_001030 H17 H17 H  0 1 N N N -58.983 8.427  13.573 1.709   3.334  1.467  GLU 3 HG2 polymer 1 1 56 ? ? ? 
PRD_001030 H18 H18 H  0 1 N N N -58.776 6.989  12.517 2.675   3.060  -0.002 GLU 3 HG3 polymer 1 1 57 ? ? ? 
PRD_001030 H19 H19 H  0 1 N N N -55.318 8.258  13.838 2.138   6.688  0.047  GLU 3 HE2 polymer 1 1 58 ? ? ? 
PRD_001030 H20 H20 H  0 1 N N N -59.599 12.139 11.791 -1.716  1.216  0.832  LYS 4 H   polymer 1 1 59 ? ? ? 
PRD_001030 H21 H21 H  0 1 N N N -59.278 12.995 8.989  -2.526  -0.672 -1.243 LYS 4 HA  polymer 1 1 60 ? ? ? 
PRD_001030 H22 H22 H  0 1 N N N -59.607 15.256 9.879  -2.868  -1.273 1.728  LYS 4 HB2 polymer 1 1 61 ? ? ? 
PRD_001030 H23 H23 H  0 1 N N N -60.908 14.138 10.413 -3.683  -2.160 0.418  LYS 4 HB3 polymer 1 1 62 ? ? ? 
PRD_001030 H24 H24 H  0 1 N N N -59.982 13.990 12.619 -1.479  -2.777 -0.536 LYS 4 HG2 polymer 1 1 63 ? ? ? 
PRD_001030 H25 H25 H  0 1 N N N -58.496 14.865 12.117 -0.664  -1.891 0.775  LYS 4 HG3 polymer 1 1 64 ? ? ? 
PRD_001030 H26 H26 H  0 1 N N N -59.892 16.872 11.616 -1.731  -3.379 2.446  LYS 4 HD2 polymer 1 1 65 ? ? ? 
PRD_001030 H27 H27 H  0 1 N N N -61.331 15.991 12.233 -2.546  -4.266 1.135  LYS 4 HD3 polymer 1 1 66 ? ? ? 
PRD_001030 H28 H28 H  0 1 N N N -60.311 15.783 14.437 -0.342  -4.883 0.182  LYS 4 HE2 polymer 1 1 67 ? ? ? 
PRD_001030 H29 H29 H  0 1 N N N -58.791 16.530 13.838 0.473   -3.997 1.493  LYS 4 HE3 polymer 1 1 68 ? ? ? 
PRD_001030 H30 H30 H  0 1 N N N -60.163 18.099 15.008 -0.585  -5.460 3.051  LYS 4 HZ1 polymer 1 1 69 ? ? ? 
PRD_001030 H31 H31 H  0 1 N N N -60.032 18.540 13.441 -1.339  -6.280 1.838  LYS 4 HZ2 polymer 1 1 70 ? ? ? 
PRD_001030 H32 H32 H  0 1 N N N -61.413 17.860 13.985 0.303   -6.327 1.967  LYS 4 HZ3 polymer 1 1 71 ? ? ? 
PRD_001030 H33 H33 H  0 1 N N N -57.245 13.394 7.996  -5.158  -1.041 -0.794 ALV 5 H   polymer 1 1 72 ? ? ? 
PRD_001030 H34 H34 H  0 1 N N N -53.262 15.550 8.909  -7.846  -0.588 -2.224 ALV 5 HO  polymer 1 1 73 ? ? ? 
PRD_001030 H35 H35 H  0 1 N N N -55.163 12.603 9.949  -6.330  1.321  0.461  ALV 5 HA  polymer 1 1 74 ? ? ? 
PRD_001030 H36 H36 H  0 1 N N N -55.322 11.463 7.754  -7.475  2.051  -1.614 ALV 5 HB1 polymer 1 1 75 ? ? ? 
PRD_001030 H37 H37 H  0 1 N N N -55.026 13.027 6.921  -5.707  2.154  -1.790 ALV 5 HB2 polymer 1 1 76 ? ? ? 
PRD_001030 H38 H38 H  0 1 N N N -53.744 12.298 7.946  -6.599  0.806  -2.536 ALV 5 HB3 polymer 1 1 77 ? ? ? 
PRD_001030 H39 H39 H  0 1 N N N -55.061 14.794 8.150  -7.396  -0.948 0.622  ALV 5 H1  polymer 1 1 78 ? ? ? 
PRD_001030 H40 H40 H  0 1 N N N -55.934 15.641 10.733 -8.710  1.183  0.820  0QE 6 HA  polymer 1 1 79 ? ? ? 
PRD_001030 H41 H41 H  0 1 N N N -55.999 16.416 9.114  -9.059  1.090  -0.923 0QE 6 HB  polymer 1 1 80 ? ? ? 
# 
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_001030 C1  O1  DOUB N N 1  
PRD_001030 C1  C2  SING N N 2  
PRD_001030 C2  H1  SING N N 3  
PRD_001030 C2  H2  SING N N 4  
PRD_001030 C2  H3  SING N N 5  
PRD_001030 N1  C3  SING N N 6  
PRD_001030 N1  H4  SING N N 7  
PRD_001030 C3  C4  SING N N 8  
PRD_001030 C3  C5  SING N N 9  
PRD_001030 C3  H5  SING N N 10 
PRD_001030 C4  O2  DOUB N N 11 
PRD_001030 C5  C6  SING N N 12 
PRD_001030 C5  H6  SING N N 13 
PRD_001030 C5  H7  SING N N 14 
PRD_001030 C6  C7  DOUB Y N 15 
PRD_001030 C6  C8  SING Y N 16 
PRD_001030 C7  C9  SING Y N 17 
PRD_001030 C7  H8  SING N N 18 
PRD_001030 C8  C10 DOUB Y N 19 
PRD_001030 C8  H9  SING N N 20 
PRD_001030 C9  C11 DOUB Y N 21 
PRD_001030 C9  H10 SING N N 22 
PRD_001030 C10 C11 SING Y N 23 
PRD_001030 C10 H11 SING N N 24 
PRD_001030 C11 H12 SING N N 25 
PRD_001030 N2  C12 SING N N 26 
PRD_001030 N2  H13 SING N N 27 
PRD_001030 C12 C13 SING N N 28 
PRD_001030 C12 C14 SING N N 29 
PRD_001030 C12 H14 SING N N 30 
PRD_001030 C13 O3  DOUB N N 31 
PRD_001030 C14 C15 SING N N 32 
PRD_001030 C14 H15 SING N N 33 
PRD_001030 C14 H16 SING N N 34 
PRD_001030 C15 C16 SING N N 35 
PRD_001030 C15 H17 SING N N 36 
PRD_001030 C15 H18 SING N N 37 
PRD_001030 C16 O4  DOUB N N 38 
PRD_001030 C16 O5  SING N N 39 
PRD_001030 O5  H19 SING N N 40 
PRD_001030 N3  C17 SING N N 41 
PRD_001030 N3  H20 SING N N 42 
PRD_001030 C17 C18 SING N N 43 
PRD_001030 C17 C19 SING N N 44 
PRD_001030 C17 H21 SING N N 45 
PRD_001030 C18 O6  DOUB N N 46 
PRD_001030 C19 C20 SING N N 47 
PRD_001030 C19 H22 SING N N 48 
PRD_001030 C19 H23 SING N N 49 
PRD_001030 C20 C21 SING N N 50 
PRD_001030 C20 H24 SING N N 51 
PRD_001030 C20 H25 SING N N 52 
PRD_001030 C21 C22 SING N N 53 
PRD_001030 C21 H26 SING N N 54 
PRD_001030 C21 H27 SING N N 55 
PRD_001030 C22 N4  SING N N 56 
PRD_001030 C22 H28 SING N N 57 
PRD_001030 C22 H29 SING N N 58 
PRD_001030 N4  H30 SING N N 59 
PRD_001030 N4  H31 SING N N 60 
PRD_001030 N4  H32 SING N N 61 
PRD_001030 O7  C23 SING N N 62 
PRD_001030 C23 C24 SING N N 63 
PRD_001030 C24 N5  SING N N 64 
PRD_001030 N5  H33 SING N N 65 
PRD_001030 O7  H34 SING N N 66 
PRD_001030 C25 C24 SING N N 67 
PRD_001030 C24 H35 SING N N 68 
PRD_001030 C25 H36 SING N N 69 
PRD_001030 C25 H37 SING N N 70 
PRD_001030 C25 H38 SING N N 71 
PRD_001030 C23 H39 SING N N 72 
PRD_001030 C26 CL1 SING N N 73 
PRD_001030 C26 H40 SING N N 74 
PRD_001030 C26 H41 SING N N 75 
PRD_001030 C1  N1  SING N N 76 
PRD_001030 C4  N2  SING N N 77 
PRD_001030 C13 N3  SING N N 78 
PRD_001030 C18 N5  SING N N 79 
PRD_001030 C23 C26 SING N N 80 
# 
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_001030 SMILES           ACDLabs              12.01 "ClCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCC(=O)O)CCCC[NH3+])C"                                                                                                                                                           
PRD_001030 InChI            InChI                1.03  "InChI=1S/C26H40ClN5O7/c1-16(22(34)15-27)29-24(37)19(10-6-7-13-28)31-25(38)20(11-12-23(35)36)32-26(39)21(30-17(2)33)14-18-8-4-3-5-9-18/h3-5,8-9,16,19-22,34H,6-7,10-15,28H2,1-2H3,(H,29,37)(H,30,33)(H,31,38)(H,32,39)(H,35,36)/p+1" 
PRD_001030 InChIKey         InChI                1.03  IQQFCUWOUHAXMY-UHFFFAOYSA-O                                                                                                                                                                                                          
PRD_001030 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H](O)CCl"                                                                                                                                       
PRD_001030 SMILES           CACTVS               3.370 "C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(C)=O)[CH](O)CCl"                                                                                                                                            
PRD_001030 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(CCl)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C"                                                                                                                                          
PRD_001030 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(CCl)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C"                                                                                                                                                           
# 
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_001030 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-phenylalanyl-L-alpha-glutamyl-6-ammonio-N-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]-L-norleucinamide"                                                                              
PRD_001030 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[[(2S)-4-chloranyl-3-oxidanyl-butan-2-yl]amino]-6-oxidanylidene-hexyl]azanium" 
# 
