data_PRDCC_001057
# 
_chem_comp.id                                    PRD_001057 
_chem_comp.name                                  ACETYL-PEPSTATIN 
_chem_comp.formula                               "C31 H57 N5 O9" 
_chem_comp.formula_weight                        643.812 
_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_001057 C1  C1  C 0 1 N N N -0.030  2.523  18.371 8.699   3.738  -0.318 ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_001057 O1  O1  O 0 1 N N N -0.872  3.400  18.299 8.645   3.811  -1.527 ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_001057 C2  C2  C 0 1 N N N 0.124   1.739  19.651 9.460   4.776  0.466  ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_001057 N1  N1  N 0 1 N N N 0.882   2.379  17.401 8.075   2.731  0.325  VAL 2 N    polymer 1 1 4   ? ? ? 
PRD_001057 C3  C3  C 0 1 N N S 0.636   2.978  16.082 7.330   1.726  -0.437 VAL 2 CA   polymer 1 1 5   ? ? ? 
PRD_001057 C4  C4  C 0 1 N N N -0.287  2.111  15.214 6.267   1.116  0.441  VAL 2 C    polymer 1 1 6   ? ? ? 
PRD_001057 O2  O2  O 0 1 N N N 0.125   1.076  14.691 6.346   1.215  1.647  VAL 2 O    polymer 1 1 7   ? ? ? 
PRD_001057 C5  C5  C 0 1 N N N 1.936   3.257  15.290 8.289   0.632  -0.911 VAL 2 CB   polymer 1 1 8   ? ? ? 
PRD_001057 C6  C6  C 0 1 N N N 1.597   3.741  13.890 9.300   1.230  -1.891 VAL 2 CG1  polymer 1 1 9   ? ? ? 
PRD_001057 C7  C7  C 0 1 N N N 2.836   4.287  16.009 9.030   0.046  0.292  VAL 2 CG2  polymer 1 1 10  ? ? ? 
PRD_001057 N2  N2  N 0 1 N N N -1.529  2.548  15.060 5.229   0.461  -0.115 VAL 3 N    polymer 1 1 11  ? ? ? 
PRD_001057 C8  C8  C 0 1 N N S -2.499  1.868  14.210 4.137   -0.031 0.729  VAL 3 CA   polymer 1 1 12  ? ? ? 
PRD_001057 C9  C9  C 0 1 N N N -2.794  2.718  12.972 3.461   -1.193 0.049  VAL 3 C    polymer 1 1 13  ? ? ? 
PRD_001057 O3  O3  O 0 1 N N N -3.600  3.636  13.052 3.852   -1.574 -1.034 VAL 3 O    polymer 1 1 14  ? ? ? 
PRD_001057 C10 C10 C 0 1 N N N -3.819  1.636  14.974 3.120   1.091  0.952  VAL 3 CB   polymer 1 1 15  ? ? ? 
PRD_001057 C11 C11 C 0 1 N N N -4.848  0.986  14.077 3.806   2.271  1.643  VAL 3 CG1  polymer 1 1 16  ? ? ? 
PRD_001057 C12 C12 C 0 1 N N N -3.579  0.782  16.223 2.558   1.546  -0.396 VAL 3 CG2  polymer 1 1 17  ? ? ? 
PRD_001057 N3  N3  N 0 1 N N N -2.211  2.316  11.828 2.421   -1.810 0.644  STA 4 N    polymer 1 1 18  ? ? ? 
PRD_001057 C13 C13 C 0 1 N N S -2.107  3.243  10.708 1.763   -2.940 -0.017 STA 4 CA   polymer 1 1 19  ? ? ? 
PRD_001057 C14 C14 C 0 1 N N N -0.618  3.432  10.398 2.522   -4.230 0.303  STA 4 CB   polymer 1 1 20  ? ? ? 
PRD_001057 C15 C15 C 0 1 N N N 0.048   4.297  11.463 3.923   -4.162 -0.308 STA 4 CG   polymer 1 1 21  ? ? ? 
PRD_001057 C16 C16 C 0 1 N N N 1.527   3.981  11.649 4.725   -5.395 0.116  STA 4 CD1  polymer 1 1 22  ? ? ? 
PRD_001057 C17 C17 C 0 1 N N N -0.177  5.772  11.158 3.813   -4.126 -1.834 STA 4 CD2  polymer 1 1 23  ? ? ? 
PRD_001057 C18 C18 C 0 1 N N S -2.907  2.811  9.456  0.323   -3.058 0.486  STA 4 CH   polymer 1 1 24  ? ? ? 
PRD_001057 O4  O4  O 0 1 N N N -2.526  1.501  9.095  0.328   -3.270 1.899  STA 4 OH   polymer 1 1 25  ? ? ? 
PRD_001057 C19 C19 C 0 1 N N N -4.448  2.841  9.630  -0.436  -1.768 0.166  STA 4 CM   polymer 1 1 26  ? ? ? 
PRD_001057 C20 C20 C 0 1 N N N -5.215  3.752  8.615  -1.884  -1.929 0.550  STA 4 C    polymer 1 1 27  ? ? ? 
PRD_001057 O5  O5  O 0 1 N N N -5.002  5.217  8.914  -2.271  -2.973 1.032  STA 4 O    polymer 1 1 28  ? ? ? 
PRD_001057 N4  N4  N 0 1 N N N -5.645  3.596  7.197  -2.749  -0.914 0.357  ALA 5 N    polymer 1 1 29  ? ? ? 
PRD_001057 C21 C21 C 0 1 N N S -6.295  4.812  6.655  -4.157  -1.071 0.730  ALA 5 CA   polymer 1 1 30  ? ? ? 
PRD_001057 C22 C22 C 0 1 N N N -7.221  4.556  5.456  -5.002  -0.133 -0.093 ALA 5 C    polymer 1 1 31  ? ? ? 
PRD_001057 O6  O6  O 0 1 N N N -6.852  3.870  4.500  -4.480  0.595  -0.911 ALA 5 O    polymer 1 1 32  ? ? ? 
PRD_001057 C23 C23 C 0 1 N N N -5.240  5.863  6.287  -4.331  -0.743 2.215  ALA 5 CB   polymer 1 1 33  ? ? ? 
PRD_001057 N5  N5  N 0 1 N N N -8.029  5.622  5.422  -6.339  -0.103 0.079  STA 6 N    polymer 1 1 34  ? ? ? 
PRD_001057 C24 C24 C 0 1 N N S -9.051  5.711  4.390  -7.171  0.729  -0.793 STA 6 CA   polymer 1 1 35  ? ? ? 
PRD_001057 C25 C25 C 0 1 N N N -10.384 5.257  4.957  -7.513  -0.050 -2.065 STA 6 CB   polymer 1 1 36  ? ? ? 
PRD_001057 C26 C26 C 0 1 N N N -10.679 3.845  4.481  -8.256  0.865  -3.040 STA 6 CG   polymer 1 1 37  ? ? ? 
PRD_001057 C27 C27 C 0 1 N N N -10.092 2.849  5.470  -7.319  1.983  -3.503 STA 6 CD1  polymer 1 1 38  ? ? ? 
PRD_001057 C28 C28 C 0 1 N N N -12.176 3.641  4.275  -8.719  0.053  -4.251 STA 6 CD2  polymer 1 1 39  ? ? ? 
PRD_001057 C29 C29 C 0 1 N N S -9.180  7.144  3.891  -8.462  1.103  -0.062 STA 6 CH   polymer 1 1 40  ? ? ? 
PRD_001057 O7  O7  O 0 1 N N N -7.902  7.724  3.813  -9.174  -0.086 0.285  STA 6 OH   polymer 1 1 41  ? ? ? 
PRD_001057 C30 C30 C 0 1 N N N -9.855  7.200  2.524  -8.120  1.882  1.210  STA 6 CM   polymer 1 1 42  ? ? ? 
PRD_001057 C31 C31 C 0 1 N N N -11.348 7.014  2.685  -9.391  2.356  1.866  STA 6 C    polymer 1 1 43  ? ? ? 
PRD_001057 O8  O8  O 0 1 N N N -12.226 8.123  2.663  -10.461 2.098  1.367  STA 6 O    polymer 1 1 44  ? ? ? 
PRD_001057 O9  O9  O 0 1 N Y N ?       ?      ?      -9.335  3.066  3.004  STA 6 OXT  polymer 1 1 45  ? ? ? 
PRD_001057 H1  H1  H 0 1 N N N -0.603  2.101  20.393 9.890   5.506  -0.219 ACE 1 H1   polymer 1 1 46  ? ? ? 
PRD_001057 H2  H2  H 0 1 N N N -0.056  0.672  19.451 8.782   5.279  1.156  ACE 1 H2   polymer 1 1 47  ? ? ? 
PRD_001057 H3  H3  H 0 1 N N N 1.144   1.872  20.042 10.258  4.292  1.030  ACE 1 H3   polymer 1 1 48  ? ? ? 
PRD_001057 H4  H4  H 0 1 N N N 1.724   1.868  17.573 8.118   2.673  1.292  VAL 2 H    polymer 1 1 49  ? ? ? 
PRD_001057 H5  H5  H 0 1 N N N 0.133   3.944  16.233 6.861   2.198  -1.300 VAL 2 HA   polymer 1 1 50  ? ? ? 
PRD_001057 H6  H6  H 0 1 N N N 2.495   2.313  15.206 7.724   -0.156 -1.409 VAL 2 HB   polymer 1 1 51  ? ? ? 
PRD_001057 H7  H7  H 0 0 N N N 2.526   3.937  13.334 9.944   1.934  -1.363 VAL 2 HG11 polymer 1 1 52  ? ? ? 
PRD_001057 H8  H8  H 0 0 N N N 1.013   2.970  13.367 9.908   0.433  -2.318 VAL 2 HG12 polymer 1 1 53  ? ? ? 
PRD_001057 H9  H9  H 0 0 N N N 1.007   4.667  13.955 8.770   1.750  -2.688 VAL 2 HG13 polymer 1 1 54  ? ? ? 
PRD_001057 H10 H10 H 0 0 N N N 3.746   4.457  15.415 8.309   -0.380 0.990  VAL 2 HG21 polymer 1 1 55  ? ? ? 
PRD_001057 H11 H11 H 0 0 N N N 2.290   5.235  16.122 9.713   -0.733 -0.045 VAL 2 HG22 polymer 1 1 56  ? ? ? 
PRD_001057 H12 H12 H 0 0 N N N 3.112   3.902  17.002 9.595   0.834  0.790  VAL 2 HG23 polymer 1 1 57  ? ? ? 
PRD_001057 H13 H13 H 0 1 N N N -1.811  3.376  15.545 5.204   0.315  -1.074 VAL 3 H    polymer 1 1 58  ? ? ? 
PRD_001057 H14 H14 H 0 1 N N N -2.099  0.895  13.889 4.537   -0.354 1.690  VAL 3 HA   polymer 1 1 59  ? ? ? 
PRD_001057 H15 H15 H 0 1 N N N -4.205  2.615  15.295 2.308   0.725  1.580  VAL 3 HB   polymer 1 1 60  ? ? ? 
PRD_001057 H16 H16 H 0 0 N N N -5.780  0.830  14.640 4.619   2.637  1.015  VAL 3 HG11 polymer 1 1 61  ? ? ? 
PRD_001057 H17 H17 H 0 0 N N N -5.046  1.639  13.214 3.082   3.070  1.802  VAL 3 HG12 polymer 1 1 62  ? ? ? 
PRD_001057 H18 H18 H 0 0 N N N -4.466  0.017  13.724 4.207   1.947  2.603  VAL 3 HG13 polymer 1 1 63  ? ? ? 
PRD_001057 H19 H19 H 0 0 N N N -4.531  0.629  16.752 2.069   0.705  -0.888 VAL 3 HG21 polymer 1 1 64  ? ? ? 
PRD_001057 H20 H20 H 0 0 N N N -3.164  -0.193 15.926 1.834   2.345  -0.237 VAL 3 HG22 polymer 1 1 65  ? ? ? 
PRD_001057 H21 H21 H 0 0 N N N -2.869  1.296  16.888 3.370   1.911  -1.024 VAL 3 HG23 polymer 1 1 66  ? ? ? 
PRD_001057 H22 H22 H 0 1 N N N -1.851  1.387  11.747 2.107   -1.506 1.510  STA 4 H    polymer 1 1 67  ? ? ? 
PRD_001057 H23 H23 H 0 1 N N N -2.503  4.218  11.028 1.760   -2.779 -1.095 STA 4 HA   polymer 1 1 68  ? ? ? 
PRD_001057 H24 H24 H 0 1 N N N -0.127  2.448  10.372 2.603   -4.345 1.384  STA 4 HB1  polymer 1 1 69  ? ? ? 
PRD_001057 H25 H25 H 0 1 N N N -0.512  3.920  9.418  1.984   -5.081 -0.114 STA 4 HB2  polymer 1 1 70  ? ? ? 
PRD_001057 H26 H26 H 0 1 N N N -0.454  4.081  12.418 4.429   -3.262 0.041  STA 4 HG   polymer 1 1 71  ? ? ? 
PRD_001057 H27 H27 H 0 0 N N N 1.947   4.635  12.427 4.219   -6.295 -0.234 STA 4 HD11 polymer 1 1 72  ? ? ? 
PRD_001057 H28 H28 H 0 0 N N N 1.642   2.930  11.953 5.722   -5.347 -0.320 STA 4 HD12 polymer 1 1 73  ? ? ? 
PRD_001057 H29 H29 H 0 0 N N N 2.060   4.149  10.701 4.803   -5.421 1.203  STA 4 HD13 polymer 1 1 74  ? ? ? 
PRD_001057 H30 H30 H 0 0 N N N 0.307   6.385  11.932 3.242   -3.247 -2.136 STA 4 HD21 polymer 1 1 75  ? ? ? 
PRD_001057 H31 H31 H 0 0 N N N 0.255   6.013  10.176 4.811   -4.077 -2.269 STA 4 HD22 polymer 1 1 76  ? ? ? 
PRD_001057 H32 H32 H 0 0 N N N -1.256  5.983  11.145 3.307   -5.025 -2.183 STA 4 HD23 polymer 1 1 77  ? ? ? 
PRD_001057 H33 H33 H 0 1 N N N -2.651  3.504  8.641  -0.166  -3.899 -0.006 STA 4 HC   polymer 1 1 78  ? ? ? 
PRD_001057 H34 H34 H 0 1 N N N -3.014  1.229  8.326  0.748   -2.559 2.402  STA 4 HH   polymer 1 1 79  ? ? ? 
PRD_001057 H35 H35 H 0 1 N N N -4.823  1.813  9.516  -0.001  -0.942 0.728  STA 4 HM1  polymer 1 1 80  ? ? ? 
PRD_001057 H36 H36 H 0 1 N N N -4.669  3.202  10.645 -0.364  -1.560 -0.901 STA 4 HM2  polymer 1 1 81  ? ? ? 
PRD_001057 H37 H37 H 0 1 N N N -5.509  2.759  6.667  -2.439  -0.079 -0.028 ALA 5 H    polymer 1 1 82  ? ? ? 
PRD_001057 H38 H38 H 0 1 N N N -6.915  5.244  7.454  -4.470  -2.098 0.546  ALA 5 HA   polymer 1 1 83  ? ? ? 
PRD_001057 H39 H39 H 0 1 N N N -5.738  6.758  5.887  -5.378  -0.860 2.492  ALA 5 HB1  polymer 1 1 84  ? ? ? 
PRD_001057 H40 H40 H 0 1 N N N -4.664  6.134  7.184  -3.720  -1.422 2.810  ALA 5 HB2  polymer 1 1 85  ? ? ? 
PRD_001057 H41 H41 H 0 1 N N N -4.561  5.450  5.526  -4.018  0.284  2.399  ALA 5 HB3  polymer 1 1 86  ? ? ? 
PRD_001057 H42 H42 H 0 1 N N N -7.931  6.351  6.100  -6.749  -0.631 0.782  STA 6 H    polymer 1 1 87  ? ? ? 
PRD_001057 H43 H43 H 0 1 N N N -8.783  5.062  3.543  -6.627  1.635  -1.058 STA 6 HA   polymer 1 1 88  ? ? ? 
PRD_001057 H44 H44 H 0 1 N N N -10.340 5.272  6.056  -6.595  -0.408 -2.530 STA 6 HB1  polymer 1 1 89  ? ? ? 
PRD_001057 H45 H45 H 0 1 N N N -11.179 5.934  4.613  -8.147  -0.900 -1.811 STA 6 HB2  polymer 1 1 90  ? ? ? 
PRD_001057 H46 H46 H 0 1 N N N -10.179 3.699  3.512  -9.122  1.301  -2.542 STA 6 HG   polymer 1 1 91  ? ? ? 
PRD_001057 H47 H47 H 0 0 N N N -10.303 1.825  5.129  -6.469  1.550  -4.031 STA 6 HD11 polymer 1 1 92  ? ? ? 
PRD_001057 H48 H48 H 0 0 N N N -9.004  2.996  5.536  -7.858  2.655  -4.172 STA 6 HD12 polymer 1 1 93  ? ? ? 
PRD_001057 H49 H49 H 0 0 N N N -10.544 3.006  6.460  -6.963  2.541  -2.638 STA 6 HD13 polymer 1 1 94  ? ? ? 
PRD_001057 H50 H50 H 0 0 N N N -12.363 2.613  3.931  -9.386  -0.743 -3.921 STA 6 HD21 polymer 1 1 95  ? ? ? 
PRD_001057 H51 H51 H 0 0 N N N -12.703 3.811  5.225  -9.247  0.706  -4.946 STA 6 HD22 polymer 1 1 96  ? ? ? 
PRD_001057 H52 H52 H 0 0 N N N -12.542 4.352  3.520  -7.852  -0.382 -4.749 STA 6 HD23 polymer 1 1 97  ? ? ? 
PRD_001057 H53 H53 H 0 1 N N N -9.802  7.704  4.605  -9.081  1.721  -0.711 STA 6 HC   polymer 1 1 98  ? ? ? 
PRD_001057 H54 H54 H 0 1 N N N -7.978  8.618  3.502  -8.682  -0.685 0.863  STA 6 HH   polymer 1 1 99  ? ? ? 
PRD_001057 H55 H55 H 0 1 N N N -9.656  8.176  2.058  -7.576  1.234  1.898  STA 6 HM1  polymer 1 1 100 ? ? ? 
PRD_001057 H56 H56 H 0 1 N N N -9.454  6.400  1.885  -7.500  2.741  0.954  STA 6 HM2  polymer 1 1 101 ? ? ? 
PRD_001057 H57 H57 H 0 1 N Y N ?       ?      ?      -10.176 3.348  3.387  STA 6 HXT  polymer 1 1 102 ? ? ? 
# 
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_001057 C1  O1  DOUB N N 1   
PRD_001057 C1  C2  SING N N 2   
PRD_001057 C2  H1  SING N N 3   
PRD_001057 C2  H2  SING N N 4   
PRD_001057 C2  H3  SING N N 5   
PRD_001057 N1  C3  SING N N 6   
PRD_001057 N1  H4  SING N N 7   
PRD_001057 C3  C4  SING N N 8   
PRD_001057 C3  C5  SING N N 9   
PRD_001057 C3  H5  SING N N 10  
PRD_001057 C4  O2  DOUB N N 11  
PRD_001057 C5  C6  SING N N 12  
PRD_001057 C5  C7  SING N N 13  
PRD_001057 C5  H6  SING N N 14  
PRD_001057 C6  H7  SING N N 15  
PRD_001057 C6  H8  SING N N 16  
PRD_001057 C6  H9  SING N N 17  
PRD_001057 C7  H10 SING N N 18  
PRD_001057 C7  H11 SING N N 19  
PRD_001057 C7  H12 SING N N 20  
PRD_001057 N2  C8  SING N N 21  
PRD_001057 N2  H13 SING N N 22  
PRD_001057 C8  C9  SING N N 23  
PRD_001057 C8  C10 SING N N 24  
PRD_001057 C8  H14 SING N N 25  
PRD_001057 C9  O3  DOUB N N 26  
PRD_001057 C10 C11 SING N N 27  
PRD_001057 C10 C12 SING N N 28  
PRD_001057 C10 H15 SING N N 29  
PRD_001057 C11 H16 SING N N 30  
PRD_001057 C11 H17 SING N N 31  
PRD_001057 C11 H18 SING N N 32  
PRD_001057 C12 H19 SING N N 33  
PRD_001057 C12 H20 SING N N 34  
PRD_001057 C12 H21 SING N N 35  
PRD_001057 N3  C13 SING N N 36  
PRD_001057 N3  H22 SING N N 37  
PRD_001057 C13 C14 SING N N 38  
PRD_001057 C13 C18 SING N N 39  
PRD_001057 C13 H23 SING N N 40  
PRD_001057 C14 C15 SING N N 41  
PRD_001057 C14 H24 SING N N 42  
PRD_001057 C14 H25 SING N N 43  
PRD_001057 C15 C16 SING N N 44  
PRD_001057 C15 C17 SING N N 45  
PRD_001057 C15 H26 SING N N 46  
PRD_001057 C16 H27 SING N N 47  
PRD_001057 C16 H28 SING N N 48  
PRD_001057 C16 H29 SING N N 49  
PRD_001057 C17 H30 SING N N 50  
PRD_001057 C17 H31 SING N N 51  
PRD_001057 C17 H32 SING N N 52  
PRD_001057 C18 O4  SING N N 53  
PRD_001057 C18 C19 SING N N 54  
PRD_001057 C18 H33 SING N N 55  
PRD_001057 O4  H34 SING N N 56  
PRD_001057 C19 C20 SING N N 57  
PRD_001057 C19 H35 SING N N 58  
PRD_001057 C19 H36 SING N N 59  
PRD_001057 C20 O5  DOUB N N 60  
PRD_001057 N4  C21 SING N N 61  
PRD_001057 N4  H37 SING N N 62  
PRD_001057 C21 C22 SING N N 63  
PRD_001057 C21 C23 SING N N 64  
PRD_001057 C21 H38 SING N N 65  
PRD_001057 C22 O6  DOUB N N 66  
PRD_001057 C23 H39 SING N N 67  
PRD_001057 C23 H40 SING N N 68  
PRD_001057 C23 H41 SING N N 69  
PRD_001057 N5  C24 SING N N 70  
PRD_001057 N5  H42 SING N N 71  
PRD_001057 C24 C25 SING N N 72  
PRD_001057 C24 C29 SING N N 73  
PRD_001057 C24 H43 SING N N 74  
PRD_001057 C25 C26 SING N N 75  
PRD_001057 C25 H44 SING N N 76  
PRD_001057 C25 H45 SING N N 77  
PRD_001057 C26 C27 SING N N 78  
PRD_001057 C26 C28 SING N N 79  
PRD_001057 C26 H46 SING N N 80  
PRD_001057 C27 H47 SING N N 81  
PRD_001057 C27 H48 SING N N 82  
PRD_001057 C27 H49 SING N N 83  
PRD_001057 C28 H50 SING N N 84  
PRD_001057 C28 H51 SING N N 85  
PRD_001057 C28 H52 SING N N 86  
PRD_001057 C29 O7  SING N N 87  
PRD_001057 C29 C30 SING N N 88  
PRD_001057 C29 H53 SING N N 89  
PRD_001057 O7  H54 SING N N 90  
PRD_001057 C30 C31 SING N N 91  
PRD_001057 C30 H55 SING N N 92  
PRD_001057 C30 H56 SING N N 93  
PRD_001057 C31 O8  DOUB N N 94  
PRD_001057 C31 O9  SING N N 95  
PRD_001057 O9  H57 SING N N 96  
PRD_001057 C1  N1  SING N N 97  
PRD_001057 C4  N2  SING N N 98  
PRD_001057 C9  N3  SING N N 99  
PRD_001057 C20 N4  SING N N 100 
PRD_001057 C22 N5  SING N N 101 
# 
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_001057 SMILES           ACDLabs              12.01 "O=C(NC(C(O)CC(=O)O)CC(C)C)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)C(C)C)CC(C)C)C"                                                                                                                                                                                                 
PRD_001057 InChI            InChI                1.03  "InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22+,23+,24-,27?,28+/m1/s1" 
PRD_001057 InChIKey         InChI                1.03  WKYBEGDEGRCZNF-YMWHFJKQSA-N                                                                                                                                                                                                                                                             
PRD_001057 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O"                                                                                                                                                                  
PRD_001057 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(C)=O)C(C)C)C(C)C)[CH](O)CC(O)=O"                                                                                                                                                                            
PRD_001057 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O"                                                                                                                                                                  
PRD_001057 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)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_001057 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-valyl-N-[(3S,4R)-1-{[(2R)-1-{[(2R,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide"                             
PRD_001057 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoic acid" 
# 
