data_PRDCC_000892
# 
_chem_comp.id                                    PRD_000892 
_chem_comp.name                                  "METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE" 
_chem_comp.formula                               "C52 H78 N8 O12" 
_chem_comp.formula_weight                        1007.222 
_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_000892 O1  O1  O 0 1 N N N -21.839 -15.418 1.673  10.492  -3.324 1.368  BOC 1 O1   polymer 1 1 1   ? ? ? 
PRD_000892 C1  C1  C 0 1 N N N -21.875 -16.622 1.437  10.613  -3.032 0.195  BOC 1 C    polymer 1 1 2   ? ? ? 
PRD_000892 O2  O2  O 0 1 N N N -22.931 -17.124 0.660  11.403  -3.772 -0.605 BOC 1 O2   polymer 1 1 3   ? ? ? 
PRD_000892 C2  C2  C 0 1 N N N -24.105 -16.339 0.422  12.080  -4.904 0.002  BOC 1 CT   polymer 1 1 4   ? ? ? 
PRD_000892 C3  C3  C 0 1 N N N -23.757 -15.163 -0.474 11.042  -5.876 0.567  BOC 1 C1   polymer 1 1 5   ? ? ? 
PRD_000892 C4  C4  C 0 1 N N N -25.166 -17.146 -0.248 12.926  -5.619 -1.054 BOC 1 C2   polymer 1 1 6   ? ? ? 
PRD_000892 C5  C5  C 0 1 N N N -24.669 -15.845 1.740  12.986  -4.411 1.132  BOC 1 C3   polymer 1 1 7   ? ? ? 
PRD_000892 N1  N1  N 0 1 N N N -21.153 -17.503 2.377  9.951   -1.970 -0.307 VAL 2 N    polymer 1 1 8   ? ? ? 
PRD_000892 C6  C6  C 0 1 N N S -20.652 -18.739 1.815  9.087   -1.169 0.563  VAL 2 CA   polymer 1 1 9   ? ? ? 
PRD_000892 C7  C7  C 0 1 N N N -21.769 -19.797 1.712  8.034   -0.484 -0.270 VAL 2 C    polymer 1 1 10  ? ? ? 
PRD_000892 O3  O3  O 0 1 N N N -22.746 -19.691 2.442  8.311   -0.063 -1.373 VAL 2 O    polymer 1 1 11  ? ? ? 
PRD_000892 C8  C8  C 0 1 N N N -19.532 -19.378 2.650  9.927   -0.116 1.288  VAL 2 CB   polymer 1 1 12  ? ? ? 
PRD_000892 C9  C9  C 0 1 N N N -18.230 -18.628 2.448  9.046   0.648  2.277  VAL 2 CG1  polymer 1 1 13  ? ? ? 
PRD_000892 C10 C10 C 0 1 N N N -19.915 -19.331 4.142  11.065  -0.805 2.045  VAL 2 CG2  polymer 1 1 14  ? ? ? 
PRD_000892 C11 C11 C 0 1 N N N -20.506 -21.095 -0.104 6.473   -0.750 1.583  GNC 3 C1   polymer 1 1 15  ? ? ? 
PRD_000892 N2  N2  N 0 1 N N N -24.909 -19.586 -2.407 4.238   -4.169 -2.376 GNC 3 NE2  polymer 1 1 16  ? ? ? 
PRD_000892 O4  O4  O 0 1 N N N -26.474 -20.892 -1.375 2.909   -2.771 -1.280 GNC 3 OE1  polymer 1 1 17  ? ? ? 
PRD_000892 O5  O5  O 0 1 N N N -22.120 -23.986 -0.485 5.639   1.861  1.068  GNC 3 O    polymer 1 1 18  ? ? ? 
PRD_000892 C12 C12 C 0 1 N N N -24.551 -20.563 -0.122 5.123   -2.006 -1.567 GNC 3 CG   polymer 1 1 19  ? ? ? 
PRD_000892 C13 C13 C 0 1 N N N -23.608 -21.653 -0.489 4.603   -0.787 -0.803 GNC 3 CB   polymer 1 1 20  ? ? ? 
PRD_000892 C14 C14 C 0 1 N N N -25.391 -20.362 -1.324 4.010   -3.009 -1.730 GNC 3 CD   polymer 1 1 21  ? ? ? 
PRD_000892 C15 C15 C 0 1 N N N -22.076 -23.341 0.560  5.192   1.482  0.006  GNC 3 C    polymer 1 1 22  ? ? ? 
PRD_000892 C16 C16 C 0 1 N N S -22.695 -21.939 0.689  5.733   0.231  -0.637 GNC 3 CA   polymer 1 1 23  ? ? ? 
PRD_000892 N3  N3  N 0 1 N N N -21.642 -20.929 0.775  6.783   -0.338 0.211  GNC 3 N    polymer 1 1 24  ? ? ? 
PRD_000892 N4  N4  N 0 1 N N N -21.403 -23.863 1.769  4.211   2.181  -0.600 PSA 4 N    polymer 1 1 25  ? ? ? 
PRD_000892 C17 C17 C 0 1 N N S -20.774 -25.208 1.784  3.685   3.397  0.025  PSA 4 CA   polymer 1 1 26  ? ? ? 
PRD_000892 C18 C18 C 0 1 N N N -19.364 -25.141 2.366  4.567   4.588  -0.355 PSA 4 CB   polymer 1 1 27  ? ? ? 
PRD_000892 C19 C19 C 0 1 Y N N -18.532 -24.087 1.578  5.943   4.402  0.231  PSA 4 CG   polymer 1 1 28  ? ? ? 
PRD_000892 C20 C20 C 0 1 Y N N -18.501 -24.087 0.078  6.919   3.744  -0.493 PSA 4 CD1  polymer 1 1 29  ? ? ? 
PRD_000892 C21 C21 C 0 1 Y N N -17.741 -23.043 2.328  6.230   4.894  1.490  PSA 4 CD2  polymer 1 1 30  ? ? ? 
PRD_000892 C22 C22 C 0 1 Y N N -17.696 -23.067 -0.682 8.181   3.573  0.045  PSA 4 CE1  polymer 1 1 31  ? ? ? 
PRD_000892 C23 C23 C 0 1 Y N N -16.922 -22.027 1.565  7.492   4.723  2.028  PSA 4 CE2  polymer 1 1 32  ? ? ? 
PRD_000892 C24 C24 C 0 1 Y N N -16.902 -22.033 0.067  8.467   4.061  1.306  PSA 4 CZ   polymer 1 1 33  ? ? ? 
PRD_000892 C25 C25 C 0 1 N N S -21.693 -26.112 2.614  2.256   3.644  -0.463 PSA 4 CH   polymer 1 1 34  ? ? ? 
PRD_000892 O6  O6  O 0 1 N N N -21.630 -26.002 3.988  2.259   3.801  -1.884 PSA 4 OH   polymer 1 1 35  ? ? ? 
PRD_000892 C26 C26 C 0 1 N N N -23.022 -26.588 1.968  1.374   2.453  -0.083 PSA 4 CM   polymer 1 1 36  ? ? ? 
PRD_000892 C27 C27 C 0 1 N N N -22.684 -27.687 0.948  -0.056  2.749  -0.454 PSA 4 C    polymer 1 1 37  ? ? ? 
PRD_000892 O7  O7  O 0 1 N N N -22.497 -27.429 -0.233 -0.342  3.807  -0.971 PSA 4 O    polymer 1 1 38  ? ? ? 
PRD_000892 N5  N5  N 0 1 N N N -22.563 -29.072 1.419  -1.018  1.836  -0.211 LEU 5 N    polymer 1 1 39  ? ? ? 
PRD_000892 C28 C28 C 0 1 N N S -22.225 -30.164 0.479  -2.408  2.123  -0.571 LEU 5 CA   polymer 1 1 40  ? ? ? 
PRD_000892 C29 C29 C 0 1 N N N -23.350 -30.362 -0.550 -3.331  1.310  0.299  LEU 5 C    polymer 1 1 41  ? ? ? 
PRD_000892 O8  O8  O 0 1 N N N -24.482 -30.617 -0.161 -2.872  0.564  1.138  LEU 5 O    polymer 1 1 42  ? ? ? 
PRD_000892 C30 C30 C 0 1 N N N -21.937 -31.425 1.278  -2.640  1.760  -2.039 LEU 5 CB   polymer 1 1 43  ? ? ? 
PRD_000892 C31 C31 C 0 1 N N N -21.621 -32.612 0.350  -1.794  2.672  -2.930 LEU 5 CG   polymer 1 1 44  ? ? ? 
PRD_000892 C32 C32 C 0 1 N N N -20.228 -32.433 -0.207 -1.929  2.229  -4.388 LEU 5 CD1  polymer 1 1 45  ? ? ? 
PRD_000892 C33 C33 C 0 1 N N N -21.637 -33.876 1.228  -2.280  4.116  -2.789 LEU 5 CD2  polymer 1 1 46  ? ? ? 
PRD_000892 N6  N6  N 0 1 N N N -23.065 -30.265 -1.983 -4.666  1.412  0.146  ALA 6 N    polymer 1 1 47  ? ? ? 
PRD_000892 C34 C34 C 0 1 N N S -24.127 -30.499 -2.974 -5.563  0.621  0.992  ALA 6 CA   polymer 1 1 48  ? ? ? 
PRD_000892 C35 C35 C 0 1 N N N -24.045 -31.985 -3.275 -6.876  0.418  0.280  ALA 6 C    polymer 1 1 49  ? ? ? 
PRD_000892 O9  O9  O 0 1 N N N -22.940 -32.484 -3.457 -7.046  0.888  -0.825 ALA 6 O    polymer 1 1 50  ? ? ? 
PRD_000892 C36 C36 C 0 1 N N N -23.910 -29.760 -4.250 -5.806  1.361  2.309  ALA 6 CB   polymer 1 1 51  ? ? ? 
PRD_000892 N7  N7  N 0 1 N N N -25.229 -32.870 -3.334 -7.862  -0.285 0.872  ZAE 7 N    polymer 1 1 52  ? ? ? 
PRD_000892 C37 C37 C 0 1 N N R -24.982 -34.302 -3.617 -9.138  -0.482 0.180  ZAE 7 CA   polymer 1 1 53  ? ? ? 
PRD_000892 C38 C38 C 0 1 N N N -25.313 -35.197 -2.386 -9.384  -1.957 -0.010 ZAE 7 C    polymer 1 1 54  ? ? ? 
PRD_000892 O10 O10 O 0 1 N N N -26.474 -35.493 -2.084 -8.573  -2.764 0.394  ZAE 7 O    polymer 1 1 55  ? ? ? 
PRD_000892 C39 C39 C 0 1 N N N -25.566 -34.693 -4.964 -10.269 0.120  1.015  ZAE 7 CB   polymer 1 1 56  ? ? ? 
PRD_000892 C40 C40 C 0 1 Y N N -24.596 -34.169 -6.036 -10.089 1.614  1.102  ZAE 7 CG   polymer 1 1 57  ? ? ? 
PRD_000892 C41 C41 C 0 1 Y N N -23.703 -35.124 -6.804 -10.665 2.436  0.151  ZAE 7 CD1  polymer 1 1 58  ? ? ? 
PRD_000892 C42 C42 C 0 1 Y N N -24.498 -32.698 -6.339 -9.353  2.163  2.135  ZAE 7 CD2  polymer 1 1 59  ? ? ? 
PRD_000892 C43 C43 C 0 1 Y N N -22.739 -34.617 -7.856 -10.500 3.806  0.230  ZAE 7 CE1  polymer 1 1 60  ? ? ? 
PRD_000892 C44 C44 C 0 1 Y N N -23.535 -32.184 -7.387 -9.188  3.533  2.214  ZAE 7 CE2  polymer 1 1 61  ? ? ? 
PRD_000892 C45 C45 C 0 1 Y N N -22.655 -33.147 -8.142 -9.759  4.354  1.260  ZAE 7 CZ   polymer 1 1 62  ? ? ? 
PRD_000892 C46 C46 C 0 1 N N N -26.570 -32.364 -3.116 -7.657  -0.853 2.207  ZAE 7 C10  polymer 1 1 63  ? ? ? 
PRD_000892 C47 C47 C 0 1 N N N -26.083 -39.118 1.246  -11.485 -6.453 1.735  PDW 8 CM   polymer 1 1 64  ? ? ? 
PRD_000892 O11 O11 O 0 1 N N N -24.062 -38.805 -0.441 -10.824 -3.934 1.473  PDW 8 O    polymer 1 1 65  ? ? ? 
PRD_000892 C48 C48 C 0 1 N N N -21.907 -36.317 -1.209 -12.257 -2.361 -2.262 PDW 8 CG   polymer 1 1 66  ? ? ? 
PRD_000892 C49 C49 C 0 1 N N N -22.703 -36.772 -0.030 -12.216 -3.778 -1.631 PDW 8 CB   polymer 1 1 67  ? ? ? 
PRD_000892 C50 C50 C 0 1 N N N -22.792 -35.300 -1.879 -11.569 -1.511 -1.164 PDW 8 CD   polymer 1 1 68  ? ? ? 
PRD_000892 O12 O12 O 0 1 N Y N -25.938 -37.956 0.457  -11.362 -5.811 0.439  PDW 8 OXT  polymer 1 1 69  ? ? ? 
PRD_000892 C51 C51 C 0 1 N N N -24.805 -37.816 -0.336 -11.017 -4.514 0.431  PDW 8 C    polymer 1 1 70  ? ? ? 
PRD_000892 C52 C52 C 0 1 N N R -24.127 -36.469 -0.332 -10.870 -3.782 -0.878 PDW 8 CA   polymer 1 1 71  ? ? ? 
PRD_000892 N8  N8  N 0 1 N N N -24.157 -35.663 -1.546 -10.505 -2.379 -0.627 PDW 8 N    polymer 1 1 72  ? ? ? 
PRD_000892 H1  H1  H 0 1 N N N -24.659 -14.561 -0.656 10.397  -6.227 -0.238 BOC 1 H11  polymer 1 1 73  ? ? ? 
PRD_000892 H2  H2  H 0 1 N N N -22.994 -14.541 0.017  11.551  -6.726 1.023  BOC 1 H12  polymer 1 1 74  ? ? ? 
PRD_000892 H3  H3  H 0 1 N N N -23.365 -15.535 -1.432 10.440  -5.367 1.320  BOC 1 H13  polymer 1 1 75  ? ? ? 
PRD_000892 H4  H4  H 0 1 N N N -26.053 -16.518 -0.417 13.665  -4.927 -1.457 BOC 1 H21  polymer 1 1 76  ? ? ? 
PRD_000892 H5  H5  H 0 1 N N N -24.790 -17.517 -1.213 13.434  -6.469 -0.599 BOC 1 H22  polymer 1 1 77  ? ? ? 
PRD_000892 H6  H6  H 0 1 N N N -25.437 -17.998 0.392  12.280  -5.970 -1.859 BOC 1 H23  polymer 1 1 78  ? ? ? 
PRD_000892 H7  H7  H 0 1 N N N -25.570 -15.243 1.551  12.384  -3.902 1.884  BOC 1 H31  polymer 1 1 79  ? ? ? 
PRD_000892 H8  H8  H 0 1 N N N -24.929 -16.706 2.373  13.494  -5.261 1.587  BOC 1 H32  polymer 1 1 80  ? ? ? 
PRD_000892 H9  H9  H 0 1 N N N -23.916 -15.228 2.252  13.725  -3.719 0.729  BOC 1 H33  polymer 1 1 81  ? ? ? 
PRD_000892 H10 H10 H 0 1 N N N -21.019 -17.262 3.338  10.047  -1.737 -1.243 VAL 2 H    polymer 1 1 82  ? ? ? 
PRD_000892 H11 H11 H 0 1 N N N -20.263 -18.550 0.803  8.606   -1.817 1.295  VAL 2 HA   polymer 1 1 83  ? ? ? 
PRD_000892 H12 H12 H 0 1 N N N -19.404 -20.426 2.343  10.345  0.580  0.560  VAL 2 HB   polymer 1 1 84  ? ? ? 
PRD_000892 H13 H13 H 0 0 N N N -17.439 -19.097 3.052  8.570   -0.056 2.960  VAL 2 HG11 polymer 1 1 85  ? ? ? 
PRD_000892 H14 H14 H 0 0 N N N -17.949 -18.662 1.385  9.659   1.347  2.846  VAL 2 HG12 polymer 1 1 86  ? ? ? 
PRD_000892 H15 H15 H 0 0 N N N -18.358 -17.581 2.761  8.279   1.198  1.731  VAL 2 HG13 polymer 1 1 87  ? ? ? 
PRD_000892 H16 H16 H 0 0 N N N -19.114 -19.788 4.741  11.693  -1.350 1.340  VAL 2 HG21 polymer 1 1 88  ? ? ? 
PRD_000892 H17 H17 H 0 0 N N N -20.053 -18.285 4.452  11.664  -0.055 2.562  VAL 2 HG22 polymer 1 1 89  ? ? ? 
PRD_000892 H18 H18 H 0 0 N N N -20.852 -19.886 4.298  10.647  -1.501 2.773  VAL 2 HG23 polymer 1 1 90  ? ? ? 
PRD_000892 H19 H19 H 0 1 N N N -19.792 -20.274 0.060  6.715   0.061  2.269  GNC 3 HC1  polymer 1 1 91  ? ? ? 
PRD_000892 H20 H20 H 0 1 N N N -20.015 -22.056 0.109  5.412   -0.988 1.660  GNC 3 HC2  polymer 1 1 92  ? ? ? 
PRD_000892 H21 H21 H 0 1 N N N -20.847 -21.081 -1.150 7.062   -1.631 1.839  GNC 3 HC3  polymer 1 1 93  ? ? ? 
PRD_000892 H22 H22 H 0 0 N N N -25.468 -19.472 -3.228 3.522   -4.814 -2.481 GNC 3 HE21 polymer 1 1 94  ? ? ? 
PRD_000892 H23 H23 H 0 0 N N N -24.009 -19.153 -2.350 5.119   -4.359 -2.736 GNC 3 HE22 polymer 1 1 95  ? ? ? 
PRD_000892 H24 H24 H 0 1 N N N -25.170 -20.861 0.737  5.479   -1.695 -2.549 GNC 3 HG2  polymer 1 1 96  ? ? ? 
PRD_000892 H25 H25 H 0 1 N N N -24.001 -19.643 0.124  5.943   -2.461 -1.010 GNC 3 HG3  polymer 1 1 97  ? ? ? 
PRD_000892 H26 H26 H 0 1 N N N -24.175 -22.560 -0.744 3.783   -0.332 -1.359 GNC 3 HB2  polymer 1 1 98  ? ? ? 
PRD_000892 H27 H27 H 0 1 N N N -23.005 -21.342 -1.355 4.247   -1.098 0.179  GNC 3 HB3  polymer 1 1 99  ? ? ? 
PRD_000892 H28 H28 H 0 1 N N N -23.297 -21.913 1.610  6.149   0.476  -1.615 GNC 3 HA   polymer 1 1 100 ? ? ? 
PRD_000892 H29 H29 H 0 1 N N N -21.371 -23.298 2.594  3.854   1.878  -1.449 PSA 4 H    polymer 1 1 101 ? ? ? 
PRD_000892 H30 H30 H 0 1 N N N -20.720 -25.601 0.758  3.683   3.278  1.108  PSA 4 HA   polymer 1 1 102 ? ? ? 
PRD_000892 H31 H31 H 0 1 N N N -19.417 -24.850 3.425  4.641   4.654  -1.441 PSA 4 HB2  polymer 1 1 103 ? ? ? 
PRD_000892 H32 H32 H 0 1 N N N -18.884 -26.127 2.280  4.127   5.506  0.035  PSA 4 HB3  polymer 1 1 104 ? ? ? 
PRD_000892 H33 H33 H 0 1 N N N -19.065 -24.831 -0.465 6.696   3.363  -1.479 PSA 4 HD1  polymer 1 1 105 ? ? ? 
PRD_000892 H34 H34 H 0 1 N N N -17.760 -23.022 3.408  5.468   5.413  2.054  PSA 4 HD2  polymer 1 1 106 ? ? ? 
PRD_000892 H35 H35 H 0 1 N N N -17.689 -23.078 -1.762 8.944   3.058  -0.521 PSA 4 HE1  polymer 1 1 107 ? ? ? 
PRD_000892 H36 H36 H 0 1 N N N -16.346 -21.290 2.105  7.716   5.109  3.012  PSA 4 HE2  polymer 1 1 108 ? ? ? 
PRD_000892 H37 H37 H 0 1 N N N -16.321 -21.299 -0.472 9.453   3.927  1.727  PSA 4 HZ   polymer 1 1 109 ? ? ? 
PRD_000892 H38 H38 H 0 1 N N N -21.128 -27.048 2.496  1.865   4.549  0.001  PSA 4 HC   polymer 1 1 110 ? ? ? 
PRD_000892 H39 H39 H 0 1 N N N -22.243 -26.610 4.383  2.595   3.032  -2.364 PSA 4 HH   polymer 1 1 111 ? ? ? 
PRD_000892 H40 H40 H 0 1 N N N -23.691 -26.990 2.743  1.712   1.565  -0.618 PSA 4 HM1  polymer 1 1 112 ? ? ? 
PRD_000892 H41 H41 H 0 1 N N N -23.514 -25.745 1.460  1.443   2.279  0.991  PSA 4 HM2  polymer 1 1 113 ? ? ? 
PRD_000892 H42 H42 H 0 1 N N N -22.711 -29.280 2.386  -0.789  0.989  0.203  LEU 5 H    polymer 1 1 114 ? ? ? 
PRD_000892 H43 H43 H 0 1 N N N -21.311 -29.888 -0.067 -2.610  3.184  -0.423 LEU 5 HA   polymer 1 1 115 ? ? ? 
PRD_000892 H44 H44 H 0 1 N N N -21.074 -31.244 1.935  -2.353  0.722  -2.206 LEU 5 HB2  polymer 1 1 116 ? ? ? 
PRD_000892 H45 H45 H 0 1 N N N -22.818 -31.672 1.889  -3.694  1.890  -2.283 LEU 5 HB3  polymer 1 1 117 ? ? ? 
PRD_000892 H46 H46 H 0 1 N N N -22.366 -32.687 -0.456 -0.749  2.609  -2.626 LEU 5 HG   polymer 1 1 118 ? ? ? 
PRD_000892 H47 H47 H 0 0 N N N -19.988 -33.275 -0.873 -2.974  2.292  -4.692 LEU 5 HD11 polymer 1 1 119 ? ? ? 
PRD_000892 H48 H48 H 0 0 N N N -20.178 -31.492 -0.774 -1.327  2.879  -5.023 LEU 5 HD12 polymer 1 1 120 ? ? ? 
PRD_000892 H49 H49 H 0 0 N N N -19.504 -32.402 0.620  -1.583  1.201  -4.489 LEU 5 HD13 polymer 1 1 121 ? ? ? 
PRD_000892 H50 H50 H 0 0 N N N -21.415 -34.757 0.608  -2.184  4.432  -1.750 LEU 5 HD21 polymer 1 1 122 ? ? ? 
PRD_000892 H51 H51 H 0 0 N N N -20.877 -33.783 2.018  -1.678  4.766  -3.423 LEU 5 HD22 polymer 1 1 123 ? ? ? 
PRD_000892 H52 H52 H 0 0 N N N -22.630 -33.991 1.687  -3.325  4.179  -3.092 LEU 5 HD23 polymer 1 1 124 ? ? ? 
PRD_000892 H53 H53 H 0 1 N N N -22.141 -30.038 -2.291 -5.033  2.008  -0.525 ALA 6 H    polymer 1 1 125 ? ? ? 
PRD_000892 H54 H54 H 0 1 N N N -25.113 -30.254 -2.552 -5.108  -0.348 1.198  ALA 6 HA   polymer 1 1 126 ? ? ? 
PRD_000892 H55 H55 H 0 1 N N N -24.735 -29.977 -4.945 -6.261  2.329  2.103  ALA 6 HB1  polymer 1 1 127 ? ? ? 
PRD_000892 H56 H56 H 0 1 N N N -23.876 -28.679 -4.047 -6.474  0.772  2.938  ALA 6 HB2  polymer 1 1 128 ? ? ? 
PRD_000892 H57 H57 H 0 1 N N N -22.958 -30.078 -4.700 -4.857  1.507  2.823  ALA 6 HB3  polymer 1 1 129 ? ? ? 
PRD_000892 H58 H58 H 0 1 N Y N -23.893 -34.392 -3.741 -9.104  0.008  -0.793 ZAE 7 HA   polymer 1 1 130 ? ? ? 
PRD_000892 H59 H59 H 0 1 N N N -25.655 -35.787 -5.035 -11.227 -0.104 0.545  ZAE 7 HB2  polymer 1 1 131 ? ? ? 
PRD_000892 H60 H60 H 0 1 N N N -26.558 -34.235 -5.094 -10.248 -0.307 2.018  ZAE 7 HB3  polymer 1 1 132 ? ? ? 
PRD_000892 H61 H61 H 0 1 N N N -23.755 -36.183 -6.597 -11.244 2.007  -0.654 ZAE 7 HD1  polymer 1 1 133 ? ? ? 
PRD_000892 H62 H62 H 0 1 N N N -25.123 -32.000 -5.802 -8.907  1.521  2.880  ZAE 7 HD2  polymer 1 1 134 ? ? ? 
PRD_000892 H63 H63 H 0 1 N N N -22.114 -35.311 -8.398 -10.949 4.448  -0.513 ZAE 7 HE1  polymer 1 1 135 ? ? ? 
PRD_000892 H64 H64 H 0 1 N N N -23.478 -31.126 -7.594 -8.613  3.962  3.021  ZAE 7 HE2  polymer 1 1 136 ? ? ? 
PRD_000892 H65 H65 H 0 1 N N N -21.965 -32.779 -8.887 -9.630  5.425  1.322  ZAE 7 HZ   polymer 1 1 137 ? ? ? 
PRD_000892 H66 H66 H 0 1 N N N -26.527 -31.282 -2.924 -7.969  -0.130 2.961  ZAE 7 H11  polymer 1 1 138 ? ? ? 
PRD_000892 H67 H67 H 0 1 N N N -27.183 -32.554 -4.009 -8.248  -1.763 2.309  ZAE 7 H12  polymer 1 1 139 ? ? ? 
PRD_000892 H68 H68 H 0 1 N N N -27.017 -32.873 -2.249 -6.602  -1.088 2.344  ZAE 7 H13  polymer 1 1 140 ? ? ? 
PRD_000892 H69 H69 H 0 1 N N N -27.028 -39.066 1.806  -12.249 -5.943 2.322  PDW 8 HM1  polymer 1 1 141 ? ? ? 
PRD_000892 H70 H70 H 0 1 N N N -26.091 -40.005 0.595  -11.768 -7.497 1.599  PDW 8 HM2  polymer 1 1 142 ? ? ? 
PRD_000892 H71 H71 H 0 1 N N N -25.242 -39.189 1.952  -10.530 -6.401 2.259  PDW 8 HM3  polymer 1 1 143 ? ? ? 
PRD_000892 H72 H72 H 0 1 N N N -20.960 -35.859 -0.888 -11.690 -2.330 -3.192 PDW 8 HG2  polymer 1 1 144 ? ? ? 
PRD_000892 H73 H73 H 0 1 N N N -21.696 -37.158 -1.886 -13.285 -2.034 -2.422 PDW 8 HG3  polymer 1 1 145 ? ? ? 
PRD_000892 H74 H74 H 0 1 N N N -22.570 -37.853 0.123  -13.046 -3.915 -0.938 PDW 8 HB2  polymer 1 1 146 ? ? ? 
PRD_000892 H75 H75 H 0 1 N N N -22.384 -36.232 0.874  -12.227 -4.545 -2.405 PDW 8 HB3  polymer 1 1 147 ? ? ? 
PRD_000892 H76 H76 H 0 1 N N N -22.564 -34.291 -1.504 -11.139 -0.608 -1.597 PDW 8 HD2  polymer 1 1 148 ? ? ? 
PRD_000892 H77 H77 H 0 1 N N N -22.646 -35.328 -2.969 -12.282 -1.255 -0.380 PDW 8 HD3  polymer 1 1 149 ? ? ? 
PRD_000892 H78 H78 H 0 1 N N N -24.541 -35.878 0.498  -10.105 -4.262 -1.488 PDW 8 HA   polymer 1 1 150 ? ? ? 
# 
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_000892 O1  C1  DOUB N N 1   
PRD_000892 C1  O2  SING N N 2   
PRD_000892 O2  C2  SING N N 3   
PRD_000892 C2  C3  SING N N 4   
PRD_000892 C2  C4  SING N N 5   
PRD_000892 C2  C5  SING N N 6   
PRD_000892 C3  H1  SING N N 7   
PRD_000892 C3  H2  SING N N 8   
PRD_000892 C3  H3  SING N N 9   
PRD_000892 C4  H4  SING N N 10  
PRD_000892 C4  H5  SING N N 11  
PRD_000892 C4  H6  SING N N 12  
PRD_000892 C5  H7  SING N N 13  
PRD_000892 C5  H8  SING N N 14  
PRD_000892 C5  H9  SING N N 15  
PRD_000892 N1  C6  SING N N 16  
PRD_000892 N1  H10 SING N N 17  
PRD_000892 C6  C7  SING N N 18  
PRD_000892 C6  C8  SING N N 19  
PRD_000892 C6  H11 SING N N 20  
PRD_000892 C7  O3  DOUB N N 21  
PRD_000892 C8  C9  SING N N 22  
PRD_000892 C8  C10 SING N N 23  
PRD_000892 C8  H12 SING N N 24  
PRD_000892 C9  H13 SING N N 25  
PRD_000892 C9  H14 SING N N 26  
PRD_000892 C9  H15 SING N N 27  
PRD_000892 C10 H16 SING N N 28  
PRD_000892 C10 H17 SING N N 29  
PRD_000892 C10 H18 SING N N 30  
PRD_000892 C11 N3  SING N N 31  
PRD_000892 N2  C14 SING N N 32  
PRD_000892 O4  C14 DOUB N N 33  
PRD_000892 O5  C15 DOUB N N 34  
PRD_000892 C12 C13 SING N N 35  
PRD_000892 C12 C14 SING N N 36  
PRD_000892 C13 C16 SING N N 37  
PRD_000892 C15 C16 SING N N 38  
PRD_000892 C16 N3  SING N N 39  
PRD_000892 C11 H19 SING N N 40  
PRD_000892 C11 H20 SING N N 41  
PRD_000892 C11 H21 SING N N 42  
PRD_000892 N2  H22 SING N N 43  
PRD_000892 N2  H23 SING N N 44  
PRD_000892 C12 H24 SING N N 45  
PRD_000892 C12 H25 SING N N 46  
PRD_000892 C13 H26 SING N N 47  
PRD_000892 C13 H27 SING N N 48  
PRD_000892 C16 H28 SING N N 49  
PRD_000892 N4  C17 SING N N 50  
PRD_000892 N4  H29 SING N N 51  
PRD_000892 C17 C18 SING N N 52  
PRD_000892 C17 C25 SING N N 53  
PRD_000892 C17 H30 SING N N 54  
PRD_000892 C18 C19 SING N N 55  
PRD_000892 C18 H31 SING N N 56  
PRD_000892 C18 H32 SING N N 57  
PRD_000892 C19 C20 DOUB Y N 58  
PRD_000892 C19 C21 SING Y N 59  
PRD_000892 C20 C22 SING Y N 60  
PRD_000892 C20 H33 SING N N 61  
PRD_000892 C21 C23 DOUB Y N 62  
PRD_000892 C21 H34 SING N N 63  
PRD_000892 C22 C24 DOUB Y N 64  
PRD_000892 C22 H35 SING N N 65  
PRD_000892 C23 C24 SING Y N 66  
PRD_000892 C23 H36 SING N N 67  
PRD_000892 C24 H37 SING N N 68  
PRD_000892 C25 O6  SING N N 69  
PRD_000892 C25 C26 SING N N 70  
PRD_000892 C25 H38 SING N N 71  
PRD_000892 O6  H39 SING N N 72  
PRD_000892 C26 C27 SING N N 73  
PRD_000892 C26 H40 SING N N 74  
PRD_000892 C26 H41 SING N N 75  
PRD_000892 C27 O7  DOUB N N 76  
PRD_000892 N5  C28 SING N N 77  
PRD_000892 N5  H42 SING N N 78  
PRD_000892 C28 C29 SING N N 79  
PRD_000892 C28 C30 SING N N 80  
PRD_000892 C28 H43 SING N N 81  
PRD_000892 C29 O8  DOUB N N 82  
PRD_000892 C30 C31 SING N N 83  
PRD_000892 C30 H44 SING N N 84  
PRD_000892 C30 H45 SING N N 85  
PRD_000892 C31 C32 SING N N 86  
PRD_000892 C31 C33 SING N N 87  
PRD_000892 C31 H46 SING N N 88  
PRD_000892 C32 H47 SING N N 89  
PRD_000892 C32 H48 SING N N 90  
PRD_000892 C32 H49 SING N N 91  
PRD_000892 C33 H50 SING N N 92  
PRD_000892 C33 H51 SING N N 93  
PRD_000892 C33 H52 SING N N 94  
PRD_000892 N6  C34 SING N N 95  
PRD_000892 N6  H53 SING N N 96  
PRD_000892 C34 C35 SING N N 97  
PRD_000892 C34 C36 SING N N 98  
PRD_000892 C34 H54 SING N N 99  
PRD_000892 C35 O9  DOUB N N 100 
PRD_000892 C36 H55 SING N N 101 
PRD_000892 C36 H56 SING N N 102 
PRD_000892 C36 H57 SING N N 103 
PRD_000892 N7  C37 SING N N 104 
PRD_000892 N7  C46 SING N N 105 
PRD_000892 C37 C38 SING N N 106 
PRD_000892 C37 C39 SING N N 107 
PRD_000892 C37 H58 SING N N 108 
PRD_000892 C38 O10 DOUB N N 109 
PRD_000892 C39 C40 SING N N 110 
PRD_000892 C39 H59 SING N N 111 
PRD_000892 C39 H60 SING N N 112 
PRD_000892 C40 C41 DOUB Y N 113 
PRD_000892 C40 C42 SING Y N 114 
PRD_000892 C41 C43 SING Y N 115 
PRD_000892 C41 H61 SING N N 116 
PRD_000892 C42 C44 DOUB Y N 117 
PRD_000892 C42 H62 SING N N 118 
PRD_000892 C43 C45 DOUB Y N 119 
PRD_000892 C43 H63 SING N N 120 
PRD_000892 C44 C45 SING Y N 121 
PRD_000892 C44 H64 SING N N 122 
PRD_000892 C45 H65 SING N N 123 
PRD_000892 C46 H66 SING N N 124 
PRD_000892 C46 H67 SING N N 125 
PRD_000892 C46 H68 SING N N 126 
PRD_000892 C47 O12 SING N N 127 
PRD_000892 O11 C51 DOUB N N 128 
PRD_000892 C48 C49 SING N N 129 
PRD_000892 C48 C50 SING N N 130 
PRD_000892 C49 C52 SING N N 131 
PRD_000892 C50 N8  SING N N 132 
PRD_000892 O12 C51 SING N N 133 
PRD_000892 C51 C52 SING N N 134 
PRD_000892 C52 N8  SING N N 135 
PRD_000892 C47 H69 SING N N 136 
PRD_000892 C47 H70 SING N N 137 
PRD_000892 C47 H71 SING N N 138 
PRD_000892 C48 H72 SING N N 139 
PRD_000892 C48 H73 SING N N 140 
PRD_000892 C49 H74 SING N N 141 
PRD_000892 C49 H75 SING N N 142 
PRD_000892 C50 H76 SING N N 143 
PRD_000892 C50 H77 SING N N 144 
PRD_000892 C52 H78 SING N N 145 
PRD_000892 C1  N1  SING N N 146 
PRD_000892 C7  N3  SING N N 147 
PRD_000892 C15 N4  SING N N 148 
PRD_000892 C27 N5  SING N N 149 
PRD_000892 C29 N6  SING N N 150 
PRD_000892 C35 N7  SING N N 151 
PRD_000892 C38 N8  SING N N 152 
# 
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_000892 SMILES           ACDLabs              12.01 "O=C(N1C(C(=O)OC)CCC1)C(N(C(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C)CCC(=O)N)Cc2ccccc2)CC(C)C)C)C)Cc3ccccc3"                                                                                                                                                                                                                                                 
PRD_000892 InChI            InChI                1.03  "InChI=1S/C52H78N8O12/c1-31(2)27-37(45(64)54-33(5)47(66)59(10)40(29-35-21-16-13-17-22-35)48(67)60-26-18-23-39(60)50(69)71-11)55-43(63)30-41(61)36(28-34-19-14-12-15-20-34)56-46(65)38(24-25-42(53)62)58(9)49(68)44(32(3)4)57-51(70)72-52(6,7)8/h12-17,19-22,31-33,36-41,44,61H,18,23-30H2,1-11H3,(H2,53,62)(H,54,64)(H,55,63)(H,56,65)(H,57,70)/t33?,36?,37-,38+,39+,40+,41+,44-/m0/s1" 
PRD_000892 InChIKey         InChI                1.03  OCAGLXMEXWSQMK-UNFLAIAKSA-N                                                                                                                                                                                                                                                                                                                                                             
PRD_000892 SMILES_CANONICAL CACTVS               3.370 "COC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C"                                                                                                                                                                                                                 
PRD_000892 SMILES           CACTVS               3.370 "COC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)C[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](CCC(N)=O)N(C)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C"                                                                                                                                                                                                                           
PRD_000892 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N2CCC[C@@H]2C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O"                                                                                                                                                                                                                
PRD_000892 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(Cc3ccccc3)NC(=O)C(CCC(=O)N)N(C)C(=O)C(C(C)C)NC(=O)OC(C)(C)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_000892 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (2R)-1-[(6S,9R,12R,13R,17S,20R,23R)-9-(3-amino-3-oxopropyl)-12,23-dibenzyl-13-hydroxy-2,2,8,20,22-pentamethyl-17-(2-methylpropyl)-4,7,10,15,18,21,24-heptaoxo-6-(propan-2-yl)-3-oxa-5,8,11,16,19,22-hexaazatetracosan-24-yl]pyrrolidine-2-carboxylate (non-preferred name)"                                          
PRD_000892 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-azanyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-5-phenyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]-methyl-amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate" 
# 
