data_PRDCC_000815
# 
_chem_comp.id                                    PRD_000815 
_chem_comp.name                                  "peptide ACE-THR-VAL-ALC-HIS-H" 
_chem_comp.formula                               "C26 H43 N6 O6" 
_chem_comp.formula_weight                        535.656 
_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_000815 C1  C1  C 0 1 N N N 1.353  11.160 -17.398 7.443  -1.155 0.424  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000815 O1  O1  O 0 1 N N N 0.389  10.686 -16.788 7.445  -0.938 1.617  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000815 C2  C2  C 0 1 N N N 1.243  11.455 -18.895 8.679  -1.699 -0.245 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000815 N1  N1  N 0 1 N N N 2.550  11.426 -16.853 6.334  -0.916 -0.302 THR 2 N    polymer 1 1 4  ? ? ? 
PRD_000815 C3  C3  C 0 1 N N S 2.827  11.231 -15.413 5.130  -0.393 0.349  THR 2 CA   polymer 1 1 5  ? ? ? 
PRD_000815 C4  C4  C 0 1 N N N 2.383  12.517 -14.719 3.916  -0.775 -0.457 THR 2 C    polymer 1 1 6  ? ? ? 
PRD_000815 O2  O2  O 0 1 N N N 2.863  13.603 -15.040 4.042  -1.141 -1.607 THR 2 O    polymer 1 1 7  ? ? ? 
PRD_000815 C5  C5  C 0 1 N N R 4.298  10.948 -15.146 5.221  1.132  0.441  THR 2 CB   polymer 1 1 8  ? ? ? 
PRD_000815 O3  O3  O 0 1 N N N 4.659  9.758  -15.834 5.319  1.683  -0.874 THR 2 OG1  polymer 1 1 9  ? ? ? 
PRD_000815 C6  C6  C 0 1 N N N 4.591  10.806 -13.650 6.460  1.521  1.251  THR 2 CG2  polymer 1 1 10 ? ? ? 
PRD_000815 N2  N2  N 0 1 N N N 1.433  12.354 -13.810 2.690  -0.712 0.099  VAL 3 N    polymer 1 1 11 ? ? ? 
PRD_000815 C7  C7  C 0 1 N N S 0.861  13.481 -13.077 1.524  -1.205 -0.638 VAL 3 CA   polymer 1 1 12 ? ? ? 
PRD_000815 C8  C8  C 0 1 N N N 1.258  13.389 -11.596 0.284  -0.509 -0.141 VAL 3 C    polymer 1 1 13 ? ? ? 
PRD_000815 O4  O4  O 0 1 N N N 1.053  12.355 -10.953 0.309  0.098  0.909  VAL 3 O    polymer 1 1 14 ? ? ? 
PRD_000815 C9  C9  C 0 1 N N N -0.685 13.484 -13.237 1.384  -2.713 -0.421 VAL 3 CB   polymer 1 1 15 ? ? ? 
PRD_000815 C10 C10 C 0 1 N N N -1.300 14.757 -12.649 2.580  -3.432 -1.049 VAL 3 CG1  polymer 1 1 16 ? ? ? 
PRD_000815 C11 C11 C 0 1 N N N -1.131 13.328 -14.701 1.340  -3.011 1.079  VAL 3 CG2  polymer 1 1 17 ? ? ? 
PRD_000815 N3  N3  N 0 1 N N N 1.807  14.511 -11.114 -0.853 -0.560 -0.863 ALC 4 N    polymer 1 1 18 ? ? ? 
PRD_000815 C12 C12 C 0 1 N N S 2.228  14.674 -9.722  -2.026 0.208  -0.438 ALC 4 CA   polymer 1 1 19 ? ? ? 
PRD_000815 C13 C13 C 0 1 N N N 0.952  15.017 -8.989  -3.274 -0.442 -0.976 ALC 4 C    polymer 1 1 20 ? ? ? 
PRD_000815 O5  O5  O 0 1 N N N 0.194  15.872 -9.453  -3.193 -1.449 -1.648 ALC 4 O    polymer 1 1 21 ? ? ? 
PRD_000815 C14 C14 C 0 1 N N N 3.231  15.836 -9.535  -1.922 1.636  -0.976 ALC 4 CB   polymer 1 1 22 ? ? ? 
PRD_000815 C15 C15 C 0 1 N N N 4.588  15.629 -10.238 -0.724 2.338  -0.333 ALC 4 CG   polymer 1 1 23 ? ? ? 
PRD_000815 C16 C16 C 0 1 N N N 5.555  16.730 -9.752  -0.546 3.721  -0.962 ALC 4 CD2  polymer 1 1 24 ? ? ? 
PRD_000815 C17 C17 C 0 1 N N N 6.997  16.597 -10.299 0.652  4.423  -0.319 ALC 4 CE2  polymer 1 1 25 ? ? ? 
PRD_000815 C18 C18 C 0 1 N N N 7.558  15.174 -10.163 0.409  4.573  1.184  ALC 4 CZ   polymer 1 1 26 ? ? ? 
PRD_000815 C19 C19 C 0 1 N N N 6.569  14.067 -10.621 0.230  3.190  1.812  ALC 4 CE1  polymer 1 1 27 ? ? ? 
PRD_000815 C20 C20 C 0 1 N N N 5.184  14.226 -9.968  -0.968 2.489  1.170  ALC 4 CD1  polymer 1 1 28 ? ? ? 
PRD_000815 N4  N4  N 0 1 N N N 0.705  14.329 -7.884  -4.482 0.094  -0.711 HSO 5 N    polymer 1 1 29 ? ? ? 
PRD_000815 C21 C21 C 0 1 N N S -0.537 14.611 -7.133  -5.695 -0.538 -1.234 HSO 5 CA   polymer 1 1 30 ? ? ? 
PRD_000815 C22 C22 C 0 1 N N N -1.176 13.291 -6.647  -6.885 -0.172 -0.345 HSO 5 CB   polymer 1 1 31 ? ? ? 
PRD_000815 C23 C23 C 0 1 Y N N -2.044 12.688 -7.748  -6.688 -0.763 1.028  HSO 5 CG   polymer 1 1 32 ? ? ? 
PRD_000815 N5  N5  N 1 1 Y N N -2.480 11.431 -7.800  -6.156 -0.135 2.087  HSO 5 ND1  polymer 1 1 33 ? ? ? 
PRD_000815 C24 C24 C 0 1 Y N N -2.518 13.321 -8.818  -7.020 -2.011 1.407  HSO 5 CD2  polymer 1 1 34 ? ? ? 
PRD_000815 C25 C25 C 0 1 Y N N -3.214 11.291 -8.904  -6.141 -0.950 3.106  HSO 5 CE1  polymer 1 1 35 ? ? ? 
PRD_000815 N6  N6  N 0 1 Y N N -3.238 12.464 -9.538  -6.671 -2.131 2.725  HSO 5 NE2  polymer 1 1 36 ? ? ? 
PRD_000815 C26 C26 C 0 1 N N N -0.204 15.605 -5.999  -5.949 -0.053 -2.638 HSO 5 C    polymer 1 1 37 ? ? ? 
PRD_000815 O6  O6  O 0 1 N N N -0.925 15.782 -5.019  -5.194 0.739  -3.149 HSO 5 O    polymer 1 1 38 ? ? ? 
PRD_000815 H1  H1  H 0 1 N N N 0.238  11.182 -19.250 9.466  -1.831 0.498  ACE 1 H1   polymer 1 1 39 ? ? ? 
PRD_000815 H2  H2  H 0 1 N N N 1.415  12.527 -19.071 8.450  -2.659 -0.707 ACE 1 H2   polymer 1 1 40 ? ? ? 
PRD_000815 H3  H3  H 0 1 N N N 1.997  10.868 -19.441 9.016  -0.999 -1.010 ACE 1 H3   polymer 1 1 41 ? ? ? 
PRD_000815 H4  H4  H 0 1 N N N 3.282  11.769 -17.442 6.332  -1.089 -1.257 THR 2 H    polymer 1 1 42 ? ? ? 
PRD_000815 H5  H5  H 0 1 N N N 2.225  10.393 -15.032 5.048  -0.813 1.352  THR 2 HA   polymer 1 1 43 ? ? ? 
PRD_000815 H6  H6  H 0 1 N N N 4.888  11.792 -15.533 4.330  1.520  0.933  THR 2 HB   polymer 1 1 44 ? ? ? 
PRD_000815 H7  H7  H 0 1 N N N 5.576  9.567  -15.677 4.566  1.476  -1.444 THR 2 HG1  polymer 1 1 45 ? ? ? 
PRD_000815 H8  H8  H 0 0 N N N 5.662  10.603 -13.503 7.357  1.204  0.718  THR 2 HG21 polymer 1 1 46 ? ? ? 
PRD_000815 H9  H9  H 0 0 N N N 4.321  11.739 -13.133 6.481  2.602  1.386  THR 2 HG22 polymer 1 1 47 ? ? ? 
PRD_000815 H10 H10 H 0 0 N N N 4.000  9.974  -13.238 6.425  1.033  2.225  THR 2 HG23 polymer 1 1 48 ? ? ? 
PRD_000815 H11 H11 H 0 1 N N N 1.097  11.431 -13.620 2.580  -0.340 0.988  VAL 3 H    polymer 1 1 49 ? ? ? 
PRD_000815 H12 H12 H 0 1 N N N 1.253  14.424 -13.487 1.654  -1.002 -1.701 VAL 3 HA   polymer 1 1 50 ? ? ? 
PRD_000815 H13 H13 H 0 1 N N N -1.080 12.626 -12.672 0.463  -3.063 -0.888 VAL 3 HB   polymer 1 1 51 ? ? ? 
PRD_000815 H14 H14 H 0 0 N N N -2.392 14.730 -12.777 3.487  -3.174 -0.502 VAL 3 HG11 polymer 1 1 52 ? ? ? 
PRD_000815 H15 H15 H 0 0 N N N -1.058 14.820 -11.578 2.422  -4.510 -1.002 VAL 3 HG12 polymer 1 1 53 ? ? ? 
PRD_000815 H16 H16 H 0 0 N N N -0.892 15.636 -13.170 2.683  -3.125 -2.090 VAL 3 HG13 polymer 1 1 54 ? ? ? 
PRD_000815 H17 H17 H 0 0 N N N -2.230 13.337 -14.753 0.488  -2.499 1.526  VAL 3 HG21 polymer 1 1 55 ? ? ? 
PRD_000815 H18 H18 H 0 0 N N N -0.729 14.160 -15.297 1.240  -4.085 1.233  VAL 3 HG22 polymer 1 1 56 ? ? ? 
PRD_000815 H19 H19 H 0 0 N N N -0.753 12.375 -15.100 2.260  -2.661 1.546  VAL 3 HG23 polymer 1 1 57 ? ? ? 
PRD_000815 H20 H20 H 0 1 N N N 1.937  15.280 -11.740 -0.895 -1.106 -1.664 ALC 4 H    polymer 1 1 58 ? ? ? 
PRD_000815 H21 H21 H 0 1 N N N 2.658  13.742 -9.327  -2.070 0.232  0.651  ALC 4 HA   polymer 1 1 59 ? ? ? 
PRD_000815 H22 H22 H 0 1 N N N 2.773  16.753 -9.935  -1.790 1.608  -2.058 ALC 4 HB2  polymer 1 1 60 ? ? ? 
PRD_000815 H23 H23 H 0 1 N N N 3.417  15.959 -8.458  -2.835 2.182  -0.736 ALC 4 HB3  polymer 1 1 61 ? ? ? 
PRD_000815 H24 H24 H 0 1 N N N 4.442  15.744 -11.322 0.175  1.745  -0.498 ALC 4 HG   polymer 1 1 62 ? ? ? 
PRD_000815 H25 H25 H 0 0 N N N 5.155  17.705 -10.069 -0.372 3.614  -2.033 ALC 4 HD23 polymer 1 1 63 ? ? ? 
PRD_000815 H26 H26 H 0 0 N N N 5.598  16.691 -8.654  -1.445 4.314  -0.798 ALC 4 HD22 polymer 1 1 64 ? ? ? 
PRD_000815 H27 H27 H 0 0 N N N 6.996  16.874 -11.364 1.552  3.830  -0.484 ALC 4 HE23 polymer 1 1 65 ? ? ? 
PRD_000815 H28 H28 H 0 0 N N N 7.649  17.286 -9.742  0.780  5.408  -0.767 ALC 4 HE22 polymer 1 1 66 ? ? ? 
PRD_000815 H29 H29 H 0 1 N N N 8.470  15.100 -10.774 1.262  5.073  1.642  ALC 4 HZ3  polymer 1 1 67 ? ? ? 
PRD_000815 H30 H30 H 0 1 N N N 7.810  14.999 -9.107  -0.491 5.166  1.349  ALC 4 HZ2  polymer 1 1 68 ? ? ? 
PRD_000815 H31 H31 H 0 0 N N N 6.455  14.122 -11.714 1.130  2.597  1.648  ALC 4 HE13 polymer 1 1 69 ? ? ? 
PRD_000815 H32 H32 H 0 0 N N N 6.982  13.085 -10.345 0.057  3.297  2.883  ALC 4 HE12 polymer 1 1 70 ? ? ? 
PRD_000815 H33 H33 H 0 0 N N N 5.282  14.082 -8.882  -1.867 3.081  1.334  ALC 4 HD12 polymer 1 1 71 ? ? ? 
PRD_000815 H34 H34 H 0 0 N N N 4.505  13.464 -10.379 -1.095 1.503  1.617  ALC 4 HD13 polymer 1 1 72 ? ? ? 
PRD_000815 H35 H35 H 0 1 N N N 1.347  13.632 -7.564  -4.548 0.899  -0.173 HSO 5 H2   polymer 1 1 73 ? ? ? 
PRD_000815 H36 H36 H 0 1 N N N -1.252 15.101 -7.810  -5.567 -1.620 -1.241 HSO 5 HA   polymer 1 1 74 ? ? ? 
PRD_000815 H37 H37 H 0 1 N N N -0.381 12.579 -6.380  -6.960 0.913  -0.266 HSO 5 HB1  polymer 1 1 75 ? ? ? 
PRD_000815 H38 H38 H 0 1 N N N -1.799 13.493 -5.763  -7.802 -0.568 -0.782 HSO 5 HB2  polymer 1 1 76 ? ? ? 
PRD_000815 H39 H39 H 0 1 N N N -2.290 10.716 -7.127  -5.832 0.779  2.094  HSO 5 HD1  polymer 1 1 77 ? ? ? 
PRD_000815 H40 H40 H 0 1 N N N -2.347 14.359 -9.062  -7.475 -2.772 0.789  HSO 5 HD2  polymer 1 1 78 ? ? ? 
PRD_000815 H41 H41 H 0 1 N N N -3.704 10.385 -9.229  -5.768 -0.716 4.093  HSO 5 HE1  polymer 1 1 79 ? ? ? 
PRD_000815 H42 H42 H 0 1 N N N -3.710 12.663 -10.397 -6.786 -2.917 3.282  HSO 5 HE2  polymer 1 1 80 ? ? ? 
PRD_000815 H43 H43 H 0 1 N N N 0.711  16.175 -6.071  -6.806 -0.413 -3.187 HSO 5 H    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_000815 C1  O1  DOUB N N 1  
PRD_000815 C1  C2  SING N N 2  
PRD_000815 C2  H1  SING N N 3  
PRD_000815 C2  H2  SING N N 4  
PRD_000815 C2  H3  SING N N 5  
PRD_000815 N1  C3  SING N N 6  
PRD_000815 N1  H4  SING N N 7  
PRD_000815 C3  C4  SING N N 8  
PRD_000815 C3  C5  SING N N 9  
PRD_000815 C3  H5  SING N N 10 
PRD_000815 C4  O2  DOUB N N 11 
PRD_000815 C5  O3  SING N N 12 
PRD_000815 C5  C6  SING N N 13 
PRD_000815 C5  H6  SING N N 14 
PRD_000815 O3  H7  SING N N 15 
PRD_000815 C6  H8  SING N N 16 
PRD_000815 C6  H9  SING N N 17 
PRD_000815 C6  H10 SING N N 18 
PRD_000815 N2  C7  SING N N 19 
PRD_000815 N2  H11 SING N N 20 
PRD_000815 C7  C8  SING N N 21 
PRD_000815 C7  C9  SING N N 22 
PRD_000815 C7  H12 SING N N 23 
PRD_000815 C8  O4  DOUB N N 24 
PRD_000815 C9  C10 SING N N 25 
PRD_000815 C9  C11 SING N N 26 
PRD_000815 C9  H13 SING N N 27 
PRD_000815 C10 H14 SING N N 28 
PRD_000815 C10 H15 SING N N 29 
PRD_000815 C10 H16 SING N N 30 
PRD_000815 C11 H17 SING N N 31 
PRD_000815 C11 H18 SING N N 32 
PRD_000815 C11 H19 SING N N 33 
PRD_000815 N3  C12 SING N N 34 
PRD_000815 N3  H20 SING N N 35 
PRD_000815 C12 C13 SING N N 36 
PRD_000815 C12 C14 SING N N 37 
PRD_000815 C12 H21 SING N N 38 
PRD_000815 C13 O5  DOUB N N 39 
PRD_000815 C14 C15 SING N N 40 
PRD_000815 C14 H22 SING N N 41 
PRD_000815 C14 H23 SING N N 42 
PRD_000815 C15 C16 SING N N 43 
PRD_000815 C15 C20 SING N N 44 
PRD_000815 C15 H24 SING N N 45 
PRD_000815 C16 C17 SING N N 46 
PRD_000815 C16 H25 SING N N 47 
PRD_000815 C16 H26 SING N N 48 
PRD_000815 C17 C18 SING N N 49 
PRD_000815 C17 H27 SING N N 50 
PRD_000815 C17 H28 SING N N 51 
PRD_000815 C18 C19 SING N N 52 
PRD_000815 C18 H29 SING N N 53 
PRD_000815 C18 H30 SING N N 54 
PRD_000815 C19 C20 SING N N 55 
PRD_000815 C19 H31 SING N N 56 
PRD_000815 C19 H32 SING N N 57 
PRD_000815 C20 H33 SING N N 58 
PRD_000815 C20 H34 SING N N 59 
PRD_000815 N4  C21 SING N N 60 
PRD_000815 N4  H35 SING N N 61 
PRD_000815 C21 C22 SING N N 62 
PRD_000815 C21 C26 SING N N 63 
PRD_000815 C21 H36 SING N N 64 
PRD_000815 C22 C23 SING N N 65 
PRD_000815 C22 H37 SING N N 66 
PRD_000815 C22 H38 SING N N 67 
PRD_000815 C23 N5  SING Y N 68 
PRD_000815 C23 C24 DOUB Y N 69 
PRD_000815 N5  C25 DOUB Y N 70 
PRD_000815 N5  H39 SING N N 71 
PRD_000815 C24 N6  SING Y N 72 
PRD_000815 C24 H40 SING N N 73 
PRD_000815 C25 N6  SING Y N 74 
PRD_000815 C25 H41 SING N N 75 
PRD_000815 N6  H42 SING N N 76 
PRD_000815 C26 O6  DOUB N N 77 
PRD_000815 C26 H43 SING N N 78 
PRD_000815 C1  N1  SING N N 79 
PRD_000815 C4  N2  SING N N 80 
PRD_000815 C8  N3  SING N N 81 
PRD_000815 C13 N4  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_000815 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=O)Cc1cnc[nH+]1)CC2CCCCC2)C(C)C)C(O)C)C"                                                                                                                                                                           
PRD_000815 InChI            InChI                1.03  "InChI=1S/C26H42N6O6/c1-15(2)22(32-26(38)23(16(3)34)29-17(4)35)25(37)31-21(10-18-8-6-5-7-9-18)24(36)30-20(13-33)11-19-12-27-14-28-19/h12-16,18,20-23,34H,5-11H2,1-4H3,(H,27,28)(H,29,35)(H,30,36)(H,31,37)(H,32,38)/p+1/t16-,20+,21-,22+,23-/m0/s1" 
PRD_000815 InChIKey         InChI                1.03  ZECWIGXEKGOONP-YMNDLRCVSA-O                                                                                                                                                                                                                         
PRD_000815 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                
PRD_000815 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                         
PRD_000815 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O)NC(=O)C)O"                                                                                                                                                
PRD_000815 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(Cc2c[nH]c[nH+]2)C=O)NC(=O)C(C(C)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_000815 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-threonyl-L-valyl-3-cyclohexyl-N-[(2R)-1-(1H-imidazol-3-ium-4-yl)-3-oxopropan-2-yl]-L-alaninamide"                                                                                          
PRD_000815 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide" 
# 
