data_PRDCC_000772
# 
_chem_comp.id                                    PRD_000772 
_chem_comp.name                                  "Peptide aldehyde inhibitor Ac-ESTLQ-H" 
_chem_comp.formula                               "C25 H44 N6 O11" 
_chem_comp.formula_weight                        604.650 
_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_000772 C1  C1  C 0 1 N N N 27.957 51.462 -4.519 8.234  0.743  2.000  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000772 O1  O1  O 0 1 N N N 27.458 51.990 -5.526 7.528  -0.166 2.381  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000772 C2  C2  C 0 1 N N N 28.489 52.302 -3.380 9.323  1.276  2.894  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000772 N1  N1  N 0 1 N N N 27.791 50.199 -4.231 8.047  1.274  0.775  GLU 2 N    polymer 1 1 4  ? ? ? 
PRD_000772 C3  C3  C 0 1 N N S 28.117 49.022 -5.079 6.991  0.752  -0.096 GLU 2 CA   polymer 1 1 5  ? ? ? 
PRD_000772 C4  C4  C 0 1 N N N 26.846 48.246 -5.566 5.655  0.917  0.580  GLU 2 C    polymer 1 1 6  ? ? ? 
PRD_000772 O2  O2  O 0 1 N N N 25.928 48.832 -6.136 5.598  1.071  1.781  GLU 2 O    polymer 1 1 7  ? ? ? 
PRD_000772 C5  C5  C 0 1 N N N 29.123 48.070 -4.350 7.244  -0.732 -0.370 GLU 2 CB   polymer 1 1 8  ? ? ? 
PRD_000772 C6  C6  C 0 1 N N N 30.604 48.552 -4.251 8.541  -0.890 -1.167 GLU 2 CG   polymer 1 1 9  ? ? ? 
PRD_000772 C7  C7  C 0 1 N N N 31.487 48.056 -5.399 8.790  -2.352 -1.437 GLU 2 CD   polymer 1 1 10 ? ? ? 
PRD_000772 O3  O3  O 0 1 N N N 32.313 47.142 -5.165 8.010  -3.182 -1.034 GLU 2 OE1  polymer 1 1 11 ? ? ? 
PRD_000772 O4  O4  O 0 1 N N N 31.356 48.572 -6.536 9.878  -2.731 -2.125 GLU 2 OE2  polymer 1 1 12 ? ? ? 
PRD_000772 N2  N2  N 0 1 N N N 26.826 46.927 -5.355 4.523  0.894  -0.151 SER 3 N    polymer 1 1 13 ? ? ? 
PRD_000772 C8  C8  C 0 1 N N S 25.670 46.067 -5.655 3.223  1.055  0.506  SER 3 CA   polymer 1 1 14 ? ? ? 
PRD_000772 C9  C9  C 0 1 N N N 25.747 44.773 -4.826 2.152  0.408  -0.335 SER 3 C    polymer 1 1 15 ? ? ? 
PRD_000772 O5  O5  O 0 1 N N N 26.841 44.229 -4.618 2.445  -0.134 -1.379 SER 3 O    polymer 1 1 16 ? ? ? 
PRD_000772 C10 C10 C 0 1 N N N 25.597 45.740 -7.147 2.914  2.545  0.667  SER 3 CB   polymer 1 1 17 ? ? ? 
PRD_000772 O6  O6  O 0 1 N N N 24.392 45.059 -7.433 2.763  3.142  -0.622 SER 3 OG   polymer 1 1 18 ? ? ? 
PRD_000772 N3  N3  N 0 1 N N N 24.589 44.289 -4.366 0.868  0.432  0.075  THR 4 N    polymer 1 1 19 ? ? ? 
PRD_000772 C11 C11 C 0 1 N N S 24.519 43.229 -3.344 -0.173 -0.197 -0.742 THR 4 CA   polymer 1 1 20 ? ? ? 
PRD_000772 C12 C12 C 0 1 N N N 23.733 41.995 -3.816 -1.501 0.451  -0.448 THR 4 C    polymer 1 1 21 ? ? ? 
PRD_000772 O7  O7  O 0 1 N N N 22.506 42.006 -3.838 -1.572 1.349  0.364  THR 4 O    polymer 1 1 22 ? ? ? 
PRD_000772 C13 C13 C 0 1 N N R 23.925 43.774 -1.980 -0.249 -1.689 -0.412 THR 4 CB   polymer 1 1 23 ? ? ? 
PRD_000772 O8  O8  O 0 1 N N N 24.609 44.974 -1.598 -0.677 -1.856 0.941  THR 4 OG1  polymer 1 1 24 ? ? ? 
PRD_000772 C14 C14 C 0 1 N N N 23.999 42.728 -0.833 1.133  -2.322 -0.591 THR 4 CG2  polymer 1 1 25 ? ? ? 
PRD_000772 N4  N4  N 0 1 N N N 24.460 40.935 -4.169 -2.612 0.032  -1.087 LEU 5 N    polymer 1 1 26 ? ? ? 
PRD_000772 C15 C15 C 0 1 N N S 23.856 39.651 -4.498 -3.919 0.583  -0.722 LEU 5 CA   polymer 1 1 27 ? ? ? 
PRD_000772 C16 C16 C 0 1 N N N 23.577 38.863 -3.215 -4.991 -0.439 -1.001 LEU 5 C    polymer 1 1 28 ? ? ? 
PRD_000772 O9  O9  O 0 1 N N N 24.517 38.368 -2.564 -4.738 -1.414 -1.677 LEU 5 O    polymer 1 1 29 ? ? ? 
PRD_000772 C17 C17 C 0 1 N N N 24.782 38.830 -5.409 -4.189 1.843  -1.548 LEU 5 CB   polymer 1 1 30 ? ? ? 
PRD_000772 C18 C18 C 0 1 N N N 25.519 39.467 -6.588 -5.482 2.503  -1.063 LEU 5 CG   polymer 1 1 31 ? ? ? 
PRD_000772 C19 C19 C 0 1 N N N 26.611 38.545 -6.983 -5.286 3.021  0.363  LEU 5 CD1  polymer 1 1 32 ? ? ? 
PRD_000772 C20 C20 C 0 1 N N N 24.639 39.773 -7.813 -5.835 3.671  -1.986 LEU 5 CD2  polymer 1 1 33 ? ? ? 
PRD_000772 C21 C21 C 0 1 N N N 21.026 36.608 -2.053 -7.926 -1.136 -2.033 ECC 6 C    polymer 1 1 34 ? ? ? 
PRD_000772 N5  N5  N 0 1 N N N 22.418 38.422 -2.905 -6.230 -0.270 -0.499 ECC 6 N    polymer 1 1 35 ? ? ? 
PRD_000772 O10 O10 O 0 1 N N N 21.378 35.746 -0.954 -8.649 0.096  -2.043 ECC 6 O    polymer 1 1 36 ? ? ? 
PRD_000772 C22 C22 C 0 1 N N S 21.527 38.033 -1.805 -7.241 -1.315 -0.677 ECC 6 CA   polymer 1 1 37 ? ? ? 
PRD_000772 C23 C23 C 0 1 N N N 20.346 39.008 -1.622 -8.284 -1.211 0.438  ECC 6 CB   polymer 1 1 38 ? ? ? 
PRD_000772 C24 C24 C 0 1 N N N 19.479 41.289 -1.228 -8.650 -1.410 2.883  ECC 6 CD   polymer 1 1 39 ? ? ? 
PRD_000772 C25 C25 C 0 1 N N N 20.728 40.469 -1.423 -7.623 -1.512 1.785  ECC 6 CG   polymer 1 1 40 ? ? ? 
PRD_000772 O11 O11 O 0 1 N N N 18.697 41.390 -2.132 -9.797 -1.123 2.615  ECC 6 OE1  polymer 1 1 41 ? ? ? 
PRD_000772 N6  N6  N 0 1 N N N 19.293 41.908 -0.062 -8.293 -1.636 4.162  ECC 6 NE2  polymer 1 1 42 ? ? ? 
PRD_000772 H1  H1  H 0 1 N N N 28.352 53.368 -3.614 9.325  0.725  3.834  ACE 1 H1   polymer 1 1 43 ? ? ? 
PRD_000772 H2  H2  H 0 1 N N N 27.943 52.056 -2.457 10.288 1.157  2.401  ACE 1 H2   polymer 1 1 44 ? ? ? 
PRD_000772 H3  H3  H 0 1 N N N 29.560 52.093 -3.239 9.146  2.333  3.093  ACE 1 H3   polymer 1 1 45 ? ? ? 
PRD_000772 H4  H4  H 0 1 N N N 27.398 50.000 -3.333 8.612  2.001  0.471  GLU 2 H    polymer 1 1 46 ? ? ? 
PRD_000772 H5  H5  H 0 1 N N N 28.627 49.392 -5.981 6.993  1.301  -1.038 GLU 2 HA   polymer 1 1 47 ? ? ? 
PRD_000772 H6  H6  H 0 1 N N N 28.754 47.918 -3.325 7.331  -1.267 0.575  GLU 2 HB2  polymer 1 1 48 ? ? ? 
PRD_000772 H7  H7  H 0 1 N N N 29.121 47.110 -4.887 6.413  -1.142 -0.945 GLU 2 HB3  polymer 1 1 49 ? ? ? 
PRD_000772 H8  H8  H 0 1 N N N 30.613 49.652 -4.255 8.454  -0.356 -2.112 GLU 2 HG2  polymer 1 1 50 ? ? ? 
PRD_000772 H9  H9  H 0 1 N N N 31.027 48.186 -3.304 9.372  -0.480 -0.592 GLU 2 HG3  polymer 1 1 51 ? ? ? 
PRD_000772 H10 H10 H 0 1 N N N 31.963 48.163 -7.142 9.995  -3.680 -2.273 GLU 2 HE2  polymer 1 1 52 ? ? ? 
PRD_000772 H11 H11 H 0 1 N N N 27.644 46.499 -4.971 4.568  0.771  -1.112 SER 3 H    polymer 1 1 53 ? ? ? 
PRD_000772 H12 H12 H 0 1 N N N 24.748 46.598 -5.374 3.251  0.581  1.487  SER 3 HA   polymer 1 1 54 ? ? ? 
PRD_000772 H13 H13 H 0 1 N N N 25.634 46.674 -7.727 1.991  2.665  1.234  SER 3 HB2  polymer 1 1 55 ? ? ? 
PRD_000772 H14 H14 H 0 1 N N N 26.450 45.103 -7.423 3.733  3.030  1.199  SER 3 HB3  polymer 1 1 56 ? ? ? 
PRD_000772 H15 H15 H 0 1 N N N 24.353 44.859 -8.361 2.565  4.089  -0.596 SER 3 HG   polymer 1 1 57 ? ? ? 
PRD_000772 H16 H16 H 0 1 N N N 23.735 44.661 -4.730 0.634  0.865  0.910  THR 4 H    polymer 1 1 58 ? ? ? 
PRD_000772 H17 H17 H 0 1 N N N 25.546 42.897 -3.130 0.067  -0.070 -1.798 THR 4 HA   polymer 1 1 59 ? ? ? 
PRD_000772 H18 H18 H 0 1 N N N 22.863 44.003 -2.154 -0.960 -2.173 -1.081 THR 4 HB   polymer 1 1 60 ? ? ? 
PRD_000772 H19 H19 H 0 1 N N N 24.250 45.297 -0.780 -0.748 -2.779 1.220  THR 4 HG1  polymer 1 1 61 ? ? ? 
PRD_000772 H20 H20 H 0 0 N N N 23.574 43.160 0.085  1.844  -1.837 0.078  THR 4 HG21 polymer 1 1 62 ? ? ? 
PRD_000772 H21 H21 H 0 0 N N N 23.426 41.833 -1.116 1.079  -3.385 -0.356 THR 4 HG22 polymer 1 1 63 ? ? ? 
PRD_000772 H22 H22 H 0 0 N N N 25.049 42.451 -0.657 1.459  -2.194 -1.623 THR 4 HG23 polymer 1 1 64 ? ? ? 
PRD_000772 H23 H23 H 0 1 N N N 25.455 41.024 -4.209 -2.545 -0.635 -1.788 LEU 5 H    polymer 1 1 65 ? ? ? 
PRD_000772 H24 H24 H 0 1 N N N 22.904 39.815 -5.024 -3.924 0.836  0.338  LEU 5 HA   polymer 1 1 66 ? ? ? 
PRD_000772 H25 H25 H 0 1 N N N 25.556 38.399 -4.756 -3.359 2.540  -1.429 LEU 5 HB2  polymer 1 1 67 ? ? ? 
PRD_000772 H26 H26 H 0 1 N N N 24.165 38.022 -5.829 -4.291 1.574  -2.599 LEU 5 HB3  polymer 1 1 68 ? ? ? 
PRD_000772 H27 H27 H 0 1 N N N 25.963 40.413 -6.243 -6.290 1.772  -1.076 LEU 5 HG   polymer 1 1 69 ? ? ? 
PRD_000772 H28 H28 H 0 0 N N N 27.164 38.973 -7.832 -6.227 3.425  0.736  LEU 5 HD11 polymer 1 1 70 ? ? ? 
PRD_000772 H29 H29 H 0 0 N N N 27.296 38.402 -6.134 -4.962 2.203  1.006  LEU 5 HD12 polymer 1 1 71 ? ? ? 
PRD_000772 H30 H30 H 0 0 N N N 26.183 37.575 -7.276 -4.528 3.806  0.364  LEU 5 HD13 polymer 1 1 72 ? ? ? 
PRD_000772 H31 H31 H 0 0 N N N 25.255 40.226 -8.604 -5.975 3.301  -3.002 LEU 5 HD21 polymer 1 1 73 ? ? ? 
PRD_000772 H32 H32 H 0 0 N N N 24.193 38.839 -8.186 -6.756 4.141  -1.640 LEU 5 HD22 polymer 1 1 74 ? ? ? 
PRD_000772 H33 H33 H 0 0 N N N 23.840 40.472 -7.525 -5.027 4.402  -1.973 LEU 5 HD23 polymer 1 1 75 ? ? ? 
PRD_000772 H34 H34 H 0 1 N Y N 19.932 36.624 -2.163 -8.614 -1.964 -2.204 ECC 6 H1   polymer 1 1 76 ? ? ? 
PRD_000772 H35 H35 H 0 1 N N N 21.482 36.221 -2.976 -7.172 -1.122 -2.821 ECC 6 HAA  polymer 1 1 77 ? ? ? 
PRD_000772 H36 H36 H 0 1 N N N 21.913 38.287 -3.758 -6.452 0.544  -0.019 ECC 6 H    polymer 1 1 78 ? ? ? 
PRD_000772 H37 H37 H 0 1 N N N 21.059 34.868 -1.125 -9.109 0.275  -2.875 ECC 6 HO   polymer 1 1 79 ? ? ? 
PRD_000772 H38 H38 H 0 1 N N N 22.105 38.029 -0.869 -6.763 -2.293 -0.637 ECC 6 HA   polymer 1 1 80 ? ? ? 
PRD_000772 H39 H39 H 0 1 N N N 19.710 38.943 -2.517 -8.699 -0.203 0.455  ECC 6 HB   polymer 1 1 81 ? ? ? 
PRD_000772 H40 H40 H 0 1 N N N 19.773 38.684 -0.741 -9.083 -1.929 0.257  ECC 6 HBA  polymer 1 1 82 ? ? ? 
PRD_000772 H41 H41 H 0 1 N N N 21.371 40.563 -0.536 -7.208 -2.520 1.768  ECC 6 HG   polymer 1 1 83 ? ? ? 
PRD_000772 H42 H42 H 0 1 N N N 21.270 40.831 -2.309 -6.824 -0.794 1.966  ECC 6 HGA  polymer 1 1 84 ? ? ? 
PRD_000772 H43 H43 H 0 0 N N N 18.483 42.477 0.078  -7.375 -1.865 4.377  ECC 6 HNE2 polymer 1 1 85 ? ? ? 
PRD_000772 H44 H44 H 0 0 N N N 19.964 41.804 0.672  -8.954 -1.570 4.869  ECC 6 HNEA polymer 1 1 86 ? ? ? 
# 
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_000772 C1  O1  DOUB N N 1  
PRD_000772 C1  C2  SING N N 2  
PRD_000772 C2  H1  SING N N 3  
PRD_000772 C2  H2  SING N N 4  
PRD_000772 C2  H3  SING N N 5  
PRD_000772 N1  C3  SING N N 6  
PRD_000772 N1  H4  SING N N 7  
PRD_000772 C3  C4  SING N N 8  
PRD_000772 C3  C5  SING N N 9  
PRD_000772 C3  H5  SING N N 10 
PRD_000772 C4  O2  DOUB N N 11 
PRD_000772 C5  C6  SING N N 12 
PRD_000772 C5  H6  SING N N 13 
PRD_000772 C5  H7  SING N N 14 
PRD_000772 C6  C7  SING N N 15 
PRD_000772 C6  H8  SING N N 16 
PRD_000772 C6  H9  SING N N 17 
PRD_000772 C7  O3  DOUB N N 18 
PRD_000772 C7  O4  SING N N 19 
PRD_000772 O4  H10 SING N N 20 
PRD_000772 N2  C8  SING N N 21 
PRD_000772 N2  H11 SING N N 22 
PRD_000772 C8  C9  SING N N 23 
PRD_000772 C8  C10 SING N N 24 
PRD_000772 C8  H12 SING N N 25 
PRD_000772 C9  O5  DOUB N N 26 
PRD_000772 C10 O6  SING N N 27 
PRD_000772 C10 H13 SING N N 28 
PRD_000772 C10 H14 SING N N 29 
PRD_000772 O6  H15 SING N N 30 
PRD_000772 N3  C11 SING N N 31 
PRD_000772 N3  H16 SING N N 32 
PRD_000772 C11 C12 SING N N 33 
PRD_000772 C11 C13 SING N N 34 
PRD_000772 C11 H17 SING N N 35 
PRD_000772 C12 O7  DOUB N N 36 
PRD_000772 C13 O8  SING N N 37 
PRD_000772 C13 C14 SING N N 38 
PRD_000772 C13 H18 SING N N 39 
PRD_000772 O8  H19 SING N N 40 
PRD_000772 C14 H20 SING N N 41 
PRD_000772 C14 H21 SING N N 42 
PRD_000772 C14 H22 SING N N 43 
PRD_000772 N4  C15 SING N N 44 
PRD_000772 N4  H23 SING N N 45 
PRD_000772 C15 C16 SING N N 46 
PRD_000772 C15 C17 SING N N 47 
PRD_000772 C15 H24 SING N N 48 
PRD_000772 C16 O9  DOUB N N 49 
PRD_000772 C17 C18 SING N N 50 
PRD_000772 C17 H25 SING N N 51 
PRD_000772 C17 H26 SING N N 52 
PRD_000772 C18 C19 SING N N 53 
PRD_000772 C18 C20 SING N N 54 
PRD_000772 C18 H27 SING N N 55 
PRD_000772 C19 H28 SING N N 56 
PRD_000772 C19 H29 SING N N 57 
PRD_000772 C19 H30 SING N N 58 
PRD_000772 C20 H31 SING N N 59 
PRD_000772 C20 H32 SING N N 60 
PRD_000772 C20 H33 SING N N 61 
PRD_000772 C21 C22 SING N N 62 
PRD_000772 C21 O10 SING N N 63 
PRD_000772 C21 H34 SING N N 64 
PRD_000772 C21 H35 SING N N 65 
PRD_000772 N5  C22 SING N N 66 
PRD_000772 N5  H36 SING N N 67 
PRD_000772 O10 H37 SING N N 68 
PRD_000772 C23 C22 SING N N 69 
PRD_000772 C22 H38 SING N N 70 
PRD_000772 C23 C25 SING N N 71 
PRD_000772 C23 H39 SING N N 72 
PRD_000772 C23 H40 SING N N 73 
PRD_000772 O11 C24 DOUB N N 74 
PRD_000772 C25 C24 SING N N 75 
PRD_000772 C24 N6  SING N N 76 
PRD_000772 C25 H41 SING N N 77 
PRD_000772 C25 H42 SING N N 78 
PRD_000772 N6  H43 SING N N 79 
PRD_000772 N6  H44 SING N N 80 
PRD_000772 C1  N1  SING N N 81 
PRD_000772 C4  N2  SING N N 82 
PRD_000772 C9  N3  SING N N 83 
PRD_000772 C12 N4  SING N N 84 
PRD_000772 C16 N5  SING N N 85 
# 
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_000772 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(CCC(=O)N)CO)CC(C)C)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)O)CO)C(O)C"                                                                                                                                                                                                  
PRD_000772 InChI            InChI                1.03  "InChI=1S/C25H44N6O11/c1-12(2)9-17(23(40)28-15(10-32)5-7-19(26)36)29-25(42)21(13(3)34)31-24(41)18(11-33)30-22(39)16(27-14(4)35)6-8-20(37)38/h12-13,15-18,21,32-34H,5-11H2,1-4H3,(H2,26,36)(H,27,35)(H,28,40)(H,29,42)(H,30,39)(H,31,41)(H,37,38)/t13?,15-,16?,17-,18?,21?/m0/s1" 
PRD_000772 InChIKey         InChI                1.03  KGSGTZBJGXHZGC-DATWVSGPSA-N                                                                                                                                                                                                                                                      
PRD_000772 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](CO)CCC(N)=O"                                                                                                                                                                        
PRD_000772 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(C)=O)[CH](C)O)C(=O)N[CH](CO)CCC(N)=O"                                                                                                                                                                                
PRD_000772 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)C)O"                                                                                                                                                                       
PRD_000772 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CCC(=O)N)CO)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)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_000772 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-glutamyl-L-seryl-L-threonyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-leucinamide"                                                                                                                                                                               
PRD_000772 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
