data_PRDCC_000362
# 
_chem_comp.id                                    PRD_000362 
_chem_comp.name                                  " INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E)" 
_chem_comp.formula                               "C40 H73 N9 O12" 
_chem_comp.formula_weight                        872.061 
_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_000362 N1  N1  N 0 1 N N N 1.002  5.256   2.453  -13.298 -0.130 -0.199 VAL 1 N    polymer 1 1 1   ? ? ? 
PRD_000362 C1  C1  C 0 1 N N S 1.982  6.316   2.835  -12.102 0.705  -0.371 VAL 1 CA   polymer 1 1 2   ? ? ? 
PRD_000362 C2  C2  C 0 1 N N N 1.924  6.584   4.348  -10.868 -0.142 -0.193 VAL 1 C    polymer 1 1 3   ? ? ? 
PRD_000362 O1  O1  O 0 1 N N N 2.567  7.494   4.904  -10.939 -1.201 0.394  VAL 1 O    polymer 1 1 4   ? ? ? 
PRD_000362 C3  C3  C 0 1 N N N 1.922  7.494   1.842  -12.107 1.824  0.672  VAL 1 CB   polymer 1 1 5   ? ? ? 
PRD_000362 C4  C4  C 0 1 N N N 0.853  8.555   2.110  -10.861 2.694  0.492  VAL 1 CG1  polymer 1 1 6   ? ? ? 
PRD_000362 C5  C5  C 0 1 N N N 3.267  8.164   1.591  -13.360 2.684  0.491  VAL 1 CG2  polymer 1 1 7   ? ? ? 
PRD_000362 N2  N2  N 0 1 N N N 1.230  5.717   5.055  -9.686  0.277  -0.687 SER 2 N    polymer 1 1 8   ? ? ? 
PRD_000362 C6  C6  C 0 1 N N S 1.138  5.731   6.519  -8.487  -0.546 -0.514 SER 2 CA   polymer 1 1 9   ? ? ? 
PRD_000362 C7  C7  C 0 1 N N N 1.996  4.575   7.075  -7.263  0.331  -0.568 SER 2 C    polymer 1 1 10  ? ? ? 
PRD_000362 O2  O2  O 0 1 N N N 1.709  3.452   6.587  -7.381  1.527  -0.735 SER 2 O    polymer 1 1 11  ? ? ? 
PRD_000362 C8  C8  C 0 1 N N N -0.342 5.585   6.864  -8.418  -1.588 -1.632 SER 2 CB   polymer 1 1 12  ? ? ? 
PRD_000362 O3  O3  O 0 1 N N N -0.461 4.626   7.920  -8.245  -0.928 -2.888 SER 2 OG   polymer 1 1 13  ? ? ? 
PRD_000362 N3  N3  N 0 1 N N N 2.962  4.735   7.985  -6.037  -0.212 -0.431 GLN 3 N    polymer 1 1 14  ? ? ? 
PRD_000362 C9  C9  C 0 1 N N S 3.735  3.601   8.529  -4.848  0.641  -0.484 GLN 3 CA   polymer 1 1 15  ? ? ? 
PRD_000362 C10 C10 C 0 1 N N N 3.378  3.262   9.996  -3.660  -0.179 -0.919 GLN 3 C    polymer 1 1 16  ? ? ? 
PRD_000362 O4  O4  O 0 1 N N N 3.068  4.175   10.740 -3.795  -1.360 -1.161 GLN 3 O    polymer 1 1 17  ? ? ? 
PRD_000362 C11 C11 C 0 1 N N N 5.258  3.756   8.428  -4.580  1.230  0.902  GLN 3 CB   polymer 1 1 18  ? ? ? 
PRD_000362 C12 C12 C 0 1 N N N 5.755  4.804   9.360  -5.730  2.162  1.290  GLN 3 CG   polymer 1 1 19  ? ? ? 
PRD_000362 C13 C13 C 0 1 N N N 7.152  4.776   9.912  -5.467  2.743  2.656  GLN 3 CD   polymer 1 1 20  ? ? ? 
PRD_000362 O5  O5  O 0 1 N N N 7.500  5.754   10.608 -4.459  2.441  3.259  GLN 3 OE1  polymer 1 1 21  ? ? ? 
PRD_000362 N4  N4  N 0 1 N N N 7.906  3.701   9.651  -6.351  3.598  3.207  GLN 3 NE2  polymer 1 1 22  ? ? ? 
PRD_000362 N5  N5  N 0 1 N N N 3.464  1.991   10.356 -2.449  0.400  -1.039 ASN 4 N    polymer 1 1 23  ? ? ? 
PRD_000362 C14 C14 C 0 1 N N S 3.154  1.352   11.620 -1.275  -0.418 -1.354 ASN 4 CA   polymer 1 1 24  ? ? ? 
PRD_000362 C15 C15 C 0 1 N N N 4.079  0.279   12.181 -0.764  -1.069 -0.094 ASN 4 C    polymer 1 1 25  ? ? ? 
PRD_000362 O6  O6  O 0 1 N N N 3.939  -0.926  11.913 -1.326  -0.871 0.962  ASN 4 O    polymer 1 1 26  ? ? ? 
PRD_000362 C16 C16 C 0 1 N N N 1.783  0.611   11.539 -0.180  0.470  -1.948 ASN 4 CB   polymer 1 1 27  ? ? ? 
PRD_000362 C17 C17 C 0 1 N N N 0.795  1.717   11.224 -0.659  1.053  -3.253 ASN 4 CG   polymer 1 1 28  ? ? ? 
PRD_000362 O7  O7  O 0 1 N N N 0.393  1.852   10.076 -1.726  0.708  -3.716 ASN 4 OD1  polymer 1 1 29  ? ? ? 
PRD_000362 N6  N6  N 0 1 N N N 0.596  2.492   12.300 0.098   1.957  -3.905 ASN 4 ND2  polymer 1 1 30  ? ? ? 
PRD_000362 C18 C18 C 0 1 N N N 6.990  1.440   11.323 -2.222  -4.779 1.741  LOV 5 CD1  polymer 1 1 31  ? ? ? 
PRD_000362 C19 C19 C 0 1 N N N 9.002  1.876   12.515 -1.534  -2.684 2.917  LOV 5 CD2  polymer 1 1 32  ? ? ? 
PRD_000362 C20 C20 C 0 1 N N N 7.861  0.862   12.418 -1.427  -3.478 1.613  LOV 5 C1G  polymer 1 1 33  ? ? ? 
PRD_000362 C21 C21 C 0 1 N N N 7.163  0.772   13.787 0.042   -3.804 1.333  LOV 5 C1B  polymer 1 1 34  ? ? ? 
PRD_000362 C22 C22 C 0 1 N N S 5.904  -0.101  13.814 0.813   -2.507 1.082  LOV 5 CA   polymer 1 1 35  ? ? ? 
PRD_000362 C23 C23 C 0 1 N N S 5.465  -0.675  15.137 2.302   -2.821 0.926  LOV 5 CS   polymer 1 1 36  ? ? ? 
PRD_000362 N7  N7  N 0 1 N N N 4.881  0.722   13.126 0.317   -1.873 -0.142 LOV 5 N    polymer 1 1 37  ? ? ? 
PRD_000362 O8  O8  O 0 1 N N N 5.369  0.252   16.190 2.489   -3.708 -0.179 LOV 5 OS   polymer 1 1 38  ? ? ? 
PRD_000362 C24 C24 C 0 1 N N N 4.310  -1.642  15.109 3.073   -1.523 0.674  LOV 5 CT   polymer 1 1 39  ? ? ? 
PRD_000362 C25 C25 C 0 1 N N S 4.567  -2.908  15.940 4.575   -1.816 0.668  LOV 5 C1   polymer 1 1 40  ? ? ? 
PRD_000362 C26 C26 C 0 1 N N N 3.269  -3.761  15.889 4.919   -2.691 -0.540 LOV 5 CB   polymer 1 1 41  ? ? ? 
PRD_000362 C27 C27 C 0 1 N N N 3.478  -5.277  15.902 4.501   -1.973 -1.825 LOV 5 CG1  polymer 1 1 42  ? ? ? 
PRD_000362 C28 C28 C 0 1 N N N 2.342  -3.457  17.047 6.426   -2.951 -0.569 LOV 5 CG2  polymer 1 1 43  ? ? ? 
PRD_000362 C29 C29 C 0 1 N N N 5.830  -3.684  15.551 5.339   -0.520 0.582  LOV 5 C    polymer 1 1 44  ? ? ? 
PRD_000362 O9  O9  O 0 1 N N N 6.281  -3.728  14.374 4.755   0.513  0.334  LOV 5 O    polymer 1 1 45  ? ? ? 
PRD_000362 N8  N8  N 0 1 N N N 6.427  -4.343  16.512 6.672   -0.509 0.783  ILE 6 N    polymer 1 1 46  ? ? ? 
PRD_000362 C30 C30 C 0 1 N N S 7.551  -5.249  16.261 7.422   0.743  0.653  ILE 6 CA   polymer 1 1 47  ? ? ? 
PRD_000362 C31 C31 C 0 1 N N N 7.249  -6.445  17.181 8.805   0.448  0.133  ILE 6 C    polymer 1 1 48  ? ? ? 
PRD_000362 O10 O10 O 0 1 N N N 7.022  -6.186  18.373 9.143   -0.698 -0.076 ILE 6 O    polymer 1 1 49  ? ? ? 
PRD_000362 C32 C32 C 0 1 N N S 9.010  -4.748  16.351 7.524   1.421  2.020  ILE 6 CB   polymer 1 1 50  ? ? ? 
PRD_000362 C33 C33 C 0 1 N N N 10.003 -5.658  15.565 8.085   0.428  3.041  ILE 6 CG1  polymer 1 1 51  ? ? ? 
PRD_000362 C34 C34 C 0 1 N N N 9.628  -4.887  17.793 6.135   1.881  2.467  ILE 6 CG2  polymer 1 1 52  ? ? ? 
PRD_000362 C35 C35 C 0 1 N N N 9.341  -6.707  14.634 9.549   0.130  2.712  ILE 6 CD1  polymer 1 1 53  ? ? ? 
PRD_000362 N9  N9  N 0 1 N N N 7.164  -7.651  16.671 9.667   1.458  -0.100 VAL 7 N    polymer 1 1 54  ? ? ? 
PRD_000362 C36 C36 C 0 1 N N S 6.932  -8.756  17.647 11.042  1.167  -0.513 VAL 7 CA   polymer 1 1 55  ? ? ? 
PRD_000362 C37 C37 C 0 1 N N N 8.045  -9.788  17.397 11.937  2.316  -0.126 VAL 7 C    polymer 1 1 56  ? ? ? 
PRD_000362 O11 O11 O 0 1 N N N 8.550  -9.863  16.247 11.473  3.280  0.436  VAL 7 O    polymer 1 1 57  ? ? ? 
PRD_000362 C38 C38 C 0 1 N N N 5.477  -9.194  17.710 11.089  0.972  -2.030 VAL 7 CB   polymer 1 1 58  ? ? ? 
PRD_000362 C39 C39 C 0 1 N N N 4.575  -8.212  18.485 10.180  -0.195 -2.422 VAL 7 CG1  polymer 1 1 59  ? ? ? 
PRD_000362 C40 C40 C 0 1 N N N 4.801  -9.569  16.397 10.607  2.248  -2.723 VAL 7 CG2  polymer 1 1 60  ? ? ? 
PRD_000362 O12 O12 O 0 1 N Y N 8.299  -10.540 18.365 13.248  2.270  -0.407 VAL 7 OXT  polymer 1 1 61  ? ? ? 
PRD_000362 H1  H1  H 0 1 N N N 1.053  5.094   1.467  -13.352 -0.838 -0.916 VAL 1 H    polymer 1 1 62  ? ? ? 
PRD_000362 H2  H2  H 0 1 N Y N 1.219  4.410   2.941  -13.321 -0.545 0.720  VAL 1 H2   polymer 1 1 63  ? ? ? 
PRD_000362 H3  H3  H 0 1 N N N 2.971  5.864   2.670  -12.103 1.140  -1.371 VAL 1 HA   polymer 1 1 64  ? ? ? 
PRD_000362 H4  H4  H 0 1 N N N 1.642  7.041   0.880  -12.106 1.390  1.671  VAL 1 HB   polymer 1 1 65  ? ? ? 
PRD_000362 H5  H5  H 0 0 N N N 0.911  9.337   1.339  -10.865 3.492  1.235  VAL 1 HG11 polymer 1 1 66  ? ? ? 
PRD_000362 H6  H6  H 0 0 N N N -0.142 8.087   2.084  -9.969  2.082  0.621  VAL 1 HG12 polymer 1 1 67  ? ? ? 
PRD_000362 H7  H7  H 0 0 N N N 1.022  9.003   3.100  -10.862 3.129  -0.507 VAL 1 HG13 polymer 1 1 68  ? ? ? 
PRD_000362 H8  H8  H 0 0 N N N 3.138  8.989   0.875  -14.247 2.065  0.618  VAL 1 HG21 polymer 1 1 69  ? ? ? 
PRD_000362 H9  H9  H 0 0 N N N 3.662  8.559   2.539  -13.363 3.482  1.234  VAL 1 HG22 polymer 1 1 70  ? ? ? 
PRD_000362 H10 H10 H 0 0 N N N 3.972  7.428   1.178  -13.361 3.119  -0.509 VAL 1 HG23 polymer 1 1 71  ? ? ? 
PRD_000362 H11 H11 H 0 1 N N N 0.733  5.003   4.562  -9.630  1.124  -1.156 SER 2 H    polymer 1 1 72  ? ? ? 
PRD_000362 H12 H12 H 0 1 N N N 1.514  6.685   6.916  -8.529  -1.051 0.451  SER 2 HA   polymer 1 1 73  ? ? ? 
PRD_000362 H13 H13 H 0 1 N N N -0.745 6.554   7.193  -7.575  -2.256 -1.454 SER 2 HB2  polymer 1 1 74  ? ? ? 
PRD_000362 H14 H14 H 0 1 N N N -0.898 5.238   5.981  -9.342  -2.165 -1.649 SER 2 HB3  polymer 1 1 75  ? ? ? 
PRD_000362 H15 H15 H 0 1 N N N 0.202  3.954   7.814  -8.193  -1.529 -3.644 SER 2 HG   polymer 1 1 76  ? ? ? 
PRD_000362 H16 H16 H 0 1 N N N 3.169  5.658   8.310  -5.943  -1.168 -0.298 GLN 3 H    polymer 1 1 77  ? ? ? 
PRD_000362 H17 H17 H 0 1 N N N 3.472  2.714   7.934  -5.011  1.449  -1.197 GLN 3 HA   polymer 1 1 78  ? ? ? 
PRD_000362 H18 H18 H 0 1 N N N 5.734  2.797   8.680  -4.505  0.424  1.631  GLN 3 HB2  polymer 1 1 79  ? ? ? 
PRD_000362 H19 H19 H 0 1 N N N 5.523  4.037   7.398  -3.647  1.793  0.884  GLN 3 HB3  polymer 1 1 80  ? ? ? 
PRD_000362 H20 H20 H 0 1 N N N 5.652  5.762   8.830  -5.806  2.969  0.561  GLN 3 HG2  polymer 1 1 81  ? ? ? 
PRD_000362 H21 H21 H 0 1 N N N 5.080  4.790   10.228 -6.663  1.600  1.308  GLN 3 HG3  polymer 1 1 82  ? ? ? 
PRD_000362 H22 H22 H 0 0 N N N 8.831  3.636   10.025 -7.157  3.839  2.724  GLN 3 HE21 polymer 1 1 83  ? ? ? 
PRD_000362 H23 H23 H 0 0 N N N 7.544  2.963   9.082  -6.182  3.971  4.086  GLN 3 HE22 polymer 1 1 84  ? ? ? 
PRD_000362 H24 H24 H 0 1 N N N 3.795  1.373   9.643  -2.355  1.357  -0.917 ASN 4 H    polymer 1 1 85  ? ? ? 
PRD_000362 H25 H25 H 0 1 N N N 3.052  2.134   12.387 -1.550  -1.187 -2.075 ASN 4 HA   polymer 1 1 86  ? ? ? 
PRD_000362 H26 H26 H 0 1 N N N 1.793  -0.146  10.741 0.051   1.277  -1.253 ASN 4 HB2  polymer 1 1 87  ? ? ? 
PRD_000362 H27 H27 H 0 1 N N N 1.540  0.129   12.498 0.716   -0.125 -2.124 ASN 4 HB3  polymer 1 1 88  ? ? ? 
PRD_000362 H28 H28 H 0 0 N N N 0.044  3.323   12.223 0.951   2.233  -3.535 ASN 4 HD21 polymer 1 1 89  ? ? ? 
PRD_000362 H29 H29 H 0 0 N N N 0.999  2.239   13.180 -0.211  2.332  -4.745 ASN 4 HD22 polymer 1 1 90  ? ? ? 
PRD_000362 H30 H30 H 0 0 N N N 6.121  0.785   11.161 -3.268  -4.547 1.940  LOV 5 HD11 polymer 1 1 91  ? ? ? 
PRD_000362 H31 H31 H 0 0 N N N 6.644  2.441   11.620 -2.146  -5.345 0.812  LOV 5 HD12 polymer 1 1 92  ? ? ? 
PRD_000362 H32 H32 H 0 0 N N N 7.572  1.514   10.393 -1.819  -5.372 2.562  LOV 5 HD13 polymer 1 1 93  ? ? ? 
PRD_000362 H33 H33 H 0 0 N N N 9.712  1.557   13.293 -2.580  -2.453 3.116  LOV 5 HD21 polymer 1 1 94  ? ? ? 
PRD_000362 H34 H34 H 0 0 N N N 9.521  1.937   11.547 -1.131  -3.278 3.737  LOV 5 HD22 polymer 1 1 95  ? ? ? 
PRD_000362 H35 H35 H 0 0 N N N 8.593  2.864   12.775 -0.967  -1.758 2.825  LOV 5 HD23 polymer 1 1 96  ? ? ? 
PRD_000362 H36 H36 H 0 1 N N N 8.249  -0.124  12.123 -1.830  -2.885 0.792  LOV 5 H1G  polymer 1 1 97  ? ? ? 
PRD_000362 H37 H37 H 0 0 N N N 7.881  0.358   14.510 0.470   -4.320 2.193  LOV 5 H1B1 polymer 1 1 98  ? ? ? 
PRD_000362 H38 H38 H 0 0 N N N 6.880  1.790   14.093 0.111   -4.444 0.454  LOV 5 H1B2 polymer 1 1 99  ? ? ? 
PRD_000362 H39 H39 H 0 1 N N N 6.113  -0.959  13.158 0.671   -1.830 1.925  LOV 5 HA   polymer 1 1 100 ? ? ? 
PRD_000362 H40 H40 H 0 1 N N N 6.314  -1.313  15.423 2.671   -3.292 1.837  LOV 5 HS1  polymer 1 1 101 ? ? ? 
PRD_000362 H41 H41 H 0 1 N N N 4.794  1.680   13.399 0.766   -2.032 -0.987 LOV 5 H    polymer 1 1 102 ? ? ? 
PRD_000362 H42 H42 H 0 1 N N N 5.088  -0.194  16.980 2.249   -3.326 -1.035 LOV 5 HOS  polymer 1 1 103 ? ? ? 
PRD_000362 H43 H43 H 0 1 N N N 3.419  -1.135  15.508 2.780   -1.107 -0.289 LOV 5 HT1  polymer 1 1 104 ? ? ? 
PRD_000362 H44 H44 H 0 1 N N N 4.126  -1.939  14.066 2.846   -0.807 1.464  LOV 5 HT2  polymer 1 1 105 ? ? ? 
PRD_000362 H45 H45 H 0 1 N N N 4.695  -2.587  16.984 4.848   -2.339 1.584  LOV 5 H1   polymer 1 1 106 ? ? ? 
PRD_000362 H46 H46 H 0 1 N N N 2.742  -3.504  14.958 4.388   -3.640 -0.464 LOV 5 HB   polymer 1 1 107 ? ? ? 
PRD_000362 H47 H47 H 0 0 N N N 2.502  -5.783  15.863 5.090   -1.064 -1.942 LOV 5 HG11 polymer 1 1 108 ? ? ? 
PRD_000362 H48 H48 H 0 0 N N N 4.078  -5.572  15.029 4.670   -2.629 -2.679 LOV 5 HG12 polymer 1 1 109 ? ? ? 
PRD_000362 H49 H49 H 0 0 N N N 4.004  -5.567  16.823 3.443   -1.716 -1.769 LOV 5 HG13 polymer 1 1 110 ? ? ? 
PRD_000362 H50 H50 H 0 0 N N N 1.440  -4.082  16.969 6.729   -3.438 0.359  LOV 5 HG21 polymer 1 1 111 ? ? ? 
PRD_000362 H51 H51 H 0 0 N N N 2.857  -3.673  17.995 6.668   -3.596 -1.413 LOV 5 HG22 polymer 1 1 112 ? ? ? 
PRD_000362 H52 H52 H 0 0 N N N 2.056  -2.395  17.018 6.957   -2.004 -0.671 LOV 5 HG23 polymer 1 1 113 ? ? ? 
PRD_000362 H53 H53 H 0 1 N N N 6.104  -4.224  17.451 7.135   -1.330 1.013  ILE 6 H    polymer 1 1 114 ? ? ? 
PRD_000362 H54 H54 H 0 1 N N N 7.428  -5.624  15.234 6.906   1.405  -0.043 ILE 6 HA   polymer 1 1 115 ? ? ? 
PRD_000362 H55 H55 H 0 1 N N N 9.085  -3.707  16.003 8.188   2.283  1.950  ILE 6 HB   polymer 1 1 116 ? ? ? 
PRD_000362 H56 H56 H 0 0 N N N 10.642 -5.010  14.947 8.017   0.857  4.041  ILE 6 HG12 polymer 1 1 117 ? ? ? 
PRD_000362 H57 H57 H 0 0 N N N 10.624 -6.196  16.297 7.509   -0.497 3.002  ILE 6 HG13 polymer 1 1 118 ? ? ? 
PRD_000362 H58 H58 H 0 0 N N N 10.663 -4.514  17.787 5.500   1.012  2.632  ILE 6 HG21 polymer 1 1 119 ? ? ? 
PRD_000362 H59 H59 H 0 0 N N N 9.031  -4.299  18.506 6.221   2.449  3.393  ILE 6 HG22 polymer 1 1 120 ? ? ? 
PRD_000362 H60 H60 H 0 0 N N N 9.622  -5.945  18.094 5.696   2.512  1.694  ILE 6 HG23 polymer 1 1 121 ? ? ? 
PRD_000362 H61 H61 H 0 0 N N N 10.122 -7.294  14.129 9.603   -0.470 1.804  ILE 6 HD11 polymer 1 1 122 ? ? ? 
PRD_000362 H62 H62 H 0 0 N N N 8.706  -7.378  15.231 10.085  1.067  2.560  ILE 6 HD12 polymer 1 1 123 ? ? ? 
PRD_000362 H63 H63 H 0 0 N N N 8.725  -6.193  13.882 10.003  -0.419 3.537  ILE 6 HD13 polymer 1 1 124 ? ? ? 
PRD_000362 H64 H64 H 0 1 N N N 7.249  -7.819  15.689 9.377   2.377  0.006  VAL 7 H    polymer 1 1 125 ? ? ? 
PRD_000362 H65 H65 H 0 1 N N N 7.151  -8.329  18.637 11.385  0.257  -0.019 VAL 7 HA   polymer 1 1 126 ? ? ? 
PRD_000362 H66 H66 H 0 1 N N N 5.477  -10.116 18.309 12.112  0.756  -2.337 VAL 7 HB   polymer 1 1 127 ? ? ? 
PRD_000362 H67 H67 H 0 0 N N N 3.542  -8.589  18.491 10.214  -0.334 -3.503 VAL 7 HG11 polymer 1 1 128 ? ? ? 
PRD_000362 H68 H68 H 0 0 N N N 4.937  -8.120  19.519 10.523  -1.104 -1.929 VAL 7 HG12 polymer 1 1 129 ? ? ? 
PRD_000362 H69 H69 H 0 0 N N N 4.603  -7.226  17.998 9.157   0.022  -2.115 VAL 7 HG13 polymer 1 1 130 ? ? ? 
PRD_000362 H70 H70 H 0 0 N N N 3.759  -9.864  16.591 11.255  3.080  -2.443 VAL 7 HG21 polymer 1 1 131 ? ? ? 
PRD_000362 H71 H71 H 0 0 N N N 4.817  -8.705  15.717 10.641  2.110  -3.803 VAL 7 HG22 polymer 1 1 132 ? ? ? 
PRD_000362 H72 H72 H 0 0 N N N 5.339  -10.409 15.935 9.584   2.465  -2.416 VAL 7 HG23 polymer 1 1 133 ? ? ? 
PRD_000362 H73 H73 H 0 1 N Y N 8.941  -11.189 18.102 13.782  3.030  -0.140 VAL 7 HXT  polymer 1 1 134 ? ? ? 
# 
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_000362 N1  C1  SING N N 1   
PRD_000362 N1  H1  SING N N 2   
PRD_000362 N1  H2  SING N N 3   
PRD_000362 C1  C2  SING N N 4   
PRD_000362 C1  C3  SING N N 5   
PRD_000362 C1  H3  SING N N 6   
PRD_000362 C2  O1  DOUB N N 7   
PRD_000362 C3  C4  SING N N 8   
PRD_000362 C3  C5  SING N N 9   
PRD_000362 C3  H4  SING N N 10  
PRD_000362 C4  H5  SING N N 11  
PRD_000362 C4  H6  SING N N 12  
PRD_000362 C4  H7  SING N N 13  
PRD_000362 C5  H8  SING N N 14  
PRD_000362 C5  H9  SING N N 15  
PRD_000362 C5  H10 SING N N 16  
PRD_000362 N2  C6  SING N N 17  
PRD_000362 N2  H11 SING N N 18  
PRD_000362 C6  C7  SING N N 19  
PRD_000362 C6  C8  SING N N 20  
PRD_000362 C6  H12 SING N N 21  
PRD_000362 C7  O2  DOUB N N 22  
PRD_000362 C8  O3  SING N N 23  
PRD_000362 C8  H13 SING N N 24  
PRD_000362 C8  H14 SING N N 25  
PRD_000362 O3  H15 SING N N 26  
PRD_000362 N3  C9  SING N N 27  
PRD_000362 N3  H16 SING N N 28  
PRD_000362 C9  C10 SING N N 29  
PRD_000362 C9  C11 SING N N 30  
PRD_000362 C9  H17 SING N N 31  
PRD_000362 C10 O4  DOUB N N 32  
PRD_000362 C11 C12 SING N N 33  
PRD_000362 C11 H18 SING N N 34  
PRD_000362 C11 H19 SING N N 35  
PRD_000362 C12 C13 SING N N 36  
PRD_000362 C12 H20 SING N N 37  
PRD_000362 C12 H21 SING N N 38  
PRD_000362 C13 O5  DOUB N N 39  
PRD_000362 C13 N4  SING N N 40  
PRD_000362 N4  H22 SING N N 41  
PRD_000362 N4  H23 SING N N 42  
PRD_000362 N5  C14 SING N N 43  
PRD_000362 N5  H24 SING N N 44  
PRD_000362 C14 C15 SING N N 45  
PRD_000362 C14 C16 SING N N 46  
PRD_000362 C14 H25 SING N N 47  
PRD_000362 C15 O6  DOUB N N 48  
PRD_000362 C16 C17 SING N N 49  
PRD_000362 C16 H26 SING N N 50  
PRD_000362 C16 H27 SING N N 51  
PRD_000362 C17 O7  DOUB N N 52  
PRD_000362 C17 N6  SING N N 53  
PRD_000362 N6  H28 SING N N 54  
PRD_000362 N6  H29 SING N N 55  
PRD_000362 C18 C20 SING N N 56  
PRD_000362 C18 H30 SING N N 57  
PRD_000362 C18 H31 SING N N 58  
PRD_000362 C18 H32 SING N N 59  
PRD_000362 C19 C20 SING N N 60  
PRD_000362 C19 H33 SING N N 61  
PRD_000362 C19 H34 SING N N 62  
PRD_000362 C19 H35 SING N N 63  
PRD_000362 C20 C21 SING N N 64  
PRD_000362 C20 H36 SING N N 65  
PRD_000362 C21 C22 SING N N 66  
PRD_000362 C21 H37 SING N N 67  
PRD_000362 C21 H38 SING N N 68  
PRD_000362 C22 C23 SING N N 69  
PRD_000362 C22 N7  SING N N 70  
PRD_000362 C22 H39 SING N N 71  
PRD_000362 C23 O8  SING N N 72  
PRD_000362 C23 C24 SING N N 73  
PRD_000362 C23 H40 SING N N 74  
PRD_000362 N7  H41 SING N N 75  
PRD_000362 O8  H42 SING N N 76  
PRD_000362 C24 C25 SING N N 77  
PRD_000362 C24 H43 SING N N 78  
PRD_000362 C24 H44 SING N N 79  
PRD_000362 C25 C26 SING N N 80  
PRD_000362 C25 C29 SING N N 81  
PRD_000362 C25 H45 SING N N 82  
PRD_000362 C26 C27 SING N N 83  
PRD_000362 C26 C28 SING N N 84  
PRD_000362 C26 H46 SING N N 85  
PRD_000362 C27 H47 SING N N 86  
PRD_000362 C27 H48 SING N N 87  
PRD_000362 C27 H49 SING N N 88  
PRD_000362 C28 H50 SING N N 89  
PRD_000362 C28 H51 SING N N 90  
PRD_000362 C28 H52 SING N N 91  
PRD_000362 C29 O9  DOUB N N 92  
PRD_000362 N8  C30 SING N N 93  
PRD_000362 N8  H53 SING N N 94  
PRD_000362 C30 C31 SING N N 95  
PRD_000362 C30 C32 SING N N 96  
PRD_000362 C30 H54 SING N N 97  
PRD_000362 C31 O10 DOUB N N 98  
PRD_000362 C32 C33 SING N N 99  
PRD_000362 C32 C34 SING N N 100 
PRD_000362 C32 H55 SING N N 101 
PRD_000362 C33 C35 SING N N 102 
PRD_000362 C33 H56 SING N N 103 
PRD_000362 C33 H57 SING N N 104 
PRD_000362 C34 H58 SING N N 105 
PRD_000362 C34 H59 SING N N 106 
PRD_000362 C34 H60 SING N N 107 
PRD_000362 C35 H61 SING N N 108 
PRD_000362 C35 H62 SING N N 109 
PRD_000362 C35 H63 SING N N 110 
PRD_000362 N9  C36 SING N N 111 
PRD_000362 N9  H64 SING N N 112 
PRD_000362 C36 C37 SING N N 113 
PRD_000362 C36 C38 SING N N 114 
PRD_000362 C36 H65 SING N N 115 
PRD_000362 C37 O11 DOUB N N 116 
PRD_000362 C37 O12 SING N N 117 
PRD_000362 C38 C39 SING N N 118 
PRD_000362 C38 C40 SING N N 119 
PRD_000362 C38 H66 SING N N 120 
PRD_000362 C39 H67 SING N N 121 
PRD_000362 C39 H68 SING N N 122 
PRD_000362 C39 H69 SING N N 123 
PRD_000362 C40 H70 SING N N 124 
PRD_000362 C40 H71 SING N N 125 
PRD_000362 C40 H72 SING N N 126 
PRD_000362 O12 H73 SING N N 127 
PRD_000362 C15 N7  SING N N 128 
PRD_000362 C29 N8  SING N N 129 
PRD_000362 C2  N2  SING N N 130 
PRD_000362 C7  N3  SING N N 131 
PRD_000362 C10 N5  SING N N 132 
PRD_000362 C31 N9  SING N N 133 
# 
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_000362 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)CO)CCC(=O)N)CC(=O)N)CC(C)C)C(C)CC)C(C)C"                                                                                                                                                                                                                                                         
PRD_000362 InChI            InChI                1.03  "InChI=1S/C40H73N9O12/c1-11-22(10)33(39(59)48-32(21(8)9)40(60)61)49-34(54)23(19(4)5)15-28(51)25(14-18(2)3)45-36(56)26(16-30(42)53)46-35(55)24(12-13-29(41)52)44-37(57)27(17-50)47-38(58)31(43)20(6)7/h18-28,31-33,50-51H,11-17,43H2,1-10H3,(H2,41,52)(H2,42,53)(H,44,57)(H,45,56)(H,46,55)(H,47,58)(H,48,59)(H,49,54)(H,60,61)/t22-,23+,24-,25-,26+,27+,28+,31-,32+,33-/m0/s1" 
PRD_000362 InChIKey         InChI                1.03  BURQLNQHSQGPEJ-MWAYUVTLSA-N                                                                                                                                                                                                                                                                                                                                                    
PRD_000362 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O"                                                                                                                                                                                                              
PRD_000362 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CO)NC(=O)[CH](N)C(C)C)C(C)C)C(=O)N[CH](C(C)C)C(O)=O"                                                                                                                                                                                                                           
PRD_000362 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)O)C(C)C"                                                                                                                                                                                                             
PRD_000362 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)C)N)O)C(C)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_000362 "SYSTEMATIC NAME" ACDLabs              12.01 "L-valyl-L-seryl-L-glutaminyl-N~1~-[(4S,5R,7R)-7-{[(2S,3S)-1-{[(1R)-1-carboxy-2-methylpropyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}-5-hydroxy-2,8-dimethylnonan-4-yl]-L-aspartamide"                                                                                                                                 
PRD_000362 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoic acid" 
# 
