data_PRDCC_000292
# 
_chem_comp.id                                    PRD_000292 
_chem_comp.name                                  "BETA-SECRETASE INHIBITOR NVP-AMK640" 
_chem_comp.formula                               "C29 H50 N6 O10" 
_chem_comp.formula_weight                        642.741 
_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_000292 N1  N1  N 0 1 N N N 23.796 10.299 13.781 9.348   1.214  0.857  GLU 1 N    polymer 1 1 1  ? ? ? 
PRD_000292 C1  C1  C 0 1 N N S 24.751 10.396 14.891 8.243   0.628  0.086  GLU 1 CA   polymer 1 1 2  ? ? ? 
PRD_000292 C2  C2  C 0 1 N N N 25.888 9.451  14.714 6.932   0.969  0.747  GLU 1 C    polymer 1 1 3  ? ? ? 
PRD_000292 O1  O1  O 0 1 N N N 26.880 9.585  15.398 6.910   1.302  1.913  GLU 1 O    polymer 1 1 4  ? ? ? 
PRD_000292 C3  C3  C 0 1 N N N 24.061 10.228 16.264 8.408   -0.892 0.033  GLU 1 CB   polymer 1 1 5  ? ? ? 
PRD_000292 C4  C4  C 0 1 N N N 23.878 11.636 16.901 9.676   -1.241 -0.747 GLU 1 CG   polymer 1 1 6  ? ? ? 
PRD_000292 C5  C5  C 0 1 N N N 22.428 11.915 17.299 9.839   -2.739 -0.799 GLU 1 CD   polymer 1 1 7  ? ? ? 
PRD_000292 O2  O2  O 0 1 N N N 21.599 11.028 17.428 9.023   -3.453 -0.266 GLU 1 OE1  polymer 1 1 8  ? ? ? 
PRD_000292 O3  O3  O 0 1 N N N 22.117 13.205 17.509 10.889  -3.278 -1.438 GLU 1 OE2  polymer 1 1 9  ? ? ? 
PRD_000292 N2  N2  N 0 1 N N N 25.780 8.478  13.792 5.785   0.902  0.043  VAL 2 N    polymer 1 1 10 ? ? ? 
PRD_000292 C6  C6  C 0 1 N N S 27.025 7.831  13.352 4.511   1.234  0.686  VAL 2 CA   polymer 1 1 11 ? ? ? 
PRD_000292 C7  C7  C 0 1 N N N 27.080 7.927  11.859 3.388   0.532  -0.034 VAL 2 C    polymer 1 1 12 ? ? ? 
PRD_000292 O4  O4  O 0 1 N N N 26.042 7.922  11.203 3.571   0.073  -1.141 VAL 2 O    polymer 1 1 13 ? ? ? 
PRD_000292 C8  C8  C 0 1 N N N 27.155 6.351  13.781 4.288   2.746  0.627  VAL 2 CB   polymer 1 1 14 ? ? ? 
PRD_000292 C9  C9  C 0 1 N N N 27.354 6.206  15.327 5.371   3.453  1.445  VAL 2 CG1  polymer 1 1 15 ? ? ? 
PRD_000292 C10 C10 C 0 1 N N N 25.930 5.550  13.340 4.359   3.216  -0.827 VAL 2 CG2  polymer 1 1 16 ? ? ? 
PRD_000292 N3  N3  N 0 1 N N N 28.280 8.024  11.310 2.181   0.415  0.554  ASN 3 N    polymer 1 1 17 ? ? ? 
PRD_000292 C11 C11 C 0 1 N N S 28.366 8.030  9.864  1.110   -0.328 -0.115 ASN 3 CA   polymer 1 1 18 ? ? ? 
PRD_000292 C12 C12 C 0 1 N N N 29.631 7.324  9.540  -0.186  0.431  0.017  ASN 3 C    polymer 1 1 19 ? ? ? 
PRD_000292 O5  O5  O 0 1 N N N 30.623 7.946  9.211  -0.212  1.488  0.611  ASN 3 O    polymer 1 1 20 ? ? ? 
PRD_000292 C13 C13 C 0 1 N N N 28.353 9.515  9.332  0.962   -1.706 0.533  ASN 3 CB   polymer 1 1 21 ? ? ? 
PRD_000292 C14 C14 C 0 1 N N N 26.942 10.121 9.351  2.221   -2.504 0.309  ASN 3 CG   polymer 1 1 22 ? ? ? 
PRD_000292 O6  O6  O 0 1 N N N 26.112 9.768  8.527  3.103   -2.060 -0.395 ASN 3 OD1  polymer 1 1 23 ? ? ? 
PRD_000292 N4  N4  N 0 1 N N N 26.663 11.038 10.310 2.366   -3.711 0.890  ASN 3 ND2  polymer 1 1 24 ? ? ? 
PRD_000292 N5  N5  N 0 1 N N N 29.606 5.986  9.635  -1.315  -0.065 -0.526 24M 4 N    polymer 1 1 25 ? ? ? 
PRD_000292 C15 C15 C 0 1 N N S 30.869 5.275  9.509  -2.575  0.672  -0.398 24M 4 CA   polymer 1 1 26 ? ? ? 
PRD_000292 C16 C16 C 0 1 N N S 31.095 4.690  8.095  -3.685  -0.287 0.038  24M 4 C5   polymer 1 1 27 ? ? ? 
PRD_000292 O7  O7  O 0 1 N N N 30.088 3.735  7.743  -3.264  -1.007 1.198  24M 4 O7   polymer 1 1 28 ? ? ? 
PRD_000292 C17 C17 C 0 1 N N R 31.139 5.759  7.024  -4.949  0.512  0.363  24M 4 C9   polymer 1 1 29 ? ? ? 
PRD_000292 C18 C18 C 0 1 N N R 31.675 5.019  5.756  -6.062  -0.437 0.843  24M 4 C11  polymer 1 1 30 ? ? ? 
PRD_000292 C19 C19 C 0 1 N N N 30.820 5.483  4.582  -6.423  -0.002 2.279  24M 4 C13  polymer 1 1 31 ? ? ? 
PRD_000292 C20 C20 C 0 1 N N N 29.450 5.841  5.184  -5.984  1.482  2.348  24M 4 C16  polymer 1 1 32 ? ? ? 
PRD_000292 C21 C21 C 0 1 N N N 29.689 6.185  6.682  -4.672  1.489  1.524  24M 4 C19  polymer 1 1 33 ? ? ? 
PRD_000292 C22 C22 C 0 1 N N N 33.146 5.288  5.536  -7.268  -0.312 -0.052 24M 4 C    polymer 1 1 34 ? ? ? 
PRD_000292 O8  O8  O 0 1 N N N 33.608 6.391  5.778  -7.251  0.458  -0.988 24M 4 O    polymer 1 1 35 ? ? ? 
PRD_000292 C23 C23 C 0 1 N N N 30.951 4.170  10.595 -2.940  1.296  -1.746 24M 4 C36  polymer 1 1 36 ? ? ? 
PRD_000292 C24 C24 C 0 1 N N N 30.928 4.845  11.980 -1.892  2.346  -2.122 24M 4 C39  polymer 1 1 37 ? ? ? 
PRD_000292 C25 C25 C 0 1 N N N 32.286 5.539  12.234 -2.187  2.882  -3.524 24M 4 C41  polymer 1 1 38 ? ? ? 
PRD_000292 C26 C26 C 0 1 N N N 30.667 3.800  13.091 -1.941  3.498  -1.116 24M 4 C45  polymer 1 1 39 ? ? ? 
PRD_000292 N6  N6  N 0 1 N N N 33.892 4.276  5.078  -8.365  -1.057 0.188  ALA 5 N    polymer 1 1 40 ? ? ? 
PRD_000292 C27 C27 C 0 1 N N S 35.301 4.549  4.789  -9.537  -0.936 -0.683 ALA 5 CA   polymer 1 1 41 ? ? ? 
PRD_000292 C28 C28 C 0 1 N N N 35.384 5.347  3.512  -10.772 -1.344 0.079  ALA 5 C    polymer 1 1 42 ? ? ? 
PRD_000292 O9  O9  O 0 1 N N N 36.568 5.360  2.906  -10.682 -1.699 1.230  ALA 5 O    polymer 1 1 43 ? ? ? 
PRD_000292 C29 C29 C 0 1 N N N 36.064 3.239  4.636  -9.364  -1.847 -1.900 ALA 5 CB   polymer 1 1 44 ? ? ? 
PRD_000292 O10 O10 O 0 1 N Y N 34.411 5.939  3.053  -11.972 -1.313 -0.522 ALA 5 OXT  polymer 1 1 45 ? ? ? 
PRD_000292 H1  H1  H 0 1 N N N 23.046 10.944 13.928 9.297   2.221  0.853  GLU 1 H    polymer 1 1 46 ? ? ? 
PRD_000292 H2  H2  H 0 1 N Y N 24.260 10.518 12.922 9.359   0.857  1.801  GLU 1 H2   polymer 1 1 47 ? ? ? 
PRD_000292 H3  H3  H 0 1 N N N 25.170 11.413 14.875 8.254   1.030  -0.927 GLU 1 HA   polymer 1 1 48 ? ? ? 
PRD_000292 H4  H4  H 0 1 N N N 23.079 9.751  16.130 8.486   -1.285 1.047  GLU 1 HB2  polymer 1 1 49 ? ? ? 
PRD_000292 H5  H5  H 0 1 N N N 24.686 9.603  16.919 7.543   -1.334 -0.462 GLU 1 HB3  polymer 1 1 50 ? ? ? 
PRD_000292 H6  H6  H 0 1 N N N 24.509 11.701 17.799 9.598   -0.849 -1.761 GLU 1 HG2  polymer 1 1 51 ? ? ? 
PRD_000292 H7  H7  H 0 1 N N N 24.197 12.397 16.173 10.541  -0.799 -0.252 GLU 1 HG3  polymer 1 1 52 ? ? ? 
PRD_000292 H8  H8  H 0 1 N N N 21.202 13.275 17.756 10.950  -4.243 -1.444 GLU 1 HE2  polymer 1 1 53 ? ? ? 
PRD_000292 H9  H9  H 0 1 N N N 24.892 8.206  13.422 5.803   0.636  -0.889 VAL 2 H    polymer 1 1 54 ? ? ? 
PRD_000292 H10 H10 H 0 1 N N N 27.880 8.382  13.770 4.534   0.910  1.727  VAL 2 HA   polymer 1 1 55 ? ? ? 
PRD_000292 H11 H11 H 0 1 N N N 28.041 5.928  13.285 3.308   2.985  1.039  VAL 2 HB   polymer 1 1 56 ? ? ? 
PRD_000292 H12 H12 H 0 0 N N N 27.442 5.141  15.588 6.344   3.280  0.985  VAL 2 HG11 polymer 1 1 57 ? ? ? 
PRD_000292 H13 H13 H 0 0 N N N 28.270 6.734  15.630 5.167   4.524  1.470  VAL 2 HG12 polymer 1 1 58 ? ? ? 
PRD_000292 H14 H14 H 0 0 N N N 26.490 6.642  15.850 5.374   3.060  2.461  VAL 2 HG13 polymer 1 1 59 ? ? ? 
PRD_000292 H15 H15 H 0 0 N N N 26.044 4.502  13.655 3.587   2.712  -1.409 VAL 2 HG21 polymer 1 1 60 ? ? ? 
PRD_000292 H16 H16 H 0 0 N N N 25.028 5.976  13.803 4.200   4.294  -0.869 VAL 2 HG22 polymer 1 1 61 ? ? ? 
PRD_000292 H17 H17 H 0 0 N N N 25.837 5.596  12.245 5.339   2.977  -1.239 VAL 2 HG23 polymer 1 1 62 ? ? ? 
PRD_000292 H18 H18 H 0 1 N N N 29.102 8.091  11.876 2.021   0.822  1.420  ASN 3 H    polymer 1 1 63 ? ? ? 
PRD_000292 H19 H19 H 0 1 N N N 27.513 7.491  9.426  1.355   -0.447 -1.171 ASN 3 HA   polymer 1 1 64 ? ? ? 
PRD_000292 H20 H20 H 0 1 N N N 29.010 10.126 9.968  0.793   -1.587 1.604  ASN 3 HB2  polymer 1 1 65 ? ? ? 
PRD_000292 H21 H21 H 0 1 N N N 28.730 9.525  8.299  0.116   -2.228 0.088  ASN 3 HB3  polymer 1 1 66 ? ? ? 
PRD_000292 H22 H22 H 0 0 N N N 25.753 11.449 10.359 1.660   -4.067 1.453  ASN 3 HD21 polymer 1 1 67 ? ? ? 
PRD_000292 H23 H23 H 0 0 N N N 27.367 11.303 10.968 3.176   -4.225 0.746  ASN 3 HD22 polymer 1 1 68 ? ? ? 
PRD_000292 H24 H24 H 0 1 N N N 28.749 5.494  9.787  -1.294  -0.911 -1.001 24M 4 H    polymer 1 1 69 ? ? ? 
PRD_000292 H25 H25 H 0 1 N N N 31.687 5.984  9.704  -2.461  1.459  0.348  24M 4 HA   polymer 1 1 70 ? ? ? 
PRD_000292 H26 H26 H 0 1 N N N 32.072 4.185  8.103  -3.896  -0.988 -0.769 24M 4 H5   polymer 1 1 71 ? ? ? 
PRD_000292 H27 H27 H 0 1 N N N 30.260 3.399  6.871  -3.059  -0.445 1.957  24M 4 HO7  polymer 1 1 72 ? ? ? 
PRD_000292 H28 H28 H 0 1 N N N 31.771 6.615  7.301  -5.281  1.061  -0.517 24M 4 H9   polymer 1 1 73 ? ? ? 
PRD_000292 H29 H29 H 0 1 N N N 31.526 3.938  5.898  -5.701  -1.465 0.844  24M 4 H11  polymer 1 1 74 ? ? ? 
PRD_000292 H30 H30 H 0 0 N N N 31.271 6.365  4.103  -7.496  -0.091 2.446  24M 4 H131 polymer 1 1 75 ? ? ? 
PRD_000292 H31 H31 H 0 0 N N N 30.715 4.677  3.841  -5.872  -0.597 3.007  24M 4 H132 polymer 1 1 76 ? ? ? 
PRD_000292 H32 H32 H 0 0 N N N 29.022 6.709  4.660  -6.732  2.128  1.889  24M 4 H161 polymer 1 1 77 ? ? ? 
PRD_000292 H33 H33 H 0 0 N N N 28.764 4.986  5.097  -5.794  1.781  3.379  24M 4 H162 polymer 1 1 78 ? ? ? 
PRD_000292 H34 H34 H 0 0 N N N 28.976 5.635  7.313  -3.839  1.135  2.131  24M 4 H191 polymer 1 1 79 ? ? ? 
PRD_000292 H35 H35 H 0 0 N N N 29.565 7.266  6.845  -4.468  2.489  1.141  24M 4 H192 polymer 1 1 80 ? ? ? 
PRD_000292 H36 H36 H 0 0 N N N 30.091 3.490  10.499 -2.967  0.520  -2.510 24M 4 H361 polymer 1 1 81 ? ? ? 
PRD_000292 H37 H37 H 0 0 N N N 31.884 3.600  10.475 -3.919  1.770  -1.674 24M 4 H362 polymer 1 1 82 ? ? ? 
PRD_000292 H38 H38 H 0 1 N N N 30.128 5.600  12.001 -0.901  1.893  -2.107 24M 4 H39  polymer 1 1 83 ? ? ? 
PRD_000292 H39 H39 H 0 0 N N N 32.272 6.022  13.222 -3.178  3.335  -3.539 24M 4 H411 polymer 1 1 84 ? ? ? 
PRD_000292 H40 H40 H 0 0 N N N 33.092 4.791  12.203 -1.441  3.630  -3.792 24M 4 H412 polymer 1 1 85 ? ? ? 
PRD_000292 H41 H41 H 0 0 N N N 32.461 6.298  11.457 -2.152  2.061  -4.241 24M 4 H413 polymer 1 1 86 ? ? ? 
PRD_000292 H42 H42 H 0 0 N N N 30.654 4.301  14.070 -1.731  3.117  -0.117 24M 4 H451 polymer 1 1 87 ? ? ? 
PRD_000292 H43 H43 H 0 0 N N N 29.696 3.313  12.916 -1.195  4.246  -1.384 24M 4 H452 polymer 1 1 88 ? ? ? 
PRD_000292 H44 H44 H 0 0 N N N 31.465 3.043  13.077 -2.932  3.952  -1.131 24M 4 H453 polymer 1 1 89 ? ? ? 
PRD_000292 H45 H45 H 0 1 N N N 33.501 3.366  4.938  -8.378  -1.674 0.937  ALA 5 H    polymer 1 1 90 ? ? ? 
PRD_000292 H46 H46 H 0 1 N N N 35.746 5.130  5.610  -9.639  0.097  -1.013 ALA 5 HA   polymer 1 1 91 ? ? ? 
PRD_000292 H47 H47 H 0 1 N N N 37.121 3.453  4.419  -9.263  -2.881 -1.569 ALA 5 HB1  polymer 1 1 92 ? ? ? 
PRD_000292 H48 H48 H 0 1 N N N 35.991 2.661  5.569  -10.237 -1.757 -2.547 ALA 5 HB2  polymer 1 1 93 ? ? ? 
PRD_000292 H49 H49 H 0 1 N N N 35.631 2.657  3.809  -8.471  -1.552 -2.450 ALA 5 HB3  polymer 1 1 94 ? ? ? 
PRD_000292 H50 H50 H 0 1 N Y N 34.656 6.372  2.244  -12.735 -1.583 0.006  ALA 5 HXT  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_000292 N1  C1  SING N N 1  
PRD_000292 N1  H1  SING N N 2  
PRD_000292 N1  H2  SING N N 3  
PRD_000292 C1  C2  SING N N 4  
PRD_000292 C1  C3  SING N N 5  
PRD_000292 C1  H3  SING N N 6  
PRD_000292 C2  O1  DOUB N N 7  
PRD_000292 C3  C4  SING N N 8  
PRD_000292 C3  H4  SING N N 9  
PRD_000292 C3  H5  SING N N 10 
PRD_000292 C4  C5  SING N N 11 
PRD_000292 C4  H6  SING N N 12 
PRD_000292 C4  H7  SING N N 13 
PRD_000292 C5  O2  DOUB N N 14 
PRD_000292 C5  O3  SING N N 15 
PRD_000292 O3  H8  SING N N 16 
PRD_000292 N2  C6  SING N N 17 
PRD_000292 N2  H9  SING N N 18 
PRD_000292 C6  C7  SING N N 19 
PRD_000292 C6  C8  SING N N 20 
PRD_000292 C6  H10 SING N N 21 
PRD_000292 C7  O4  DOUB N N 22 
PRD_000292 C8  C9  SING N N 23 
PRD_000292 C8  C10 SING N N 24 
PRD_000292 C8  H11 SING N N 25 
PRD_000292 C9  H12 SING N N 26 
PRD_000292 C9  H13 SING N N 27 
PRD_000292 C9  H14 SING N N 28 
PRD_000292 C10 H15 SING N N 29 
PRD_000292 C10 H16 SING N N 30 
PRD_000292 C10 H17 SING N N 31 
PRD_000292 N3  C11 SING N N 32 
PRD_000292 N3  H18 SING N N 33 
PRD_000292 C11 C12 SING N N 34 
PRD_000292 C11 C13 SING N N 35 
PRD_000292 C11 H19 SING N N 36 
PRD_000292 C12 O5  DOUB N N 37 
PRD_000292 C13 C14 SING N N 38 
PRD_000292 C13 H20 SING N N 39 
PRD_000292 C13 H21 SING N N 40 
PRD_000292 C14 O6  DOUB N N 41 
PRD_000292 C14 N4  SING N N 42 
PRD_000292 N4  H22 SING N N 43 
PRD_000292 N4  H23 SING N N 44 
PRD_000292 N5  C15 SING N N 45 
PRD_000292 N5  H24 SING N N 46 
PRD_000292 C15 C16 SING N N 47 
PRD_000292 C15 C23 SING N N 48 
PRD_000292 C15 H25 SING N N 49 
PRD_000292 C16 O7  SING N N 50 
PRD_000292 C16 C17 SING N N 51 
PRD_000292 C16 H26 SING N N 52 
PRD_000292 O7  H27 SING N N 53 
PRD_000292 C17 C18 SING N N 54 
PRD_000292 C17 C21 SING N N 55 
PRD_000292 C17 H28 SING N N 56 
PRD_000292 C18 C19 SING N N 57 
PRD_000292 C18 C22 SING N N 58 
PRD_000292 C18 H29 SING N N 59 
PRD_000292 C19 C20 SING N N 60 
PRD_000292 C19 H30 SING N N 61 
PRD_000292 C19 H31 SING N N 62 
PRD_000292 C20 C21 SING N N 63 
PRD_000292 C20 H32 SING N N 64 
PRD_000292 C20 H33 SING N N 65 
PRD_000292 C21 H34 SING N N 66 
PRD_000292 C21 H35 SING N N 67 
PRD_000292 C22 O8  DOUB N N 68 
PRD_000292 C23 C24 SING N N 69 
PRD_000292 C23 H36 SING N N 70 
PRD_000292 C23 H37 SING N N 71 
PRD_000292 C24 C25 SING N N 72 
PRD_000292 C24 C26 SING N N 73 
PRD_000292 C24 H38 SING N N 74 
PRD_000292 C25 H39 SING N N 75 
PRD_000292 C25 H40 SING N N 76 
PRD_000292 C25 H41 SING N N 77 
PRD_000292 C26 H42 SING N N 78 
PRD_000292 C26 H43 SING N N 79 
PRD_000292 C26 H44 SING N N 80 
PRD_000292 N6  C27 SING N N 81 
PRD_000292 N6  H45 SING N N 82 
PRD_000292 C27 C28 SING N N 83 
PRD_000292 C27 C29 SING N N 84 
PRD_000292 C27 H46 SING N N 85 
PRD_000292 C28 O9  DOUB N N 86 
PRD_000292 C28 O10 SING N N 87 
PRD_000292 C29 H47 SING N N 88 
PRD_000292 C29 H48 SING N N 89 
PRD_000292 C29 H49 SING N N 90 
PRD_000292 O10 H50 SING N N 91 
PRD_000292 C12 N5  SING N N 92 
PRD_000292 C22 N6  SING N N 93 
PRD_000292 C2  N2  SING N N 94 
PRD_000292 C7  N3  SING N N 95 
# 
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_000292 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)C)C1CCCC1C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)CC(=O)N)CC(C)C"                                                                                                                                                                                                            
PRD_000292 InChI            InChI                1.03  "InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17-,18-,19-,20+,23-,24-/m1/s1" 
PRD_000292 InChIKey         InChI                1.03  WQVHGVDOXBCVGL-FBGOINHJSA-N                                                                                                                                                                                                                                                                       
PRD_000292 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O"                                                                                                                                                                       
PRD_000292 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)C(C)C)[CH](O)[CH]1CCC[CH]1C(=O)N[CH](C)C(O)=O"                                                                                                                                                                                    
PRD_000292 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)O)NC(=O)[C@@H]1CCC[C@H]1[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O"                                                                                                                                                                         
PRD_000292 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(C1CCCC1C(=O)NC(C)C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N"                                                                                                                                                                                                            
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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_000292 "SYSTEMATIC NAME" ACDLabs              12.01 "L-alpha-glutamyl-L-valyl-N~1~-{(1R,2R)-1-[(1S,2R)-2-{[(1R)-1-carboxyethyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-aspartamide"                                                                                                                                                  
PRD_000292 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(1S,2S)-4-methyl-1-oxidanyl-1-[(1R,2R)-2-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
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