data_PRDCC_000291
# 
_chem_comp.id                                    PRD_000291 
_chem_comp.name                                  "BETA-SECRETASE INHIBITOR NVP-AUR200" 
_chem_comp.formula                               "C34 H61 N5 O7 S" 
_chem_comp.formula_weight                        683.942 
_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_000291 C1  C1  C 0 1 N N N 24.868 7.561  20.392 8.260   -2.450 0.964  ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_000291 O1  O1  O 0 1 N N N 24.439 7.698  19.255 7.930   -2.841 2.063  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_000291 C2  C2  C 0 1 N N N 23.910 7.390  21.540 9.522   -2.970 0.326  ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_000291 N1  N1  N 0 1 N N N 26.179 7.551  20.708 7.494   -1.554 0.309  LEU 2 N    polymer 1 1 4   ? ? ? 
PRD_000291 C3  C3  C 0 1 N N S 27.179 7.697  19.676 6.264   -1.053 0.927  LEU 2 CA   polymer 1 1 5   ? ? ? 
PRD_000291 C4  C4  C 0 1 N N N 27.131 6.528  18.703 5.312   -0.596 -0.149 LEU 2 C    polymer 1 1 6   ? ? ? 
PRD_000291 O2  O2  O 0 1 N N N 26.780 5.427  19.108 5.631   -0.680 -1.316 LEU 2 O    polymer 1 1 7   ? ? ? 
PRD_000291 C5  C5  C 0 1 N N N 28.519 7.805  20.442 6.597   0.124  1.846  LEU 2 CB   polymer 1 1 8   ? ? ? 
PRD_000291 C6  C6  C 0 1 N N N 29.641 8.416  19.593 7.462   -0.367 3.009  LEU 2 CG   polymer 1 1 9   ? ? ? 
PRD_000291 C7  C7  C 0 1 N N N 29.214 9.883  19.313 7.899   0.828  3.859  LEU 2 CD1  polymer 1 1 10  ? ? ? 
PRD_000291 C8  C8  C 0 1 N N N 30.831 8.562  20.591 6.654   -1.338 3.871  LEU 2 CD2  polymer 1 1 11  ? ? ? 
PRD_000291 N2  N2  N 0 1 N N N 27.478 6.779  17.418 4.108   -0.093 0.186  MET 3 N    polymer 1 1 12  ? ? ? 
PRD_000291 C9  C9  C 0 1 N N S 27.415 5.700  16.422 3.183   0.351  -0.860 MET 3 CA   polymer 1 1 13  ? ? ? 
PRD_000291 C10 C10 C 0 1 N N N 28.467 6.032  15.395 2.243   1.384  -0.293 MET 3 C    polymer 1 1 14  ? ? ? 
PRD_000291 O3  O3  O 0 1 N N N 28.155 6.481  14.298 2.336   1.717  0.869  MET 3 O    polymer 1 1 15  ? ? ? 
PRD_000291 C11 C11 C 0 1 N N N 25.991 5.622  15.764 2.378   -0.845 -1.370 MET 3 CB   polymer 1 1 16  ? ? ? 
PRD_000291 C12 C12 C 0 1 N N N 24.960 4.915  16.686 3.319   -1.837 -2.057 MET 3 CG   polymer 1 1 17  ? ? ? 
PRD_000291 S1  S1  S 0 1 N N N 23.381 4.681  15.770 2.364   -3.256 -2.663 MET 3 SD   polymer 1 1 18  ? ? ? 
PRD_000291 C13 C13 C 0 1 N N N 22.719 6.332  16.046 3.631   -4.302 -3.432 MET 3 CE   polymer 1 1 19  ? ? ? 
PRD_000291 N3  N3  N 0 1 N N N 29.739 5.798  15.780 1.298   1.939  -1.079 24O 4 N    polymer 1 1 20  ? ? ? 
PRD_000291 C14 C14 C 0 1 N N S 30.837 6.123  14.872 0.384   2.943  -0.528 24O 4 CA   polymer 1 1 21  ? ? ? 
PRD_000291 C15 C15 C 0 1 N N S 31.501 4.884  14.264 -1.016  2.728  -1.105 24O 4 C43  polymer 1 1 22  ? ? ? 
PRD_000291 O4  O4  O 0 1 N N N 32.067 4.032  15.303 -0.965  2.829  -2.530 24O 4 O45  polymer 1 1 23  ? ? ? 
PRD_000291 C16 C16 C 0 1 N N R 30.520 4.081  13.383 -1.524  1.340  -0.710 24O 4 C47  polymer 1 1 24  ? ? ? 
PRD_000291 C17 C17 C 0 1 N N R 31.384 3.200  12.447 -2.956  1.129  -1.237 24O 4 C49  polymer 1 1 25  ? ? ? 
PRD_000291 C18 C18 C 0 1 N N N 30.587 1.889  12.259 -2.883  -0.079 -2.194 24O 4 C51  polymer 1 1 26  ? ? ? 
PRD_000291 C19 C19 C 0 1 N N N 29.521 1.949  13.330 -1.652  -0.853 -1.734 24O 4 C54  polymer 1 1 27  ? ? ? 
PRD_000291 C20 C20 C 0 1 N N N 29.583 3.162  14.203 -0.660  0.249  -1.376 24O 4 C55  polymer 1 1 28  ? ? ? 
PRD_000291 O5  O5  O 0 1 N N N 28.674 1.078  13.467 -1.499  -2.049 -1.669 24O 4 O58  polymer 1 1 29  ? ? ? 
PRD_000291 C21 C21 C 0 1 N N N 31.458 3.883  11.078 -3.891  0.830  -0.094 24O 4 C    polymer 1 1 30  ? ? ? 
PRD_000291 O6  O6  O 0 1 N N N 30.538 4.603  10.735 -3.466  0.786  1.042  24O 4 O    polymer 1 1 31  ? ? ? 
PRD_000291 C22 C22 C 0 1 N N N 31.886 6.952  15.639 0.880   4.342  -0.899 24O 4 C92  polymer 1 1 32  ? ? ? 
PRD_000291 C23 C23 C 0 1 N N N 31.272 8.325  16.021 2.226   4.603  -0.219 24O 4 C95  polymer 1 1 33  ? ? ? 
PRD_000291 C24 C24 C 0 1 N N N 32.265 9.092  16.913 2.781   5.949  -0.688 24O 4 C97  polymer 1 1 34  ? ? ? 
PRD_000291 C25 C25 C 0 1 N N N 31.039 9.147  14.731 2.033   4.631  1.298  24O 4 C98  polymer 1 1 35  ? ? ? 
PRD_000291 N4  N4  N 0 1 N N N 32.529 3.672  10.314 -5.199  0.610  -0.333 VAL 5 N    polymer 1 1 36  ? ? ? 
PRD_000291 C26 C26 C 0 1 N N S 32.576 4.289  9.038  -6.108  0.319  0.779  VAL 5 CA   polymer 1 1 37  ? ? ? 
PRD_000291 C27 C27 C 0 1 N N N 31.521 3.682  8.130  -7.291  -0.462 0.269  VAL 5 C    polymer 1 1 38  ? ? ? 
PRD_000291 O7  O7  O 0 1 N N N 31.208 2.508  8.289  -7.545  -0.473 -0.917 VAL 5 O    polymer 1 1 39  ? ? ? 
PRD_000291 C28 C28 C 0 1 N N N 34.034 4.214  8.434  -6.592  1.632  1.399  VAL 5 CB   polymer 1 1 40  ? ? ? 
PRD_000291 C29 C29 C 0 1 N N N 34.546 2.739  8.218  -5.408  2.359  2.040  VAL 5 CG1  polymer 1 1 41  ? ? ? 
PRD_000291 C30 C30 C 0 1 N N N 33.996 5.052  7.109  -7.205  2.514  0.310  VAL 5 CG2  polymer 1 1 42  ? ? ? 
PRD_000291 C31 C31 C 0 1 N N N 29.950 3.952  6.319  -9.145  -2.003 0.624  LYT 6 C1   polymer 1 1 43  ? ? ? 
PRD_000291 N5  N5  N 0 1 N N N 30.980 4.494  7.195  -8.068  -1.148 1.130  LYT 6 N    polymer 1 1 44  ? ? ? 
PRD_000291 C32 C32 C 0 1 N N N 28.519 4.216  6.863  -9.868  -2.662 1.801  LYT 6 C2   polymer 1 1 45  ? ? ? 
PRD_000291 C33 C33 C 0 1 N N N 27.971 5.521  6.256  -10.992 -3.556 1.273  LYT 6 C3   polymer 1 1 46  ? ? ? 
PRD_000291 C34 C34 C 0 1 N N N 26.540 5.764  6.773  -11.715 -4.215 2.449  LYT 6 C4   polymer 1 1 47  ? ? ? 
PRD_000291 H1  H1  H 0 1 N N N 22.877 7.415  21.163 10.001  -3.683 0.998  ACE 1 H1   polymer 1 1 48  ? ? ? 
PRD_000291 H2  H2  H 0 1 N N N 24.097 6.425  22.033 9.278   -3.464 -0.614 ACE 1 H2   polymer 1 1 49  ? ? ? 
PRD_000291 H3  H3  H 0 1 N N N 24.056 8.206  22.263 10.201  -2.139 0.134  ACE 1 H3   polymer 1 1 50  ? ? ? 
PRD_000291 H4  H4  H 0 1 N N N 26.460 7.442  21.661 7.758   -1.241 -0.570 LEU 2 H    polymer 1 1 51  ? ? ? 
PRD_000291 H5  H5  H 0 1 N N N 27.014 8.632  19.121 5.799   -1.848 1.509  LEU 2 HA   polymer 1 1 52  ? ? ? 
PRD_000291 H6  H6  H 0 1 N N N 28.366 8.436  21.330 7.141   0.882  1.283  LEU 2 HB2  polymer 1 1 53  ? ? ? 
PRD_000291 H7  H7  H 0 1 N N N 28.826 6.797  20.757 5.674   0.553  2.236  LEU 2 HB3  polymer 1 1 54  ? ? ? 
PRD_000291 H8  H8  H 0 1 N N N 29.887 7.842  18.688 8.343   -0.875 2.617  LEU 2 HG   polymer 1 1 55  ? ? ? 
PRD_000291 H9  H9  H 0 0 N N N 29.983 10.379 18.703 7.018   1.337  4.251  LEU 2 HD11 polymer 1 1 56  ? ? ? 
PRD_000291 H10 H10 H 0 0 N N N 28.257 9.889  18.771 8.515   0.479  4.687  LEU 2 HD12 polymer 1 1 57  ? ? ? 
PRD_000291 H11 H11 H 0 0 N N N 29.099 10.420 20.266 8.475   1.520  3.244  LEU 2 HD13 polymer 1 1 58  ? ? ? 
PRD_000291 H12 H12 H 0 0 N N N 31.696 8.998  20.070 5.773   -0.830 4.263  LEU 2 HD21 polymer 1 1 59  ? ? ? 
PRD_000291 H13 H13 H 0 0 N N N 30.534 9.219  21.422 6.343   -2.189 3.266  LEU 2 HD22 polymer 1 1 60  ? ? ? 
PRD_000291 H14 H14 H 0 0 N N N 31.102 7.572  20.986 7.271   -1.688 4.700  LEU 2 HD23 polymer 1 1 61  ? ? ? 
PRD_000291 H15 H15 H 0 1 N N N 27.776 7.695  17.148 3.853   -0.025 1.120  MET 3 H    polymer 1 1 62  ? ? ? 
PRD_000291 H16 H16 H 0 1 N N N 27.645 4.732  16.892 3.748   0.787  -1.683 MET 3 HA   polymer 1 1 63  ? ? ? 
PRD_000291 H17 H17 H 0 1 N N N 25.640 6.643  15.557 1.883   -1.335 -0.532 MET 3 HB2  polymer 1 1 64  ? ? ? 
PRD_000291 H18 H18 H 0 1 N N N 26.066 5.061  14.821 1.629   -0.502 -2.084 MET 3 HB3  polymer 1 1 65  ? ? ? 
PRD_000291 H19 H19 H 0 1 N N N 25.354 3.935  16.994 3.813   -1.348 -2.896 MET 3 HG2  polymer 1 1 66  ? ? ? 
PRD_000291 H20 H20 H 0 1 N N N 24.779 5.534  17.577 4.068   -2.181 -1.344 MET 3 HG3  polymer 1 1 67  ? ? ? 
PRD_000291 H21 H21 H 0 1 N N N 21.735 6.418  15.563 4.372   -4.584 -2.684 MET 3 HE1  polymer 1 1 68  ? ? ? 
PRD_000291 H22 H22 H 0 1 N N N 22.614 6.509  17.127 3.164   -5.199 -3.837 MET 3 HE2  polymer 1 1 69  ? ? ? 
PRD_000291 H23 H23 H 0 1 N N N 23.404 7.078  15.618 4.118   -3.750 -4.236 MET 3 HE3  polymer 1 1 70  ? ? ? 
PRD_000291 H24 H24 H 0 1 N N N 29.929 5.405  16.680 1.223   1.673  -2.009 24O 4 H    polymer 1 1 71  ? ? ? 
PRD_000291 H25 H25 H 0 1 N N N 30.450 6.742  14.049 0.349   2.846  0.557  24O 4 HA   polymer 1 1 72  ? ? ? 
PRD_000291 H26 H26 H 0 1 N N N 32.318 5.231  13.614 -1.692  3.488  -0.711 24O 4 H43  polymer 1 1 73  ? ? ? 
PRD_000291 H27 H27 H 0 1 N N N 32.473 3.272  14.903 -0.382  2.182  -2.949 24O 4 H45  polymer 1 1 74  ? ? ? 
PRD_000291 H28 H28 H 0 1 N N N 29.917 4.775  12.779 -1.503  1.228  0.374  24O 4 H47  polymer 1 1 75  ? ? ? 
PRD_000291 H29 H29 H 0 1 N N N 32.383 3.014  12.869 -3.292  2.015  -1.775 24O 4 H49  polymer 1 1 76  ? ? ? 
PRD_000291 H30 H30 H 0 0 N N N 30.133 1.848  11.258 -3.777  -0.695 -2.099 24O 4 H511 polymer 1 1 77  ? ? ? 
PRD_000291 H31 H31 H 0 0 N N N 31.237 1.013  12.403 -2.759  0.257  -3.223 24O 4 H512 polymer 1 1 78  ? ? ? 
PRD_000291 H32 H32 H 0 0 N N N 30.011 2.927  15.188 -0.181  0.638  -2.274 24O 4 H551 polymer 1 1 79  ? ? ? 
PRD_000291 H33 H33 H 0 0 N N N 28.589 3.615  14.334 0.088   -0.125 -0.676 24O 4 H552 polymer 1 1 80  ? ? ? 
PRD_000291 H34 H34 H 0 0 N N N 32.183 6.415  16.552 1.000   4.410  -1.980 24O 4 H921 polymer 1 1 81  ? ? ? 
PRD_000291 H35 H35 H 0 0 N N N 32.769 7.108  15.002 0.155   5.084  -0.567 24O 4 H922 polymer 1 1 82  ? ? ? 
PRD_000291 H36 H36 H 0 1 N N N 30.320 8.177  16.552 2.926   3.810  -0.482 24O 4 H95  polymer 1 1 83  ? ? ? 
PRD_000291 H37 H37 H 0 0 N N N 31.835 10.067 17.187 2.081   6.742  -0.425 24O 4 H971 polymer 1 1 84  ? ? ? 
PRD_000291 H38 H38 H 0 0 N N N 32.464 8.510  17.825 3.740   6.135  -0.204 24O 4 H972 polymer 1 1 85  ? ? ? 
PRD_000291 H39 H39 H 0 0 N N N 33.206 9.248  16.365 2.918   5.929  -1.769 24O 4 H973 polymer 1 1 86  ? ? ? 
PRD_000291 H40 H40 H 0 0 N N N 30.604 10.123 14.991 1.334   5.424  1.561  24O 4 H981 polymer 1 1 87  ? ? ? 
PRD_000291 H41 H41 H 0 0 N N N 31.999 9.300  14.215 1.638   3.672  1.632  24O 4 H982 polymer 1 1 88  ? ? ? 
PRD_000291 H42 H42 H 0 0 N N N 30.349 8.603  14.069 2.992   4.817  1.783  24O 4 H983 polymer 1 1 89  ? ? ? 
PRD_000291 H43 H43 H 0 1 N N N 33.280 3.094  10.632 -5.538  0.645  -1.240 VAL 5 H    polymer 1 1 90  ? ? ? 
PRD_000291 H44 H44 H 0 1 N N N 32.336 5.356  9.154  -5.583  -0.268 1.533  VAL 5 HA   polymer 1 1 91  ? ? ? 
PRD_000291 H45 H45 H 0 1 N N N 34.719 4.713  9.135  -7.343  1.419  2.160  VAL 5 HB   polymer 1 1 92  ? ? ? 
PRD_000291 H46 H46 H 0 0 N N N 35.562 2.761  7.797  -4.717  2.685  1.262  VAL 5 HG11 polymer 1 1 93  ? ? ? 
PRD_000291 H47 H47 H 0 0 N N N 34.560 2.211  9.183  -5.771  3.228  2.590  VAL 5 HG12 polymer 1 1 94  ? ? ? 
PRD_000291 H48 H48 H 0 0 N N N 33.873 2.215  7.523  -4.894  1.685  2.724  VAL 5 HG13 polymer 1 1 95  ? ? ? 
PRD_000291 H49 H49 H 0 0 N N N 34.990 5.038  6.637  -8.048  1.996  -0.146 VAL 5 HG21 polymer 1 1 96  ? ? ? 
PRD_000291 H50 H50 H 0 0 N N N 33.257 4.616  6.420  -7.549  3.450  0.752  VAL 5 HG22 polymer 1 1 97  ? ? ? 
PRD_000291 H51 H51 H 0 0 N N N 33.714 6.090  7.340  -6.454  2.727  -0.450 VAL 5 HG23 polymer 1 1 98  ? ? ? 
PRD_000291 H52 H52 H 0 1 N N N 30.045 4.421  5.328  -9.852  -1.399 0.056  LYT 6 H11  polymer 1 1 99  ? ? ? 
PRD_000291 H53 H53 H 0 1 N N N 30.099 2.866  6.226  -8.724  -2.774 -0.021 LYT 6 H12  polymer 1 1 100 ? ? ? 
PRD_000291 H54 H54 H 0 1 N N N 31.280 5.444  7.107  -7.915  -1.075 2.085  LYT 6 HN2  polymer 1 1 101 ? ? ? 
PRD_000291 H55 H55 H 0 1 N N N 27.861 3.379  6.586  -9.161  -3.266 2.369  LYT 6 H21  polymer 1 1 102 ? ? ? 
PRD_000291 H56 H56 H 0 1 N N N 28.555 4.308  7.959  -10.289 -1.892 2.446  LYT 6 H22  polymer 1 1 103 ? ? ? 
PRD_000291 H57 H57 H 0 1 N N N 28.616 6.362  6.551  -11.699 -2.952 0.704  LYT 6 H31  polymer 1 1 104 ? ? ? 
PRD_000291 H58 H58 H 0 1 N N N 27.956 5.438  5.159  -10.571 -4.326 0.627  LYT 6 H32  polymer 1 1 105 ? ? ? 
PRD_000291 H59 H59 H 0 1 N N N 26.147 6.696  6.341  -12.516 -4.851 2.072  LYT 6 H41  polymer 1 1 106 ? ? ? 
PRD_000291 H60 H60 H 0 1 N N N 25.896 4.923  6.478  -11.008 -4.819 3.017  LYT 6 H42  polymer 1 1 107 ? ? ? 
PRD_000291 H61 H61 H 0 1 N N N 26.556 5.847  7.870  -12.136 -3.444 3.094  LYT 6 H43  polymer 1 1 108 ? ? ? 
# 
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_000291 C1  O1  DOUB N N 1   
PRD_000291 C1  C2  SING N N 2   
PRD_000291 C2  H1  SING N N 3   
PRD_000291 C2  H2  SING N N 4   
PRD_000291 C2  H3  SING N N 5   
PRD_000291 N1  C3  SING N N 6   
PRD_000291 N1  H4  SING N N 7   
PRD_000291 C3  C4  SING N N 8   
PRD_000291 C3  C5  SING N N 9   
PRD_000291 C3  H5  SING N N 10  
PRD_000291 C4  O2  DOUB N N 11  
PRD_000291 C5  C6  SING N N 12  
PRD_000291 C5  H6  SING N N 13  
PRD_000291 C5  H7  SING N N 14  
PRD_000291 C6  C7  SING N N 15  
PRD_000291 C6  C8  SING N N 16  
PRD_000291 C6  H8  SING N N 17  
PRD_000291 C7  H9  SING N N 18  
PRD_000291 C7  H10 SING N N 19  
PRD_000291 C7  H11 SING N N 20  
PRD_000291 C8  H12 SING N N 21  
PRD_000291 C8  H13 SING N N 22  
PRD_000291 C8  H14 SING N N 23  
PRD_000291 N2  C9  SING N N 24  
PRD_000291 N2  H15 SING N N 25  
PRD_000291 C9  C10 SING N N 26  
PRD_000291 C9  C11 SING N N 27  
PRD_000291 C9  H16 SING N N 28  
PRD_000291 C10 O3  DOUB N N 29  
PRD_000291 C11 C12 SING N N 30  
PRD_000291 C11 H17 SING N N 31  
PRD_000291 C11 H18 SING N N 32  
PRD_000291 C12 S1  SING N N 33  
PRD_000291 C12 H19 SING N N 34  
PRD_000291 C12 H20 SING N N 35  
PRD_000291 S1  C13 SING N N 36  
PRD_000291 C13 H21 SING N N 37  
PRD_000291 C13 H22 SING N N 38  
PRD_000291 C13 H23 SING N N 39  
PRD_000291 N3  C14 SING N N 40  
PRD_000291 N3  H24 SING N N 41  
PRD_000291 C14 C15 SING N N 42  
PRD_000291 C14 C22 SING N N 43  
PRD_000291 C14 H25 SING N N 44  
PRD_000291 C15 O4  SING N N 45  
PRD_000291 C15 C16 SING N N 46  
PRD_000291 C15 H26 SING N N 47  
PRD_000291 O4  H27 SING N N 48  
PRD_000291 C16 C17 SING N N 49  
PRD_000291 C16 C20 SING N N 50  
PRD_000291 C16 H28 SING N N 51  
PRD_000291 C17 C18 SING N N 52  
PRD_000291 C17 C21 SING N N 53  
PRD_000291 C17 H29 SING N N 54  
PRD_000291 C18 C19 SING N N 55  
PRD_000291 C18 H30 SING N N 56  
PRD_000291 C18 H31 SING N N 57  
PRD_000291 C19 C20 SING N N 58  
PRD_000291 C19 O5  DOUB N N 59  
PRD_000291 C20 H32 SING N N 60  
PRD_000291 C20 H33 SING N N 61  
PRD_000291 C21 O6  DOUB N N 62  
PRD_000291 C22 C23 SING N N 63  
PRD_000291 C22 H34 SING N N 64  
PRD_000291 C22 H35 SING N N 65  
PRD_000291 C23 C24 SING N N 66  
PRD_000291 C23 C25 SING N N 67  
PRD_000291 C23 H36 SING N N 68  
PRD_000291 C24 H37 SING N N 69  
PRD_000291 C24 H38 SING N N 70  
PRD_000291 C24 H39 SING N N 71  
PRD_000291 C25 H40 SING N N 72  
PRD_000291 C25 H41 SING N N 73  
PRD_000291 C25 H42 SING N N 74  
PRD_000291 N4  C26 SING N N 75  
PRD_000291 N4  H43 SING N N 76  
PRD_000291 C26 C27 SING N N 77  
PRD_000291 C26 C28 SING N N 78  
PRD_000291 C26 H44 SING N N 79  
PRD_000291 C27 O7  DOUB N N 80  
PRD_000291 C28 C29 SING N N 81  
PRD_000291 C28 C30 SING N N 82  
PRD_000291 C28 H45 SING N N 83  
PRD_000291 C29 H46 SING N N 84  
PRD_000291 C29 H47 SING N N 85  
PRD_000291 C29 H48 SING N N 86  
PRD_000291 C30 H49 SING N N 87  
PRD_000291 C30 H50 SING N N 88  
PRD_000291 C30 H51 SING N N 89  
PRD_000291 C31 N5  SING N N 90  
PRD_000291 C31 C32 SING N N 91  
PRD_000291 C31 H52 SING N N 92  
PRD_000291 C31 H53 SING N N 93  
PRD_000291 N5  H54 SING N N 94  
PRD_000291 C32 C33 SING N N 95  
PRD_000291 C32 H55 SING N N 96  
PRD_000291 C32 H56 SING N N 97  
PRD_000291 C33 C34 SING N N 98  
PRD_000291 C33 H57 SING N N 99  
PRD_000291 C33 H58 SING N N 100 
PRD_000291 C34 H59 SING N N 101 
PRD_000291 C34 H60 SING N N 102 
PRD_000291 C34 H61 SING N N 103 
PRD_000291 C1  N1  SING N N 104 
PRD_000291 C10 N3  SING N N 105 
PRD_000291 C21 N4  SING N N 106 
PRD_000291 C4  N2  SING N N 107 
PRD_000291 C27 N5  SING N N 108 
# 
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_000291 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NCCCC)C(C)C)C1CC(=O)CC1C(O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CCSC)CC(C)C"                                                                                                                                                                                          
PRD_000291 InChI            InChI                1.03  "InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25+,26+,27+,28+,29+,30-/m1/s1" 
PRD_000291 InChIKey         InChI                1.03  YFDLSIPCLMLOKZ-UDHROHSDSA-N                                                                                                                                                                                                                                                    
PRD_000291 SMILES_CANONICAL CACTVS               3.370 "CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C"                                                                                                                                                            
PRD_000291 SMILES           CACTVS               3.370 "CCCCNC(=O)[CH](NC(=O)[CH]1CC(=O)C[CH]1[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(C)=O)C(C)C"                                                                                                                                                                     
PRD_000291 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC(=O)C[C@H]1[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C)O"                                                                                                                                                            
PRD_000291 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCNC(=O)C(C(C)C)NC(=O)C1CC(=O)CC1C(C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(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_000291 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-leucyl-N-{(1R,2S)-1-[(1R,2S)-2-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-methioninamide"                                                                          
PRD_000291 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-1-oxidanyl-pentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxidanylidene-butan-2-yl]-4-oxidanylidene-cyclopentane-1-carboxamide" 
# 
