data_PRDCC_000250
# 
_chem_comp.id                                    PRD_000250 
_chem_comp.name                                  "N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide" 
_chem_comp.formula                               "C32 H51 N5 O7" 
_chem_comp.formula_weight                        617.777 
_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_000250 C1  C1  C 0 1 N N N 26.699 8.054  -5.405 8.097  -0.561 0.168  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000250 O1  O1  O 0 1 N N N 25.815 8.460  -4.649 8.233  0.231  -0.740 ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000250 C2  C2  C 0 1 N N N 27.847 8.956  -5.828 9.304  -1.062 0.918  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000250 N1  N1  N 0 1 N N N 26.736 6.812  -5.855 6.866  -0.988 0.511  VAL 2 N    polymer 1 1 4  ? ? ? 
PRD_000250 C3  C3  C 0 1 N N S 25.609 5.899  -5.718 5.692  -0.496 -0.214 VAL 2 CA   polymer 1 1 5  ? ? ? 
PRD_000250 C4  C4  C 0 1 N N N 25.721 5.004  -4.468 4.477  -0.593 0.672  VAL 2 C    polymer 1 1 6  ? ? ? 
PRD_000250 O2  O2  O 0 1 N N N 26.822 4.752  -3.975 4.581  -1.031 1.798  VAL 2 O    polymer 1 1 7  ? ? ? 
PRD_000250 C5  C5  C 0 1 N N N 25.502 5.093  -7.024 5.476  -1.342 -1.471 VAL 2 CB   polymer 1 1 8  ? ? ? 
PRD_000250 C6  C6  C 0 1 N N N 24.590 3.891  -6.903 6.710  -1.243 -2.370 VAL 2 CG1  polymer 1 1 9  ? ? ? 
PRD_000250 C7  C7  C 0 1 N N N 25.045 6.003  -8.137 5.253  -2.802 -1.070 VAL 2 CG2  polymer 1 1 10 ? ? ? 
PRD_000250 C8  C8  C 0 1 N N N 23.953 2.208  -3.415 0.905  -0.717 0.156  Z3E 3 C    polymer 1 1 11 ? ? ? 
PRD_000250 N2  N2  N 0 1 N N N 24.579 4.549  -3.945 3.274  -0.194 0.213  Z3E 3 N    polymer 1 1 12 ? ? ? 
PRD_000250 O3  O3  O 0 1 N N N 22.758 2.126  -3.685 0.940  -0.454 -1.028 Z3E 3 O    polymer 1 1 13 ? ? ? 
PRD_000250 C9  C9  C 0 1 Y N N 23.821 7.718  -1.080 0.497  4.048  0.286  Z3E 3 C1   polymer 1 1 14 ? ? ? 
PRD_000250 C10 C10 C 0 1 Y N N 24.603 8.278  -2.093 -0.501 3.931  -0.663 Z3E 3 C2   polymer 1 1 15 ? ? ? 
PRD_000250 C11 C11 C 0 1 Y N N 25.151 9.562  -1.943 -0.655 4.909  -1.628 Z3E 3 C3   polymer 1 1 16 ? ? ? 
PRD_000250 C12 C12 C 0 1 Y N N 24.925 10.308 -0.782 0.189  6.003  -1.644 Z3E 3 C4   polymer 1 1 17 ? ? ? 
PRD_000250 C13 C13 C 0 1 Y N N 24.144 9.752  0.242  1.187  6.120  -0.695 Z3E 3 C5   polymer 1 1 18 ? ? ? 
PRD_000250 C14 C14 C 0 1 Y N N 23.600 8.464  0.092  1.342  5.142  0.270  Z3E 3 C6   polymer 1 1 19 ? ? ? 
PRD_000250 C15 C15 C 0 1 N N N 23.226 6.319  -1.234 0.661  2.986  1.342  Z3E 3 C7   polymer 1 1 20 ? ? ? 
PRD_000250 C16 C16 C 0 1 N N S 24.549 3.533  -2.891 2.078  -0.376 1.038  Z3E 3 CA   polymer 1 1 21 ? ? ? 
PRD_000250 C17 C17 C 0 1 N N R 23.762 4.039  -1.634 1.783  0.918  1.801  Z3E 3 CB   polymer 1 1 22 ? ? ? 
PRD_000250 O4  O4  O 0 1 N N N 24.262 5.321  -1.232 1.558  1.978  0.870  Z3E 3 OG1  polymer 1 1 23 ? ? ? 
PRD_000250 C18 C18 C 0 1 N N N 23.910 3.036  -0.473 2.976  1.267  2.693  Z3E 3 CG2  polymer 1 1 24 ? ? ? 
PRD_000250 N3  N3  N 0 1 N N N 24.768 1.158  -3.567 -0.183 -1.314 0.682  LEU 4 N    polymer 1 1 25 ? ? ? 
PRD_000250 C19 C19 C 0 1 N N S 24.163 -0.141 -3.928 -1.276 -1.745 -0.193 LEU 4 CA   polymer 1 1 26 ? ? ? 
PRD_000250 C20 C20 C 0 1 N N N 23.404 -0.703 -2.726 -2.573 -1.721 0.575  LEU 4 C    polymer 1 1 27 ? ? ? 
PRD_000250 O5  O5  O 0 1 N N N 23.922 -0.637 -1.607 -2.562 -1.793 1.785  LEU 4 O    polymer 1 1 28 ? ? ? 
PRD_000250 C21 C21 C 0 1 N N N 25.106 -1.086 -4.666 -1.003 -3.167 -0.688 LEU 4 CB   polymer 1 1 29 ? ? ? 
PRD_000250 C22 C22 C 0 1 N N N 25.349 -0.549 -6.082 -2.132 -3.607 -1.623 LEU 4 CG   polymer 1 1 30 ? ? ? 
PRD_000250 C23 C23 C 0 1 N N N 26.714 0.140  -6.223 -2.125 -2.733 -2.878 LEU 4 CD1  polymer 1 1 31 ? ? ? 
PRD_000250 C24 C24 C 0 1 N N N 25.156 -1.561 -7.170 -1.924 -5.070 -2.019 LEU 4 CD2  polymer 1 1 32 ? ? ? 
PRD_000250 O6  O6  O 0 1 N N N 18.131 1.327  -2.067 -6.624 1.469  -2.106 ECQ 5 OAD  polymer 1 1 33 ? ? ? 
PRD_000250 C25 C25 C 0 1 N N N 19.061 1.405  -1.267 -6.138 1.772  -1.037 ECQ 5 CD2  polymer 1 1 34 ? ? ? 
PRD_000250 C26 C26 C 0 1 N N S 20.281 0.525  -1.250 -5.295 0.855  -0.177 ECQ 5 CG   polymer 1 1 35 ? ? ? 
PRD_000250 C27 C27 C 0 1 N N N 20.691 0.651  0.228  -5.286 1.539  1.210  ECQ 5 CD1  polymer 1 1 36 ? ? ? 
PRD_000250 C28 C28 C 0 1 N N N 20.243 2.046  0.693  -5.551 3.014  0.836  ECQ 5 CAE  polymer 1 1 37 ? ? ? 
PRD_000250 N4  N4  N 0 1 N N N 19.170 2.281  -0.275 -6.265 2.973  -0.446 ECQ 5 NAH  polymer 1 1 38 ? ? ? 
PRD_000250 C29 C29 C 0 1 N N N 20.034 -0.930 -1.640 -5.935 -0.531 -0.087 ECQ 5 CB   polymer 1 1 39 ? ? ? 
PRD_000250 C30 C30 C 0 1 N N S 21.358 -1.713 -1.756 -4.996 -1.478 0.664  ECQ 5 CA   polymer 1 1 40 ? ? ? 
PRD_000250 N5  N5  N 0 1 N N N 22.120 -1.209 -2.897 -3.744 -1.620 -0.084 ECQ 5 N    polymer 1 1 41 ? ? ? 
PRD_000250 C31 C31 C 0 1 N N R 21.002 -3.144 -2.121 -5.661 -2.848 0.810  ECQ 5 C    polymer 1 1 42 ? ? ? 
PRD_000250 O7  O7  O 0 1 N N N 20.730 -3.926 -0.952 -6.882 -2.709 1.540  ECQ 5 O    polymer 1 1 43 ? ? ? 
PRD_000250 C32 C32 C 0 1 N N N 22.047 -3.774 -3.041 -4.723 -3.794 1.561  ECQ 5 CMK  polymer 1 1 44 ? ? ? 
PRD_000250 H1  H1  H 0 1 N N N 27.728 9.945  -5.361 10.204 -0.606 0.505  ACE 1 H1   polymer 1 1 45 ? ? ? 
PRD_000250 H2  H2  H 0 1 N N N 28.800 8.511  -5.507 9.213  -0.798 1.971  ACE 1 H2   polymer 1 1 46 ? ? ? 
PRD_000250 H3  H3  H 0 1 N N N 27.844 9.065  -6.923 9.369  -2.146 0.820  ACE 1 H3   polymer 1 1 47 ? ? ? 
PRD_000250 H4  H4  H 0 1 N N N 27.567 6.487  -6.306 6.757  -1.621 1.237  VAL 2 H    polymer 1 1 48 ? ? ? 
PRD_000250 H5  H5  H 0 1 N N N 24.688 6.492  -5.618 5.851  0.544  -0.500 VAL 2 HA   polymer 1 1 49 ? ? ? 
PRD_000250 H6  H6  H 0 1 N N N 26.510 4.730  -7.275 4.602  -0.976 -2.010 VAL 2 HB   polymer 1 1 50 ? ? ? 
PRD_000250 H7  H7  H 0 0 N N N 24.555 3.358  -7.865 7.583  -1.610 -1.831 VAL 2 HG11 polymer 1 1 51 ? ? ? 
PRD_000250 H8  H8  H 0 0 N N N 24.974 3.216  -6.124 6.556  -1.847 -3.265 VAL 2 HG12 polymer 1 1 52 ? ? ? 
PRD_000250 H9  H9  H 0 0 N N N 23.578 4.225  -6.632 6.869  -0.204 -2.656 VAL 2 HG13 polymer 1 1 53 ? ? ? 
PRD_000250 H10 H10 H 0 0 N N N 24.968 5.429  -9.072 4.374  -2.872 -0.429 VAL 2 HG21 polymer 1 1 54 ? ? ? 
PRD_000250 H11 H11 H 0 0 N N N 24.062 6.426  -7.884 5.099  -3.405 -1.965 VAL 2 HG22 polymer 1 1 55 ? ? ? 
PRD_000250 H12 H12 H 0 0 N N N 25.772 6.818  -8.266 6.127  -3.168 -0.530 VAL 2 HG23 polymer 1 1 56 ? ? ? 
PRD_000250 H13 H13 H 0 1 N N N 23.713 4.916  -4.286 3.201  0.213  -0.665 Z3E 3 H    polymer 1 1 57 ? ? ? 
PRD_000250 H14 H14 H 0 1 N N N 24.788 7.719  -2.999 -1.161 3.076  -0.650 Z3E 3 H8   polymer 1 1 58 ? ? ? 
PRD_000250 H15 H15 H 0 1 N N N 25.755 9.979  -2.735 -1.435 4.817  -2.370 Z3E 3 H3   polymer 1 1 59 ? ? ? 
PRD_000250 H16 H16 H 0 1 N N N 25.345 11.297 -0.675 0.069  6.766  -2.399 Z3E 3 H4   polymer 1 1 60 ? ? ? 
PRD_000250 H17 H17 H 0 1 N N N 23.960 10.313 1.146  1.847  6.975  -0.708 Z3E 3 H5   polymer 1 1 61 ? ? ? 
PRD_000250 H18 H18 H 0 1 N N N 23.004 8.042  0.888  2.122  5.233  1.011  Z3E 3 H6   polymer 1 1 62 ? ? ? 
PRD_000250 H19 H19 H 0 1 N N N 22.537 6.126  -0.398 1.064  3.435  2.250  Z3E 3 H7   polymer 1 1 63 ? ? ? 
PRD_000250 H20 H20 H 0 1 N N N 22.674 6.264  -2.184 -0.308 2.536  1.559  Z3E 3 H7A  polymer 1 1 64 ? ? ? 
PRD_000250 H21 H21 H 0 1 N N N 25.582 3.329  -2.571 2.246  -1.186 1.748  Z3E 3 HA   polymer 1 1 65 ? ? ? 
PRD_000250 H22 H22 H 0 1 N N N 22.697 4.115  -1.900 0.895  0.781  2.418  Z3E 3 HB   polymer 1 1 66 ? ? ? 
PRD_000250 H23 H23 H 0 1 N N N 23.354 3.403  0.402  3.864  1.403  2.075  Z3E 3 HG2  polymer 1 1 67 ? ? ? 
PRD_000250 H24 H24 H 0 0 N N N 23.509 2.059  -0.779 2.766  2.189  3.236  Z3E 3 HG2A polymer 1 1 68 ? ? ? 
PRD_000250 H25 H25 H 0 0 N N N 24.974 2.930  -0.213 3.148  0.458  3.403  Z3E 3 HG2B polymer 1 1 69 ? ? ? 
PRD_000250 H26 H26 H 0 1 N N N 25.756 1.249  -3.440 -0.242 -1.458 1.639  LEU 4 H    polymer 1 1 70 ? ? ? 
PRD_000250 H27 H27 H 0 1 N N N 23.380 0.101  -4.662 -1.347 -1.071 -1.046 LEU 4 HA   polymer 1 1 71 ? ? ? 
PRD_000250 H28 H28 H 0 1 N N N 26.063 -1.147 -4.126 -0.056 -3.188 -1.227 LEU 4 HB2  polymer 1 1 72 ? ? ? 
PRD_000250 H29 H29 H 0 1 N N N 24.653 -2.087 -4.724 -0.952 -3.845 0.164  LEU 4 HB3  polymer 1 1 73 ? ? ? 
PRD_000250 H30 H30 H 0 1 N N N 24.594 0.234  -6.246 -3.089 -3.502 -1.112 LEU 4 HG   polymer 1 1 74 ? ? ? 
PRD_000250 H31 H31 H 0 0 N N N 26.836 0.505  -7.253 -2.205 -1.684 -2.591 LEU 4 HD11 polymer 1 1 75 ? ? ? 
PRD_000250 H32 H32 H 0 0 N N N 26.770 0.988  -5.525 -1.195 -2.889 -3.425 LEU 4 HD12 polymer 1 1 76 ? ? ? 
PRD_000250 H33 H33 H 0 0 N N N 27.513 -0.579 -5.992 -2.969 -3.001 -3.513 LEU 4 HD13 polymer 1 1 77 ? ? ? 
PRD_000250 H34 H34 H 0 0 N N N 25.350 -1.092 -8.146 -1.929 -5.693 -1.125 LEU 4 HD21 polymer 1 1 78 ? ? ? 
PRD_000250 H35 H35 H 0 0 N N N 25.854 -2.398 -7.020 -2.728 -5.384 -2.685 LEU 4 HD22 polymer 1 1 79 ? ? ? 
PRD_000250 H36 H36 H 0 0 N N N 24.122 -1.936 -7.142 -0.967 -5.176 -2.530 LEU 4 HD23 polymer 1 1 80 ? ? ? 
PRD_000250 H37 H37 H 0 1 N N N 21.714 -1.228 -3.810 -3.759 -1.641 -1.054 ECQ 5 H2   polymer 1 1 81 ? ? ? 
PRD_000250 H38 H38 H 0 1 N N N 21.930 -1.667 -0.817 -4.784 -1.070 1.653  ECQ 5 HA   polymer 1 1 82 ? ? ? 
PRD_000250 H39 H39 H 0 0 N N N 21.751 -4.806 -3.280 -4.510 -3.386 2.549  ECQ 5 HMK1 polymer 1 1 83 ? ? ? 
PRD_000250 H40 H40 H 0 0 N N N 22.118 -3.189 -3.970 -5.197 -4.770 1.664  ECQ 5 HMK2 polymer 1 1 84 ? ? ? 
PRD_000250 H41 H41 H 0 0 N N N 23.024 -3.780 -2.536 -3.792 -3.900 1.004  ECQ 5 HMK3 polymer 1 1 85 ? ? ? 
PRD_000250 H42 H42 H 0 1 N N N 19.404 -1.404 -0.873 -6.882 -0.461 0.447  ECQ 5 HB1  polymer 1 1 86 ? ? ? 
PRD_000250 H43 H43 H 0 1 N N N 19.515 -0.958 -2.610 -6.111 -0.917 -1.091 ECQ 5 HB2  polymer 1 1 87 ? ? ? 
PRD_000250 H44 H44 H 0 1 N N N 21.066 0.954  -1.890 -4.283 0.783  -0.576 ECQ 5 HG   polymer 1 1 88 ? ? ? 
PRD_000250 H45 H45 H 0 1 N N N 18.551 3.062  -0.193 -6.766 3.715  -0.818 ECQ 5 HAH  polymer 1 1 89 ? ? ? 
PRD_000250 H46 H46 H 0 0 N N N 19.869 2.035  1.727  -6.167 3.492  1.598  ECQ 5 HAE1 polymer 1 1 90 ? ? ? 
PRD_000250 H47 H47 H 0 0 N N N 21.049 2.789  0.602  -4.609 3.549  0.721  ECQ 5 HAE2 polymer 1 1 91 ? ? ? 
PRD_000250 H48 H48 H 0 0 N N N 20.194 -0.126 0.827  -6.082 1.148  1.843  ECQ 5 HD11 polymer 1 1 92 ? ? ? 
PRD_000250 H49 H49 H 0 0 N N N 21.782 0.550  0.329  -4.315 1.428  1.693  ECQ 5 HD12 polymer 1 1 93 ? ? ? 
PRD_000250 H50 H50 H 0 1 N N N 20.071 -3.092 -2.704 -5.874 -3.255 -0.179 ECQ 5 HC   polymer 1 1 94 ? ? ? 
PRD_000250 H51 H51 H 0 1 N N N 20.511 -4.814 -1.208 -7.526 -2.122 1.121  ECQ 5 HO   polymer 1 1 95 ? ? ? 
# 
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_000250 C1  O1  DOUB N N 1  
PRD_000250 C1  C2  SING N N 2  
PRD_000250 C2  H1  SING N N 3  
PRD_000250 C2  H2  SING N N 4  
PRD_000250 C2  H3  SING N N 5  
PRD_000250 N1  C3  SING N N 6  
PRD_000250 N1  H4  SING N N 7  
PRD_000250 C3  C4  SING N N 8  
PRD_000250 C3  C5  SING N N 9  
PRD_000250 C3  H5  SING N N 10 
PRD_000250 C4  O2  DOUB N N 11 
PRD_000250 C5  C6  SING N N 12 
PRD_000250 C5  C7  SING N N 13 
PRD_000250 C5  H6  SING N N 14 
PRD_000250 C6  H7  SING N N 15 
PRD_000250 C6  H8  SING N N 16 
PRD_000250 C6  H9  SING N N 17 
PRD_000250 C7  H10 SING N N 18 
PRD_000250 C7  H11 SING N N 19 
PRD_000250 C7  H12 SING N N 20 
PRD_000250 C8  O3  DOUB N N 21 
PRD_000250 C8  C16 SING N N 22 
PRD_000250 N2  C16 SING N N 23 
PRD_000250 N2  H13 SING N N 24 
PRD_000250 C9  C10 DOUB Y N 25 
PRD_000250 C9  C14 SING Y N 26 
PRD_000250 C9  C15 SING N N 27 
PRD_000250 C10 C11 SING Y N 28 
PRD_000250 C10 H14 SING N N 29 
PRD_000250 C11 C12 DOUB Y N 30 
PRD_000250 C11 H15 SING N N 31 
PRD_000250 C12 C13 SING Y N 32 
PRD_000250 C12 H16 SING N N 33 
PRD_000250 C13 C14 DOUB Y N 34 
PRD_000250 C13 H17 SING N N 35 
PRD_000250 C14 H18 SING N N 36 
PRD_000250 C15 O4  SING N N 37 
PRD_000250 C15 H19 SING N N 38 
PRD_000250 C15 H20 SING N N 39 
PRD_000250 C16 C17 SING N N 40 
PRD_000250 C16 H21 SING N N 41 
PRD_000250 C17 O4  SING N N 42 
PRD_000250 C17 C18 SING N N 43 
PRD_000250 C17 H22 SING N N 44 
PRD_000250 C18 H23 SING N N 45 
PRD_000250 C18 H24 SING N N 46 
PRD_000250 C18 H25 SING N N 47 
PRD_000250 N3  C19 SING N N 48 
PRD_000250 N3  H26 SING N N 49 
PRD_000250 C19 C20 SING N N 50 
PRD_000250 C19 C21 SING N N 51 
PRD_000250 C19 H27 SING N N 52 
PRD_000250 C20 O5  DOUB N N 53 
PRD_000250 C21 C22 SING N N 54 
PRD_000250 C21 H28 SING N N 55 
PRD_000250 C21 H29 SING N N 56 
PRD_000250 C22 C23 SING N N 57 
PRD_000250 C22 C24 SING N N 58 
PRD_000250 C22 H30 SING N N 59 
PRD_000250 C23 H31 SING N N 60 
PRD_000250 C23 H32 SING N N 61 
PRD_000250 C23 H33 SING N N 62 
PRD_000250 C24 H34 SING N N 63 
PRD_000250 C24 H35 SING N N 64 
PRD_000250 C24 H36 SING N N 65 
PRD_000250 O6  C25 DOUB N N 66 
PRD_000250 C25 C26 SING N N 67 
PRD_000250 C25 N4  SING N N 68 
PRD_000250 C26 C29 SING N N 69 
PRD_000250 C26 H44 SING N N 70 
PRD_000250 C26 C27 SING N N 71 
PRD_000250 C27 C28 SING N N 72 
PRD_000250 C27 H48 SING N N 73 
PRD_000250 C27 H49 SING N N 74 
PRD_000250 C28 N4  SING N N 75 
PRD_000250 C28 H46 SING N N 76 
PRD_000250 C28 H47 SING N N 77 
PRD_000250 N4  H45 SING N N 78 
PRD_000250 C29 C30 SING N N 79 
PRD_000250 C29 H42 SING N N 80 
PRD_000250 C29 H43 SING N N 81 
PRD_000250 C30 N5  SING N N 82 
PRD_000250 C30 H38 SING N N 83 
PRD_000250 C30 C31 SING N N 84 
PRD_000250 N5  H37 SING N N 85 
PRD_000250 C31 O7  SING N N 86 
PRD_000250 C31 C32 SING N N 87 
PRD_000250 C31 H50 SING N N 88 
PRD_000250 O7  H51 SING N N 89 
PRD_000250 C32 H39 SING N N 90 
PRD_000250 C32 H40 SING N N 91 
PRD_000250 C32 H41 SING N N 92 
PRD_000250 C1  N1  SING N N 93 
PRD_000250 C4  N2  SING N N 94 
PRD_000250 C8  N3  SING N N 95 
PRD_000250 C20 N5  SING N N 96 
# 
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_000250 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)CC(C)C)C(OCc2ccccc2)C)C(C)C)C"                                                                                                                                                                                            
PRD_000250 InChI            InChI                1.03  "InChI=1S/C32H51N5O7/c1-18(2)15-26(30(41)35-25(20(5)38)16-24-13-14-33-29(24)40)36-32(43)28(21(6)44-17-23-11-9-8-10-12-23)37-31(42)27(19(3)4)34-22(7)39/h8-12,18-21,24-28,38H,13-17H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t20-,21-,24-,25-,26+,27+,28-/m1/s1" 
PRD_000250 InChIKey         InChI                1.03  MLRKKMKXHXLXOU-WWNXGADFSA-N                                                                                                                                                                                                                                                  
PRD_000250 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C)O"                                                                                                                                                            
PRD_000250 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(C)=O)C(C)C)[CH](C)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](C)O"                                                                                                                                                                         
PRD_000250 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)C)O"                                                                                                                                                                
PRD_000250 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C(C(C)OCc2ccccc2)NC(=O)C(C(C)C)NC(=O)C"                                                                                                                                                                                              
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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_000250 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-valyl-O-benzyl-L-threonyl-N-{(2R,3R)-3-hydroxy-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-leucinamide"                                                                            
PRD_000250 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-phenylmethoxy-butanoyl]amino]-4-methyl-N-[(2R,3R)-3-oxidanyl-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]pentanamide" 
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