data_PRDCC_000829
# 
_chem_comp.id                                    PRD_000829 
_chem_comp.name                                  "OS1 peptide" 
_chem_comp.formula                               "C51 H87 N17 O16 S3" 
_chem_comp.formula_weight                        1290.536 
_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_000829 N1  N1  N 0 1 N N N -33.297 7.210  -21.413 1.886   -7.067 2.115  CYS 1  N    polymer 1 1 1   ? ? ? 
PRD_000829 C1  C1  C 0 1 N N R -32.316 8.246  -21.823 1.552   -7.224 0.694  CYS 1  CA   polymer 1 1 2   ? ? ? 
PRD_000829 C2  C2  C 0 1 N N N -32.476 9.459  -20.907 2.579   -6.508 -0.146 CYS 1  C    polymer 1 1 3   ? ? ? 
PRD_000829 O1  O1  O 0 1 N N N -33.615 9.801  -20.468 2.392   -6.332 -1.331 CYS 1  O    polymer 1 1 4   ? ? ? 
PRD_000829 C3  C3  C 0 1 N N N -32.504 8.624  -23.290 0.169   -6.628 0.426  CYS 1  CB   polymer 1 1 5   ? ? ? 
PRD_000829 S1  S1  S 0 1 N N N -33.742 9.854  -23.660 -0.844  -7.832 -0.478 CYS 1  SG   polymer 1 1 6   ? ? ? 
PRD_000829 N2  N2  N 0 1 N N N -31.350 10.090 -20.612 3.721   -6.062 0.450  THR 2  N    polymer 1 1 7   ? ? ? 
PRD_000829 C4  C4  C 0 1 N N S -31.324 11.095 -19.540 4.683   -5.368 -0.433 THR 2  CA   polymer 1 1 8   ? ? ? 
PRD_000829 C5  C5  C 0 1 N N N -31.770 12.470 -20.041 5.264   -4.194 0.311  THR 2  C    polymer 1 1 9   ? ? ? 
PRD_000829 O2  O2  O 0 1 N N N -31.803 12.755 -21.247 5.320   -4.202 1.523  THR 2  O    polymer 1 1 10  ? ? ? 
PRD_000829 C6  C6  C 0 1 N N R -29.935 11.221 -18.916 3.961   -4.872 -1.689 THR 2  CB   polymer 1 1 11  ? ? ? 
PRD_000829 O3  O3  O 0 1 N N N -29.040 11.742 -19.898 4.871   -4.125 -2.497 THR 2  OG1  polymer 1 1 12  ? ? ? 
PRD_000829 C7  C7  C 0 1 N N N -29.435 9.869  -18.428 2.787   -3.979 -1.283 THR 2  CG2  polymer 1 1 13  ? ? ? 
PRD_000829 N3  N3  N 0 1 N N N -32.149 13.311 -19.075 5.726   -3.125 -0.393 GLU 3  N    polymer 1 1 14  ? ? ? 
PRD_000829 C8  C8  C 0 1 N N S -32.496 14.689 -19.317 6.285   -2.005 0.389  GLU 3  CA   polymer 1 1 15  ? ? ? 
PRD_000829 C9  C9  C 0 1 N N N -31.434 15.367 -20.124 6.212   -0.748 -0.439 GLU 3  C    polymer 1 1 16  ? ? ? 
PRD_000829 O4  O4  O 0 1 N N N -31.685 16.108 -21.051 6.044   -0.809 -1.638 GLU 3  O    polymer 1 1 17  ? ? ? 
PRD_000829 C10 C10 C 0 1 N N N -32.611 15.394 -17.949 7.744   -2.303 0.741  GLU 3  CB   polymer 1 1 18  ? ? ? 
PRD_000829 C11 C11 C 0 1 N N N -32.970 16.858 -18.018 7.806   -3.516 1.672  GLU 3  CG   polymer 1 1 19  ? ? ? 
PRD_000829 C12 C12 C 0 1 N N N -33.237 17.447 -16.622 9.243   -3.810 2.018  GLU 3  CD   polymer 1 1 20  ? ? ? 
PRD_000829 O5  O5  O 0 1 N N N -32.448 17.169 -15.678 10.127  -3.120 1.567  GLU 3  OE1  polymer 1 1 21  ? ? ? 
PRD_000829 O6  O6  O 0 1 N N N -34.279 18.184 -16.497 9.542   -4.838 2.828  GLU 3  OE2  polymer 1 1 22  ? ? ? 
PRD_000829 N4  N4  N 0 1 N N N -30.218 15.159 -19.699 6.337   0.459  0.184  ARG 4  N    polymer 1 1 23  ? ? ? 
PRD_000829 C13 C13 C 0 1 N N S -29.100 15.773 -20.301 6.255   1.649  -0.691 ARG 4  CA   polymer 1 1 24  ? ? ? 
PRD_000829 C14 C14 C 0 1 N N N -28.926 15.351 -21.787 5.591   2.766  0.074  ARG 4  C    polymer 1 1 25  ? ? ? 
PRD_000829 O7  O7  O 0 1 N N N -28.722 16.188 -22.664 5.611   2.776  1.286  ARG 4  O    polymer 1 1 26  ? ? ? 
PRD_000829 C15 C15 C 0 1 N N N -27.913 15.378 -19.468 5.429   1.316  -1.934 ARG 4  CB   polymer 1 1 27  ? ? ? 
PRD_000829 C16 C16 C 0 1 N N N -26.672 15.940 -19.939 4.062   0.777  -1.509 ARG 4  CG   polymer 1 1 28  ? ? ? 
PRD_000829 C17 C17 C 0 1 N N N -25.601 15.605 -18.967 3.197   0.546  -2.750 ARG 4  CD   polymer 1 1 29  ? ? ? 
PRD_000829 N5  N5  N 0 1 N N N -24.349 15.586 -19.670 1.887   0.030  -2.343 ARG 4  NE   polymer 1 1 30  ? ? ? 
PRD_000829 C18 C18 C 0 1 N N N -23.440 14.637 -19.557 0.940   -0.253 -3.288 ARG 4  CZ   polymer 1 1 31  ? ? ? 
PRD_000829 N6  N6  N 0 1 N N N -23.605 13.630 -18.698 1.208   -0.060 -4.578 ARG 4  NH1  polymer 1 1 32  ? ? ? 
PRD_000829 N7  N7  N 1 1 N N N -22.332 14.742 -20.266 -0.251  -0.723 -2.918 ARG 4  NH2  polymer 1 1 33  ? ? ? 
PRD_000829 N8  N8  N 0 1 N N N -28.993 14.053 -22.030 4.971   3.761  -0.614 MET 5  N    polymer 1 1 34  ? ? ? 
PRD_000829 C19 C19 C 0 1 N N S -28.969 13.512 -23.411 4.335   4.826  0.186  MET 5  CA   polymer 1 1 35  ? ? ? 
PRD_000829 C20 C20 C 0 1 N N N -30.113 14.132 -24.237 3.154   5.370  -0.576 MET 5  C    polymer 1 1 36  ? ? ? 
PRD_000829 O8  O8  O 0 1 N N N -29.871 14.730 -25.281 3.096   5.260  -1.782 MET 5  O    polymer 1 1 37  ? ? ? 
PRD_000829 C21 C21 C 0 1 N N N -29.091 12.011 -23.338 5.343   5.949  0.438  MET 5  CB   polymer 1 1 38  ? ? ? 
PRD_000829 C22 C22 C 0 1 N N N -27.789 11.252 -22.941 6.489   5.421  1.305  MET 5  CG   polymer 1 1 39  ? ? ? 
PRD_000829 S2  S2  S 0 1 N N N -28.139 9.487  -22.427 7.684   6.752  1.604  MET 5  SD   polymer 1 1 40  ? ? ? 
PRD_000829 C23 C23 C 0 1 N N N -28.943 8.788  -23.913 8.944   5.947  2.630  MET 5  CE   polymer 1 1 41  ? ? ? 
PRD_000829 N9  N9  N 0 1 N N N -31.355 14.047 -23.730 2.152   5.987  0.113  ALA 6  N    polymer 1 1 42  ? ? ? 
PRD_000829 C24 C24 C 0 1 N N S -32.519 14.745 -24.331 1.025   6.493  -0.701 ALA 6  CA   polymer 1 1 43  ? ? ? 
PRD_000829 C25 C25 C 0 1 N N N -32.284 16.183 -24.703 -0.237  6.415  0.119  ALA 6  C    polymer 1 1 44  ? ? ? 
PRD_000829 O9  O9  O 0 1 N N N -32.595 16.581 -25.795 -0.184  6.410  1.330  ALA 6  O    polymer 1 1 45  ? ? ? 
PRD_000829 C26 C26 C 0 1 N N N -33.779 14.637 -23.408 0.874   5.635  -1.959 ALA 6  CB   polymer 1 1 46  ? ? ? 
PRD_000829 N10 N10 N 0 1 N N N -31.778 16.999 -23.780 -1.438  6.350  -0.518 LEU 7  N    polymer 1 1 47  ? ? ? 
PRD_000829 C27 C27 C 0 1 N N S -31.522 18.379 -24.087 -2.639  6.276  0.335  LEU 7  CA   polymer 1 1 48  ? ? ? 
PRD_000829 C28 C28 C 0 1 N N N -30.441 18.530 -25.139 -3.703  5.489  -0.387 LEU 7  C    polymer 1 1 49  ? ? ? 
PRD_000829 O10 O10 O 0 1 N N N -30.321 19.591 -25.724 -3.656  5.350  -1.591 LEU 7  O    polymer 1 1 50  ? ? ? 
PRD_000829 C29 C29 C 0 1 N N N -31.104 19.179 -22.852 -3.152  7.689  0.621  LEU 7  CB   polymer 1 1 51  ? ? ? 
PRD_000829 C30 C30 C 0 1 N N N -32.085 19.267 -21.690 -2.115  8.450  1.450  LEU 7  CG   polymer 1 1 52  ? ? ? 
PRD_000829 C31 C31 C 0 1 N N N -31.491 20.282 -20.763 -2.571  9.899  1.630  LEU 7  CD1  polymer 1 1 53  ? ? ? 
PRD_000829 C32 C32 C 0 1 N N N -33.456 19.666 -22.166 -1.971  7.786  2.820  LEU 7  CD2  polymer 1 1 54  ? ? ? 
PRD_000829 N11 N11 N 0 1 N N N -29.631 17.506 -25.369 -4.719  4.937  0.336  HIS 8  N    polymer 1 1 55  ? ? ? 
PRD_000829 C33 C33 C 0 1 N N S -28.691 17.619 -26.509 -5.726  4.179  -0.438 HIS 8  CA   polymer 1 1 56  ? ? ? 
PRD_000829 C34 C34 C 0 1 N N N -29.156 16.872 -27.766 -6.207  3.022  0.400  HIS 8  C    polymer 1 1 57  ? ? ? 
PRD_000829 O11 O11 O 0 1 N N N -28.468 16.883 -28.798 -6.104  3.054  1.608  HIS 8  O    polymer 1 1 58  ? ? ? 
PRD_000829 C35 C35 C 0 1 N N N -27.277 17.234 -26.117 -5.092  3.651  -1.727 HIS 8  CB   polymer 1 1 59  ? ? ? 
PRD_000829 C36 C36 C 0 1 Y N N -26.615 18.253 -25.253 -3.910  2.780  -1.385 HIS 8  CG   polymer 1 1 60  ? ? ? 
PRD_000829 N12 N12 N 1 1 Y N N -26.670 18.197 -23.877 -3.954  1.472  -1.092 HIS 8  ND1  polymer 1 1 61  ? ? ? 
PRD_000829 C37 C37 C 0 1 Y N N -25.931 19.379 -25.564 -2.625  3.178  -1.327 HIS 8  CD2  polymer 1 1 62  ? ? ? 
PRD_000829 C38 C38 C 0 1 Y N N -26.030 19.238 -23.379 -2.744  1.045  -0.849 HIS 8  CE1  polymer 1 1 63  ? ? ? 
PRD_000829 N13 N13 N 0 1 Y N N -25.573 19.966 -24.380 -1.885  2.078  -0.985 HIS 8  NE2  polymer 1 1 64  ? ? ? 
PRD_000829 N14 N14 N 0 1 N N N -30.330 16.247 -27.678 -6.758  1.941  -0.216 ASN 9  N    polymer 1 1 65  ? ? ? 
PRD_000829 C39 C39 C 0 1 N N S -30.900 15.553 -28.818 -7.205  0.836  0.654  ASN 9  CA   polymer 1 1 66  ? ? ? 
PRD_000829 C40 C40 C 0 1 N N N -30.023 14.359 -29.111 -7.142  -0.453 -0.124 ASN 9  C    polymer 1 1 67  ? ? ? 
PRD_000829 O12 O12 O 0 1 N N N -29.616 14.142 -30.235 -7.236  -0.447 -1.333 ASN 9  O    polymer 1 1 68  ? ? ? 
PRD_000829 C41 C41 C 0 1 N N N -31.022 16.480 -30.033 -8.644  1.092  1.107  ASN 9  CB   polymer 1 1 69  ? ? ? 
PRD_000829 C42 C42 C 0 1 N N N -32.088 17.563 -29.846 -9.049  0.041  2.110  ASN 9  CG   polymer 1 1 70  ? ? ? 
PRD_000829 O13 O13 O 0 1 N N N -33.229 17.269 -29.482 -8.219  -0.722 2.556  ASN 9  OD1  polymer 1 1 71  ? ? ? 
PRD_000829 N15 N15 N 0 1 N N N -31.725 18.822 -30.110 -10.333 -0.049 2.509  ASN 9  ND2  polymer 1 1 72  ? ? ? 
PRD_000829 N16 N16 N 0 1 N N N -29.727 13.597 -28.071 -6.977  -1.625 0.553  LEU 10 N    polymer 1 1 73  ? ? ? 
PRD_000829 C43 C43 C 0 1 N N S -28.836 12.491 -28.188 -6.923  -2.848 -0.277 LEU 10 CA   polymer 1 1 74  ? ? ? 
PRD_000829 C44 C44 C 0 1 N N N -29.515 11.265 -27.662 -6.126  -3.896 0.456  LEU 10 C    polymer 1 1 75  ? ? ? 
PRD_000829 O14 O14 O 0 1 N N N -28.839 10.395 -27.126 -6.166  -3.963 1.666  LEU 10 O    polymer 1 1 76  ? ? ? 
PRD_000829 C45 C45 C 0 1 N N N -27.589 12.755 -27.356 -6.247  -2.532 -1.613 LEU 10 CB   polymer 1 1 77  ? ? ? 
PRD_000829 C46 C46 C 0 1 N N N -26.322 13.428 -27.880 -4.980  -1.712 -1.362 LEU 10 CG   polymer 1 1 78  ? ? ? 
PRD_000829 C47 C47 C 0 1 N N N -26.521 14.770 -28.668 -3.941  -2.583 -0.653 LEU 10 CD1  polymer 1 1 79  ? ? ? 
PRD_000829 C48 C48 C 0 1 N N N -25.343 13.604 -26.681 -4.413  -1.227 -2.698 LEU 10 CD2  polymer 1 1 80  ? ? ? 
PRD_000829 N17 N17 N 0 1 N N N -30.847 11.185 -27.777 -5.363  -4.767 -0.258 CYS 11 N    polymer 1 1 81  ? ? ? 
PRD_000829 C49 C49 C 0 1 N N R -31.563 10.044 -27.162 -4.605  -5.772 0.512  CYS 11 CA   polymer 1 1 82  ? ? ? 
PRD_000829 C50 C50 C 0 1 N N N -31.708 8.798  -28.065 -4.095  -5.152 1.787  CYS 11 C    polymer 1 1 83  ? ? ? 
PRD_000829 O15 O15 O 0 1 N N N -32.093 8.910  -29.230 -3.781  -3.986 1.809  CYS 11 O    polymer 1 1 84  ? ? ? 
PRD_000829 C51 C51 C 0 1 N N N -32.919 10.467 -26.565 -3.423  -6.254 -0.333 CYS 11 CB   polymer 1 1 85  ? ? ? 
PRD_000829 S3  S3  S 0 1 N N N -32.767 11.169 -24.872 -2.663  -7.699 0.458  CYS 11 SG   polymer 1 1 86  ? ? ? 
PRD_000829 O16 O16 O 0 1 N Y N ?       ?      ?       -3.988  -5.897 2.900  CYS 11 OXT  polymer 1 1 87  ? ? ? 
PRD_000829 H1  H1  H 0 1 N N N -33.204 6.409  -22.005 2.796   -7.453 2.318  CYS 1  H    polymer 1 1 88  ? ? ? 
PRD_000829 H2  H2  H 0 1 N Y N -33.125 6.945  -20.464 1.834   -6.099 2.394  CYS 1  H2   polymer 1 1 89  ? ? ? 
PRD_000829 H3  H3  H 0 1 N N N -31.299 7.846  -21.695 1.547   -8.284 0.436  CYS 1  HA   polymer 1 1 90  ? ? ? 
PRD_000829 H4  H4  H 0 1 N N N -31.540 9.002  -23.661 -0.313  -6.387 1.373  CYS 1  HB2  polymer 1 1 91  ? ? ? 
PRD_000829 H5  H5  H 0 1 N N N -32.773 7.708  -23.836 0.273   -5.721 -0.170 CYS 1  HB3  polymer 1 1 92  ? ? ? 
PRD_000829 H6  H6  H 0 1 N N N -30.514 9.882  -21.120 3.892   -6.191 1.396  THR 2  H    polymer 1 1 93  ? ? ? 
PRD_000829 H7  H7  H 0 1 N N N -32.022 10.782 -18.749 5.481   -6.054 -0.715 THR 2  HA   polymer 1 1 94  ? ? ? 
PRD_000829 H8  H8  H 0 1 N N N -29.995 11.907 -18.058 3.589   -5.727 -2.254 THR 2  HB   polymer 1 1 95  ? ? ? 
PRD_000829 H9  H9  H 0 1 N N N -28.171 11.826 -19.523 4.481   -3.779 -3.312 THR 2  HG1  polymer 1 1 96  ? ? ? 
PRD_000829 H10 H10 H 0 0 N N N -28.435 9.986  -17.984 2.194   -3.736 -2.164 THR 2  HG21 polymer 1 1 97  ? ? ? 
PRD_000829 H11 H11 H 0 0 N N N -30.128 9.473  -17.671 2.164   -4.504 -0.559 THR 2  HG22 polymer 1 1 98  ? ? ? 
PRD_000829 H12 H12 H 0 0 N N N -29.380 9.171  -19.276 3.167   -3.060 -0.836 THR 2  HG23 polymer 1 1 99  ? ? ? 
PRD_000829 H13 H13 H 0 1 N N N -32.194 12.967 -18.137 5.690   -3.101 -1.362 GLU 3  H    polymer 1 1 100 ? ? ? 
PRD_000829 H14 H14 H 0 1 N N N -33.461 14.758 -19.840 5.706   -1.874 1.304  GLU 3  HA   polymer 1 1 101 ? ? ? 
PRD_000829 H15 H15 H 0 1 N N N -33.387 14.879 -17.363 8.301   -2.516 -0.171 GLU 3  HB2  polymer 1 1 102 ? ? ? 
PRD_000829 H16 H16 H 0 1 N N N -31.643 15.303 -17.435 8.181   -1.439 1.241  GLU 3  HB3  polymer 1 1 103 ? ? ? 
PRD_000829 H17 H17 H 0 1 N N N -32.138 17.407 -18.483 7.249   -3.303 2.584  GLU 3  HG2  polymer 1 1 104 ? ? ? 
PRD_000829 H18 H18 H 0 1 N N N -33.875 16.974 -18.633 7.369   -4.380 1.172  GLU 3  HG3  polymer 1 1 105 ? ? ? 
PRD_000829 H19 H19 H 0 1 N N N -34.354 18.477 -15.597 10.477  -4.987 3.021  GLU 3  HE2  polymer 1 1 106 ? ? ? 
PRD_000829 H20 H20 H 0 1 N N N -30.074 14.545 -18.923 6.472   0.532  1.141  ARG 4  H    polymer 1 1 107 ? ? ? 
PRD_000829 H21 H21 H 0 1 N N N -29.207 16.867 -20.267 7.259   1.955  -0.986 ARG 4  HA   polymer 1 1 108 ? ? ? 
PRD_000829 H22 H22 H 0 1 N N N -28.082 15.720 -18.436 5.294   2.218  -2.533 ARG 4  HB2  polymer 1 1 109 ? ? ? 
PRD_000829 H23 H23 H 0 1 N N N -27.827 14.281 -19.481 5.949   0.562  -2.525 ARG 4  HB3  polymer 1 1 110 ? ? ? 
PRD_000829 H24 H24 H 0 1 N N N -26.424 15.517 -20.924 4.192   -0.164 -0.976 ARG 4  HG2  polymer 1 1 111 ? ? ? 
PRD_000829 H25 H25 H 0 1 N N N -26.768 17.033 -20.022 3.573   1.500  -0.855 ARG 4  HG3  polymer 1 1 112 ? ? ? 
PRD_000829 H26 H26 H 0 1 N N N -25.570 16.363 -18.171 3.066   1.488  -3.283 ARG 4  HD2  polymer 1 1 113 ? ? ? 
PRD_000829 H27 H27 H 0 1 N N N -25.795 14.617 -18.525 3.685   -0.177 -3.404 ARG 4  HD3  polymer 1 1 114 ? ? ? 
PRD_000829 H28 H28 H 0 1 N N N -24.152 16.346 -20.289 1.692   -0.111 -1.403 ARG 4  HE   polymer 1 1 115 ? ? ? 
PRD_000829 H29 H29 H 0 0 N N N -22.885 12.945 -18.586 2.074   0.282  -4.848 ARG 4  HH11 polymer 1 1 116 ? ? ? 
PRD_000829 H30 H30 H 0 0 N N N -24.449 13.560 -18.166 0.536   -0.261 -5.248 ARG 4  HH12 polymer 1 1 117 ? ? ? 
PRD_000829 H31 H31 H 0 0 N N N -21.606 14.063 -20.162 -0.446  -0.863 -1.978 ARG 4  HH21 polymer 1 1 118 ? ? ? 
PRD_000829 H32 H32 H 0 0 N N N -22.219 15.501 -20.907 -0.923  -0.924 -3.588 ARG 4  HH22 polymer 1 1 119 ? ? ? 
PRD_000829 H33 H33 H 0 1 N N N -29.062 13.418 -21.261 4.947   3.772  -1.584 MET 5  H    polymer 1 1 120 ? ? ? 
PRD_000829 H34 H34 H 0 1 N N N -28.012 13.771 -23.887 3.998   4.415  1.138  MET 5  HA   polymer 1 1 121 ? ? ? 
PRD_000829 H35 H35 H 0 1 N N N -29.865 11.769 -22.594 5.741   6.301  -0.513 MET 5  HB2  polymer 1 1 122 ? ? ? 
PRD_000829 H36 H36 H 0 1 N N N -29.407 11.648 -24.327 4.849   6.773  0.953  MET 5  HB3  polymer 1 1 123 ? ? ? 
PRD_000829 H37 H37 H 0 1 N N N -27.106 11.242 -23.803 6.091   5.069  2.257  MET 5  HG2  polymer 1 1 124 ? ? ? 
PRD_000829 H38 H38 H 0 1 N N N -27.312 11.779 -22.101 6.983   4.597  0.791  MET 5  HG3  polymer 1 1 125 ? ? ? 
PRD_000829 H39 H39 H 0 1 N N N -29.201 7.734  -23.730 9.727   6.665  2.875  MET 5  HE1  polymer 1 1 126 ? ? ? 
PRD_000829 H40 H40 H 0 1 N N N -29.858 9.356  -24.136 8.485   5.582  3.549  MET 5  HE2  polymer 1 1 127 ? ? ? 
PRD_000829 H41 H41 H 0 1 N N N -28.254 8.854  -24.768 9.377   5.109  2.083  MET 5  HE3  polymer 1 1 128 ? ? ? 
PRD_000829 H42 H42 H 0 1 N N N -31.501 13.490 -22.913 2.176   6.087  1.077  ALA 6  H    polymer 1 1 129 ? ? ? 
PRD_000829 H43 H43 H 0 1 N N N -32.772 14.212 -25.259 1.214   7.529  -0.983 ALA 6  HA   polymer 1 1 130 ? ? ? 
PRD_000829 H44 H44 H 0 1 N N N -34.624 15.162 -23.877 1.009   4.584  -1.700 ALA 6  HB1  polymer 1 1 131 ? ? ? 
PRD_000829 H45 H45 H 0 1 N N N -34.039 13.578 -23.265 -0.119  5.781  -2.381 ALA 6  HB2  polymer 1 1 132 ? ? ? 
PRD_000829 H46 H46 H 0 1 N N N -33.559 15.095 -22.432 1.627   5.928  -2.691 ALA 6  HB3  polymer 1 1 133 ? ? ? 
PRD_000829 H47 H47 H 0 1 N N N -31.575 16.648 -22.866 -1.500  6.352  -1.487 LEU 7  H    polymer 1 1 134 ? ? ? 
PRD_000829 H48 H48 H 0 1 N N N -32.443 18.832 -24.483 -2.391  5.779  1.273  LEU 7  HA   polymer 1 1 135 ? ? ? 
PRD_000829 H49 H49 H 0 1 N N N -30.180 18.725 -22.466 -3.320  8.212  -0.320 LEU 7  HB2  polymer 1 1 136 ? ? ? 
PRD_000829 H50 H50 H 0 1 N N N -30.897 20.207 -23.183 -4.089  7.630  1.176  LEU 7  HB3  polymer 1 1 137 ? ? ? 
PRD_000829 H51 H51 H 0 1 N N N -32.140 18.291 -21.185 -1.155  8.432  0.934  LEU 7  HG   polymer 1 1 138 ? ? ? 
PRD_000829 H52 H52 H 0 0 N N N -32.145 20.407 -19.887 -3.531  9.917  2.145  LEU 7  HD11 polymer 1 1 139 ? ? ? 
PRD_000829 H53 H53 H 0 0 N N N -30.498 19.941 -20.434 -1.832  10.441 2.220  LEU 7  HD12 polymer 1 1 140 ? ? ? 
PRD_000829 H54 H54 H 0 0 N N N -31.393 21.244 -21.287 -2.673  10.372 0.653  LEU 7  HD13 polymer 1 1 141 ? ? ? 
PRD_000829 H55 H55 H 0 0 N N N -34.141 19.721 -21.307 -1.647  6.753  2.692  LEU 7  HD21 polymer 1 1 142 ? ? ? 
PRD_000829 H56 H56 H 0 0 N N N -33.402 20.649 -22.656 -1.232  8.328  3.411  LEU 7  HD22 polymer 1 1 143 ? ? ? 
PRD_000829 H57 H57 H 0 0 N N N -33.827 18.919 -22.883 -2.932  7.803  3.336  LEU 7  HD23 polymer 1 1 144 ? ? ? 
PRD_000829 H58 H58 H 0 1 N N N -29.654 16.688 -24.795 -4.778  5.036  1.299  HIS 8  H    polymer 1 1 145 ? ? ? 
PRD_000829 H59 H59 H 0 1 N N N -28.655 18.684 -26.783 -6.566  4.828  -0.681 HIS 8  HA   polymer 1 1 146 ? ? ? 
PRD_000829 H60 H60 H 0 1 N N N -27.312 16.280 -25.570 -5.827  3.066  -2.280 HIS 8  HB2  polymer 1 1 147 ? ? ? 
PRD_000829 H61 H61 H 0 1 N N N -26.681 17.110 -27.033 -4.760  4.490  -2.339 HIS 8  HB3  polymer 1 1 148 ? ? ? 
PRD_000829 H62 H62 H 0 1 N N N -27.122 17.483 -23.342 -4.757  0.929  -1.064 HIS 8  HD1  polymer 1 1 149 ? ? ? 
PRD_000829 H63 H63 H 0 1 N N N -25.710 19.744 -26.556 -2.250  4.173  -1.515 HIS 8  HD2  polymer 1 1 150 ? ? ? 
PRD_000829 H64 H64 H 0 1 N N N -25.902 19.457 -22.329 -2.475  0.033  -0.586 HIS 8  HE1  polymer 1 1 151 ? ? ? 
PRD_000829 H65 H65 H 0 1 N N N -25.048 20.812 -24.288 -0.923  2.046  -0.865 HIS 8  HE2  polymer 1 1 152 ? ? ? 
PRD_000829 H66 H66 H 0 1 N N N -30.827 16.256 -26.810 -6.852  1.899  -1.181 ASN 9  H    polymer 1 1 153 ? ? ? 
PRD_000829 H67 H67 H 0 1 N N N -31.906 15.192 -28.558 -6.552  0.770  1.524  ASN 9  HA   polymer 1 1 154 ? ? ? 
PRD_000829 H68 H68 H 0 1 N N N -30.051 16.968 -30.202 -8.710  2.078  1.568  ASN 9  HB2  polymer 1 1 155 ? ? ? 
PRD_000829 H69 H69 H 0 1 N N N -31.286 15.874 -30.912 -9.310  1.047  0.246  ASN 9  HB3  polymer 1 1 156 ? ? ? 
PRD_000829 H70 H70 H 0 0 N N N -32.388 19.564 -30.014 -10.996 0.561  2.152  ASN 9  HD21 polymer 1 1 157 ? ? ? 
PRD_000829 H71 H71 H 0 0 N N N -30.790 19.022 -30.403 -10.593 -0.725 3.154  ASN 9  HD22 polymer 1 1 158 ? ? ? 
PRD_000829 H72 H72 H 0 1 N N N -30.138 13.802 -27.183 -6.901  -1.655 1.519  LEU 10 H    polymer 1 1 159 ? ? ? 
PRD_000829 H73 H73 H 0 1 N N N -28.547 12.333 -29.238 -7.934  -3.215 -0.454 LEU 10 HA   polymer 1 1 160 ? ? ? 
PRD_000829 H74 H74 H 0 1 N N N -27.924 13.374 -26.511 -5.984  -3.462 -2.117 LEU 10 HB2  polymer 1 1 161 ? ? ? 
PRD_000829 H75 H75 H 0 1 N N N -27.268 11.770 -26.985 -6.932  -1.960 -2.240 LEU 10 HB3  polymer 1 1 162 ? ? ? 
PRD_000829 H76 H76 H 0 1 N N N -25.846 12.722 -28.576 -5.221  -0.852 -0.737 LEU 10 HG   polymer 1 1 163 ? ? ? 
PRD_000829 H77 H77 H 0 0 N N N -25.542 15.155 -28.991 -3.859  -3.541 -1.167 LEU 10 HD11 polymer 1 1 164 ? ? ? 
PRD_000829 H78 H78 H 0 0 N N N -27.153 14.587 -29.550 -2.975  -2.079 -0.666 LEU 10 HD12 polymer 1 1 165 ? ? ? 
PRD_000829 H79 H79 H 0 0 N N N -27.008 15.510 -28.015 -4.250  -2.749 0.379  LEU 10 HD13 polymer 1 1 166 ? ? ? 
PRD_000829 H80 H80 H 0 0 N N N -24.419 14.088 -27.030 -5.154  -0.607 -3.203 LEU 10 HD21 polymer 1 1 167 ? ? ? 
PRD_000829 H81 H81 H 0 0 N N N -25.816 14.230 -25.910 -3.511  -0.643 -2.520 LEU 10 HD22 polymer 1 1 168 ? ? ? 
PRD_000829 H82 H82 H 0 0 N N N -25.103 12.618 -26.256 -4.172  -2.087 -3.324 LEU 10 HD23 polymer 1 1 169 ? ? ? 
PRD_000829 H83 H83 H 0 1 N N N -31.354 11.890 -28.274 -5.319  -4.729 -1.226 CYS 11 H    polymer 1 1 170 ? ? ? 
PRD_000829 H84 H84 H 0 1 N N N -30.951 9.720  -26.307 -5.254  -6.615 0.750  CYS 11 HA   polymer 1 1 171 ? ? ? 
PRD_000829 H85 H85 H 0 1 N N N -33.370 11.226 -27.221 -3.775  -6.527 -1.327 CYS 11 HB2  polymer 1 1 172 ? ? ? 
PRD_000829 H86 H86 H 0 1 N N N -33.574 9.584  -26.522 -2.686  -5.455 -0.415 CYS 11 HB3  polymer 1 1 173 ? ? ? 
PRD_000829 H87 H87 H 0 1 N Y N ?       ?      ?       -3.656  -5.455 3.693  CYS 11 HXT  polymer 1 1 174 ? ? ? 
# 
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_000829 N1  C1  SING N N 1   
PRD_000829 N1  H1  SING N N 2   
PRD_000829 N1  H2  SING N N 3   
PRD_000829 C1  C2  SING N N 4   
PRD_000829 C1  C3  SING N N 5   
PRD_000829 C1  H3  SING N N 6   
PRD_000829 C2  O1  DOUB N N 7   
PRD_000829 C3  S1  SING N N 8   
PRD_000829 C3  H4  SING N N 9   
PRD_000829 C3  H5  SING N N 10  
PRD_000829 N2  C4  SING N N 11  
PRD_000829 N2  H6  SING N N 12  
PRD_000829 C4  C5  SING N N 13  
PRD_000829 C4  C6  SING N N 14  
PRD_000829 C4  H7  SING N N 15  
PRD_000829 C5  O2  DOUB N N 16  
PRD_000829 C6  O3  SING N N 17  
PRD_000829 C6  C7  SING N N 18  
PRD_000829 C6  H8  SING N N 19  
PRD_000829 O3  H9  SING N N 20  
PRD_000829 C7  H10 SING N N 21  
PRD_000829 C7  H11 SING N N 22  
PRD_000829 C7  H12 SING N N 23  
PRD_000829 N3  C8  SING N N 24  
PRD_000829 N3  H13 SING N N 25  
PRD_000829 C8  C9  SING N N 26  
PRD_000829 C8  C10 SING N N 27  
PRD_000829 C8  H14 SING N N 28  
PRD_000829 C9  O4  DOUB N N 29  
PRD_000829 C10 C11 SING N N 30  
PRD_000829 C10 H15 SING N N 31  
PRD_000829 C10 H16 SING N N 32  
PRD_000829 C11 C12 SING N N 33  
PRD_000829 C11 H17 SING N N 34  
PRD_000829 C11 H18 SING N N 35  
PRD_000829 C12 O5  DOUB N N 36  
PRD_000829 C12 O6  SING N N 37  
PRD_000829 O6  H19 SING N N 38  
PRD_000829 N4  C13 SING N N 39  
PRD_000829 N4  H20 SING N N 40  
PRD_000829 C13 C14 SING N N 41  
PRD_000829 C13 C15 SING N N 42  
PRD_000829 C13 H21 SING N N 43  
PRD_000829 C14 O7  DOUB N N 44  
PRD_000829 C15 C16 SING N N 45  
PRD_000829 C15 H22 SING N N 46  
PRD_000829 C15 H23 SING N N 47  
PRD_000829 C16 C17 SING N N 48  
PRD_000829 C16 H24 SING N N 49  
PRD_000829 C16 H25 SING N N 50  
PRD_000829 C17 N5  SING N N 51  
PRD_000829 C17 H26 SING N N 52  
PRD_000829 C17 H27 SING N N 53  
PRD_000829 N5  C18 SING N N 54  
PRD_000829 N5  H28 SING N N 55  
PRD_000829 C18 N6  SING N N 56  
PRD_000829 C18 N7  DOUB N N 57  
PRD_000829 N6  H29 SING N N 58  
PRD_000829 N6  H30 SING N N 59  
PRD_000829 N7  H31 SING N N 60  
PRD_000829 N7  H32 SING N N 61  
PRD_000829 N8  C19 SING N N 62  
PRD_000829 N8  H33 SING N N 63  
PRD_000829 C19 C20 SING N N 64  
PRD_000829 C19 C21 SING N N 65  
PRD_000829 C19 H34 SING N N 66  
PRD_000829 C20 O8  DOUB N N 67  
PRD_000829 C21 C22 SING N N 68  
PRD_000829 C21 H35 SING N N 69  
PRD_000829 C21 H36 SING N N 70  
PRD_000829 C22 S2  SING N N 71  
PRD_000829 C22 H37 SING N N 72  
PRD_000829 C22 H38 SING N N 73  
PRD_000829 S2  C23 SING N N 74  
PRD_000829 C23 H39 SING N N 75  
PRD_000829 C23 H40 SING N N 76  
PRD_000829 C23 H41 SING N N 77  
PRD_000829 N9  C24 SING N N 78  
PRD_000829 N9  H42 SING N N 79  
PRD_000829 C24 C25 SING N N 80  
PRD_000829 C24 C26 SING N N 81  
PRD_000829 C24 H43 SING N N 82  
PRD_000829 C25 O9  DOUB N N 83  
PRD_000829 C26 H44 SING N N 84  
PRD_000829 C26 H45 SING N N 85  
PRD_000829 C26 H46 SING N N 86  
PRD_000829 N10 C27 SING N N 87  
PRD_000829 N10 H47 SING N N 88  
PRD_000829 C27 C28 SING N N 89  
PRD_000829 C27 C29 SING N N 90  
PRD_000829 C27 H48 SING N N 91  
PRD_000829 C28 O10 DOUB N N 92  
PRD_000829 C29 C30 SING N N 93  
PRD_000829 C29 H49 SING N N 94  
PRD_000829 C29 H50 SING N N 95  
PRD_000829 C30 C31 SING N N 96  
PRD_000829 C30 C32 SING N N 97  
PRD_000829 C30 H51 SING N N 98  
PRD_000829 C31 H52 SING N N 99  
PRD_000829 C31 H53 SING N N 100 
PRD_000829 C31 H54 SING N N 101 
PRD_000829 C32 H55 SING N N 102 
PRD_000829 C32 H56 SING N N 103 
PRD_000829 C32 H57 SING N N 104 
PRD_000829 N11 C33 SING N N 105 
PRD_000829 N11 H58 SING N N 106 
PRD_000829 C33 C34 SING N N 107 
PRD_000829 C33 C35 SING N N 108 
PRD_000829 C33 H59 SING N N 109 
PRD_000829 C34 O11 DOUB N N 110 
PRD_000829 C35 C36 SING N N 111 
PRD_000829 C35 H60 SING N N 112 
PRD_000829 C35 H61 SING N N 113 
PRD_000829 C36 N12 SING Y N 114 
PRD_000829 C36 C37 DOUB Y N 115 
PRD_000829 N12 C38 DOUB Y N 116 
PRD_000829 N12 H62 SING N N 117 
PRD_000829 C37 N13 SING Y N 118 
PRD_000829 C37 H63 SING N N 119 
PRD_000829 C38 N13 SING Y N 120 
PRD_000829 C38 H64 SING N N 121 
PRD_000829 N13 H65 SING N N 122 
PRD_000829 N14 C39 SING N N 123 
PRD_000829 N14 H66 SING N N 124 
PRD_000829 C39 C40 SING N N 125 
PRD_000829 C39 C41 SING N N 126 
PRD_000829 C39 H67 SING N N 127 
PRD_000829 C40 O12 DOUB N N 128 
PRD_000829 C41 C42 SING N N 129 
PRD_000829 C41 H68 SING N N 130 
PRD_000829 C41 H69 SING N N 131 
PRD_000829 C42 O13 DOUB N N 132 
PRD_000829 C42 N15 SING N N 133 
PRD_000829 N15 H70 SING N N 134 
PRD_000829 N15 H71 SING N N 135 
PRD_000829 N16 C43 SING N N 136 
PRD_000829 N16 H72 SING N N 137 
PRD_000829 C43 C44 SING N N 138 
PRD_000829 C43 C45 SING N N 139 
PRD_000829 C43 H73 SING N N 140 
PRD_000829 C44 O14 DOUB N N 141 
PRD_000829 C45 C46 SING N N 142 
PRD_000829 C45 H74 SING N N 143 
PRD_000829 C45 H75 SING N N 144 
PRD_000829 C46 C47 SING N N 145 
PRD_000829 C46 C48 SING N N 146 
PRD_000829 C46 H76 SING N N 147 
PRD_000829 C47 H77 SING N N 148 
PRD_000829 C47 H78 SING N N 149 
PRD_000829 C47 H79 SING N N 150 
PRD_000829 C48 H80 SING N N 151 
PRD_000829 C48 H81 SING N N 152 
PRD_000829 C48 H82 SING N N 153 
PRD_000829 N17 C49 SING N N 154 
PRD_000829 N17 H83 SING N N 155 
PRD_000829 C49 C50 SING N N 156 
PRD_000829 C49 C51 SING N N 157 
PRD_000829 C49 H84 SING N N 158 
PRD_000829 C50 O15 DOUB N N 159 
PRD_000829 C50 O16 SING N N 160 
PRD_000829 C51 S3  SING N N 161 
PRD_000829 C51 H85 SING N N 162 
PRD_000829 C51 H86 SING N N 163 
PRD_000829 O16 H87 SING N N 164 
PRD_000829 C2  N2  SING N N 165 
PRD_000829 S1  S3  SING N N 166 
PRD_000829 C5  N3  SING N N 167 
PRD_000829 C9  N4  SING N N 168 
PRD_000829 C14 N8  SING N N 169 
PRD_000829 C20 N9  SING N N 170 
PRD_000829 C25 N10 SING N N 171 
PRD_000829 C28 N11 SING N N 172 
PRD_000829 C34 N14 SING N N 173 
PRD_000829 C40 N16 SING N N 174 
PRD_000829 C44 N17 SING N N 175 
# 
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_000829 SMILES           ACDLabs              12.01 "O=C(O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CSSC1)C(O)C)CCC(=O)O)CCCNC(=[NH2+])\N)CCSC)C)CC(C)C)Cc2[nH+]cnc2)CC(=O)N)CC(C)C"                                                                                                                                                                                                                                                                                                                                                                       
PRD_000829 InChI            InChI                1.03  "InChI=1S/C51H85N17O16S3/c1-23(2)15-32-45(78)65-34(17-27-19-56-22-58-27)47(80)66-35(18-37(53)70)48(81)64-33(16-24(3)4)46(79)67-36(50(83)84)21-87-86-20-28(52)41(74)68-39(26(6)69)49(82)62-30(10-11-38(71)72)44(77)60-29(9-8-13-57-51(54)55)43(76)61-31(12-14-85-7)42(75)59-25(5)40(73)63-32/h19,22-26,28-36,39,69H,8-18,20-21,52H2,1-7H3,(H2,53,70)(H,56,58)(H,59,75)(H,60,77)(H,61,76)(H,62,82)(H,63,73)(H,64,81)(H,65,78)(H,66,80)(H,67,79)(H,68,74)(H,71,72)(H,83,84)(H4,54,55,57)/p+2/t25-,26-,28+,29-,30-,31+,32-,33-,34-,35?,36+,39+/m1/s1" 
PRD_000829 InChIKey         InChI                1.03  KTMIHJHBAUWNNJ-QEORZFOBSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       
PRD_000829 SMILES_CANONICAL CACTVS               3.370 "CSCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(O)=O)[C@@H](C)O"                                                                                                                                                                                                                                                                                                                   
PRD_000829 SMILES           CACTVS               3.370 "CSCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](N)CSSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC1=O)C(O)=O)[CH](C)O"                                                                                                                                                                                                                                                                                                                                   
PRD_000829 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCCNC(=[NH2+])N)CCC(=O)O)[C@@H](C)O)N)C(=O)O)CC(C)C)CC(=O)N)Cc2c[nH]c[nH+]2)CC(C)C"                                                                                                                                                                                                                                                                                                                  
PRD_000829 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CCCNC(=[NH2+])N)CCC(=O)O)C(C)O)N)C(=O)O)CC(C)C)CC(=O)N)Cc2c[nH]c[nH+]2)CC(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_000829 "SYSTEMATIC NAME" ACDLabs              12.01 "4-({(4R,7R,10R,13R,16R,19R,22S,25R,28R,31R,34R)-34-amino-25-(3-{[amino(iminio)methyl]amino}propyl)-10-(2-amino-2-oxoethyl)-4-carboxy-28-(2-carboxyethyl)-31-[(1R)-1-hydroxyethyl]-19-methyl-7,16-bis(2-methylpropyl)-22-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-13-yl}methyl)-1H-imidazol-3-ium"                                      
PRD_000829 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[3-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34R)-34-azanyl-10-(2-azanyl-2-oxidanylidene-ethyl)-4-carboxy-28-(3-hydroxy-3-oxopropyl)-13-(1H-imidazol-3-ium-4-ylmethyl)-19-methyl-7,16-bis(2-methylpropyl)-22-(2-methylsulfanylethyl)-31-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-25-yl]propylamino]methylidene]azanium" 
# 
