data_PRDCC_000810
# 
_chem_comp.id                                    PRD_000810 
_chem_comp.name                                  "3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide" 
_chem_comp.formula                               "C47 H67 N11 O16 P S" 
_chem_comp.formula_weight                        1105.138 
_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_000810 C1  C1  C 0 1 N N N 9.074  7.236  -20.809 10.462  -0.692 -1.449 0OB 1  CAU  polymer 1 1 1   ? ? ? 
PRD_000810 O1  O1  O 0 1 N N N 10.133 7.571  -20.351 10.755  -0.558 -2.619 0OB 1  OAC  polymer 1 1 2   ? ? ? 
PRD_000810 C2  C2  C 0 1 N N N 8.975  6.121  -21.883 11.416  -1.382 -0.508 0OB 1  CAM  polymer 1 1 3   ? ? ? 
PRD_000810 C3  C3  C 0 1 N N N 9.735  4.792  -21.561 12.667  -1.812 -1.275 0OB 1  CAN  polymer 1 1 4   ? ? ? 
PRD_000810 C4  C4  C 0 1 Y N N 9.465  4.402  -20.125 13.621  -2.503 -0.334 0OB 1  CAW  polymer 1 1 5   ? ? ? 
PRD_000810 C5  C5  C 0 1 Y N N 8.585  3.557  -19.663 13.622  -3.799 -0.097 0OB 1  CAK  polymer 1 1 6   ? ? ? 
PRD_000810 S1  S1  S 0 1 Y N N 10.188 5.030  -18.863 14.873  -1.684 0.579  0OB 1  SAS  polymer 1 1 7   ? ? ? 
PRD_000810 C6  C6  C 0 1 Y N N 8.564  3.452  -18.336 14.632  -4.247 0.849  0OB 1  CAX  polymer 1 1 8   ? ? ? 
PRD_000810 C7  C7  C 0 1 Y N N 9.453  4.279  -17.731 15.411  -3.186 1.319  0OB 1  CAY  polymer 1 1 9   ? ? ? 
PRD_000810 C8  C8  C 0 1 Y N N 9.535  4.317  -16.368 16.436  -3.432 2.238  0OB 1  CAJ  polymer 1 1 10  ? ? ? 
PRD_000810 C9  C9  C 0 1 Y N N 8.734  3.532  -15.566 16.675  -4.711 2.681  0OB 1  CAH  polymer 1 1 11  ? ? ? 
PRD_000810 C10 C10 C 0 1 Y N N 7.869  2.693  -16.166 15.900  -5.766 2.219  0OB 1  CAG  polymer 1 1 12  ? ? ? 
PRD_000810 C11 C11 C 0 1 Y N N 7.779  2.666  -17.518 14.903  -5.551 1.318  0OB 1  CAI  polymer 1 1 13  ? ? ? 
PRD_000810 N1  N1  N 0 1 N N N 8.012  7.784  -20.310 9.287   -0.219 -0.991 ASP 2  N    polymer 1 1 14  ? ? ? 
PRD_000810 C12 C12 C 0 1 N N S 8.155  8.763  -19.213 8.412   0.553  -1.877 ASP 2  CA   polymer 1 1 15  ? ? ? 
PRD_000810 C13 C13 C 0 1 N N N 6.783  8.994  -18.561 7.587   1.512  -1.058 ASP 2  C    polymer 1 1 16  ? ? ? 
PRD_000810 O2  O2  O 0 1 N N N 5.886  9.561  -19.177 7.507   1.370  0.144  ASP 2  O    polymer 1 1 17  ? ? ? 
PRD_000810 C14 C14 C 0 1 N N N 8.799  9.996  -19.785 7.484   -0.400 -2.634 ASP 2  CB   polymer 1 1 18  ? ? ? 
PRD_000810 C15 C15 C 0 1 N N N 8.585  11.296 -19.086 6.735   -1.260 -1.648 ASP 2  CG   polymer 1 1 19  ? ? ? 
PRD_000810 O3  O3  O 0 1 N N N 8.463  12.305 -19.785 6.882   -1.087 -0.461 ASP 2  OD1  polymer 1 1 20  ? ? ? 
PRD_000810 O4  O4  O 0 1 N N N 8.640  11.279 -17.871 5.905   -2.218 -2.089 ASP 2  OD2  polymer 1 1 21  ? ? ? 
PRD_000810 N2  N2  N 0 1 N N N 6.559  8.537  -17.288 6.938   2.528  -1.661 PRO 3  N    polymer 1 1 22  ? ? ? 
PRD_000810 C16 C16 C 0 1 N N S 5.281  8.498  -16.537 6.126   3.549  -0.983 PRO 3  CA   polymer 1 1 23  ? ? ? 
PRD_000810 C17 C17 C 0 1 N N N 4.617  9.812  -16.324 4.994   2.891  -0.237 PRO 3  C    polymer 1 1 24  ? ? ? 
PRD_000810 O5  O5  O 0 1 N N N 5.245  10.673 -15.748 4.716   1.731  -0.458 PRO 3  O    polymer 1 1 25  ? ? ? 
PRD_000810 C18 C18 C 0 1 N N N 5.654  7.873  -15.224 5.563   4.485  -2.073 PRO 3  CB   polymer 1 1 26  ? ? ? 
PRD_000810 C19 C19 C 0 1 N N N 7.105  8.111  -15.155 5.627   3.608  -3.351 PRO 3  CG   polymer 1 1 27  ? ? ? 
PRD_000810 C20 C20 C 0 1 N N N 7.528  7.766  -16.516 6.931   2.803  -3.109 PRO 3  CD   polymer 1 1 28  ? ? ? 
PRD_000810 N3  N3  N 0 1 N N N 3.434  9.518  -16.501 4.290   3.592  0.674  PRO 4  N    polymer 1 1 29  ? ? ? 
PRD_000810 C21 C21 C 0 1 N N S 2.559  10.650 -16.195 3.223   3.054  1.531  PRO 4  CA   polymer 1 1 30  ? ? ? 
PRD_000810 C22 C22 C 0 1 N N N 2.449  10.955 -14.696 2.112   2.499  0.677  PRO 4  C    polymer 1 1 31  ? ? ? 
PRD_000810 O6  O6  O 0 1 N N N 2.344  12.125 -14.319 2.167   2.598  -0.530 PRO 4  O    polymer 1 1 32  ? ? ? 
PRD_000810 C23 C23 C 0 1 N N N 1.199  10.209 -16.754 2.693   4.221  2.390  PRO 4  CB   polymer 1 1 33  ? ? ? 
PRD_000810 C24 C24 C 0 1 N N N 1.273  8.731  -16.829 3.103   5.471  1.567  PRO 4  CG   polymer 1 1 34  ? ? ? 
PRD_000810 C25 C25 C 0 1 N N N 2.696  8.424  -17.159 4.467   5.022  0.982  PRO 4  CD   polymer 1 1 35  ? ? ? 
PRD_000810 N4  N4  N 0 1 N N N 2.474  9.916  -13.859 1.056   1.893  1.256  LEU 5  N    polymer 1 1 36  ? ? ? 
PRD_000810 C26 C26 C 0 1 N N S 2.292  10.068 -12.410 0.013   1.287  0.425  LEU 5  CA   polymer 1 1 37  ? ? ? 
PRD_000810 C27 C27 C 0 1 N N N 3.135  9.071  -11.608 -1.327  1.467  1.091  LEU 5  C    polymer 1 1 38  ? ? ? 
PRD_000810 O7  O7  O 0 1 N N N 3.375  7.946  -12.055 -1.403  2.045  2.155  LEU 5  O    polymer 1 1 39  ? ? ? 
PRD_000810 C28 C28 C 0 1 N N N 0.811  9.919  -12.039 0.300   -0.206 0.253  LEU 5  CB   polymer 1 1 40  ? ? ? 
PRD_000810 C29 C29 C 0 1 N N N -0.192 10.910 -12.644 1.602   -0.387 -0.530 LEU 5  CG   polymer 1 1 41  ? ? ? 
PRD_000810 C30 C30 C 0 1 N N N -1.509 10.225 -12.981 1.987   -1.868 -0.543 LEU 5  CD1  polymer 1 1 42  ? ? ? 
PRD_000810 C31 C31 C 0 1 N N N -0.410 12.112 -11.731 1.405   0.101  -1.967 LEU 5  CD2  polymer 1 1 43  ? ? ? 
PRD_000810 N5  N5  N 0 1 N N N 3.574  9.497  -10.422 -2.441  0.987  0.504  HIS 6  N    polymer 1 1 44  ? ? ? 
PRD_000810 C32 C32 C 0 1 N N S 4.391  8.669  -9.519  -3.744  1.162  1.151  HIS 6  CA   polymer 1 1 45  ? ? ? 
PRD_000810 C33 C33 C 0 1 N N N 4.317  9.134  -8.058  -4.686  0.081  0.685  HIS 6  C    polymer 1 1 46  ? ? ? 
PRD_000810 O8  O8  O 0 1 N N N 3.708  10.163 -7.759  -4.306  -0.753 -0.109 HIS 6  O    polymer 1 1 47  ? ? ? 
PRD_000810 C34 C34 C 0 1 N N N 5.853  8.611  -9.994  -4.317  2.532  0.782  HIS 6  CB   polymer 1 1 48  ? ? ? 
PRD_000810 C35 C35 C 0 1 Y N N 6.416  9.937  -10.410 -3.439  3.615  1.354  HIS 6  CG   polymer 1 1 49  ? ? ? 
PRD_000810 N6  N6  N 1 1 Y N N 6.788  10.907 -9.504  -2.448  4.248  0.710  HIS 6  ND1  polymer 1 1 50  ? ? ? 
PRD_000810 C36 C36 C 0 1 Y N N 6.685  10.446 -11.636 -3.515  4.119  2.600  HIS 6  CD2  polymer 1 1 51  ? ? ? 
PRD_000810 C37 C37 C 0 1 Y N N 7.253  11.959 -10.154 -1.904  5.123  1.511  HIS 6  CE1  polymer 1 1 52  ? ? ? 
PRD_000810 N7  N7  N 0 1 Y N N 7.202  11.704 -11.449 -2.540  5.075  2.701  HIS 6  NE2  polymer 1 1 53  ? ? ? 
PRD_000810 N8  N8  N 0 1 N N N 4.938  8.371  -7.155  -5.950  0.042  1.151  SER 7  N    polymer 1 1 54  ? ? ? 
PRD_000810 C38 C38 C 0 1 N N S 4.993  8.730  -5.730  -6.865  -1.008 0.699  SER 7  CA   polymer 1 1 55  ? ? ? 
PRD_000810 C39 C39 C 0 1 N N N 5.981  9.871  -5.466  -8.287  -0.528 0.834  SER 7  C    polymer 1 1 56  ? ? ? 
PRD_000810 O9  O9  O 0 1 N N N 6.660  10.336 -6.387  -8.513  0.582  1.266  SER 7  O    polymer 1 1 57  ? ? ? 
PRD_000810 C40 C40 C 0 1 N N N 5.333  7.511  -4.862  -6.666  -2.261 1.554  SER 7  CB   polymer 1 1 58  ? ? ? 
PRD_000810 O10 O10 O 0 1 N N N 6.632  7.021  -5.138  -7.048  -1.983 2.903  SER 7  OG   polymer 1 1 59  ? ? ? 
PRD_000810 N9  N9  N 0 1 N N N 6.055  10.306 -4.205  -9.307  -1.333 0.475  TPO 8  N    polymer 1 1 60  ? ? ? 
PRD_000810 C41 C41 C 0 1 N N S 6.876  11.457 -3.803  -10.689 -0.866 0.606  TPO 8  CA   polymer 1 1 61  ? ? ? 
PRD_000810 C42 C42 C 0 1 N N R 6.862  11.633 -2.283  -11.077 -0.064 -0.638 TPO 8  CB   polymer 1 1 62  ? ? ? 
PRD_000810 C43 C43 C 0 1 N N N 7.698  12.819 -1.809  -10.168 1.161  -0.758 TPO 8  CG2  polymer 1 1 63  ? ? ? 
PRD_000810 O11 O11 O 0 1 N N N 5.513  11.852 -1.877  -10.928 -0.883 -1.799 TPO 8  OG1  polymer 1 1 64  ? ? ? 
PRD_000810 P1  P1  P 0 1 N N N 4.807  10.951 -0.744  -12.150 -1.234 -2.787 TPO 8  P    polymer 1 1 65  ? ? ? 
PRD_000810 O12 O12 O 0 1 N N N 5.100  9.532  -1.170  -13.257 -1.835 -2.009 TPO 8  O1P  polymer 1 1 66  ? ? ? 
PRD_000810 O13 O13 O 0 1 N N N 5.489  11.357 0.541   -12.666 0.113  -3.501 TPO 8  O2P  polymer 1 1 67  ? ? ? 
PRD_000810 O14 O14 O 0 1 N N N 3.348  11.344 -0.828  -11.652 -2.279 -3.906 TPO 8  O3P  polymer 1 1 68  ? ? ? 
PRD_000810 C44 C44 C 0 1 N N N 8.273  11.394 -4.358  -11.609 -2.052 0.746  TPO 8  C    polymer 1 1 69  ? ? ? 
PRD_000810 O15 O15 O 0 1 N N N 8.984  10.400 -4.183  -11.169 -3.176 0.636  TPO 8  O    polymer 1 1 70  ? ? ? 
PRD_000810 N10 N10 N 0 1 N N N 8.656  12.465 -5.047  -12.920 -1.862 0.993  ALA 9  N    polymer 1 1 71  ? ? ? 
PRD_000810 C45 C45 C 0 1 N N S 9.942  12.554 -5.720  -13.833 -3.007 1.019  ALA 9  CA   polymer 1 1 72  ? ? ? 
PRD_000810 C46 C46 C 0 1 N N N 10.882 13.506 -4.988  -15.231 -2.542 0.699  ALA 9  C    polymer 1 1 73  ? ? ? 
PRD_000810 O16 O16 O 0 1 N N N 11.730 13.075 -4.207  -15.443 -1.370 0.471  ALA 9  O    polymer 1 1 74  ? ? ? 
PRD_000810 C47 C47 C 0 1 N N N 9.745  12.996 -7.163  -13.814 -3.644 2.410  ALA 9  CB   polymer 1 1 75  ? ? ? 
PRD_000810 N11 N11 N 0 1 N N N ?      ?      ?       -16.245 -3.429 0.665  NH2 10 N    polymer 1 1 76  ? ? ? 
PRD_000810 H1  H1  H 0 1 N N N 9.381  6.522  -22.823 11.697  -0.696 0.291  0OB 1  H2   polymer 1 1 77  ? ? ? 
PRD_000810 H2  H2  H 0 1 N N N 7.911  5.877  -22.018 10.932  -2.259 -0.080 0OB 1  H3   polymer 1 1 78  ? ? ? 
PRD_000810 H3  H3  H 0 1 N N N 9.382  3.995  -22.232 12.386  -2.498 -2.074 0OB 1  H4   polymer 1 1 79  ? ? ? 
PRD_000810 H4  H4  H 0 1 N N N 10.815 4.941  -21.705 13.151  -0.935 -1.704 0OB 1  H5   polymer 1 1 80  ? ? ? 
PRD_000810 H5  H5  H 0 1 N N N 7.927  2.989  -20.304 12.927  -4.477 -0.568 0OB 1  H6   polymer 1 1 81  ? ? ? 
PRD_000810 H6  H6  H 0 1 N N N 10.249 4.982  -15.905 17.042  -2.614 2.600  0OB 1  H7   polymer 1 1 82  ? ? ? 
PRD_000810 H7  H7  H 0 1 N N N 8.799  3.588  -14.489 17.469  -4.896 3.390  0OB 1  H8   polymer 1 1 83  ? ? ? 
PRD_000810 H8  H8  H 0 1 N N N 7.247  2.042  -15.570 16.095  -6.768 2.572  0OB 1  H9   polymer 1 1 84  ? ? ? 
PRD_000810 H9  H9  H 0 1 N N N 7.062  2.000  -17.975 14.312  -6.382 0.963  0OB 1  H10  polymer 1 1 85  ? ? ? 
PRD_000810 H10 H10 H 0 1 N N N 7.107  7.547  -20.663 9.020   -0.389 -0.074 ASP 2  H    polymer 1 1 86  ? ? ? 
PRD_000810 H11 H11 H 0 1 N N N 8.827  8.343  -18.450 9.018   1.112  -2.590 ASP 2  HA   polymer 1 1 87  ? ? ? 
PRD_000810 H12 H12 H 0 1 N N N 9.884  9.815  -19.810 6.773   0.178  -3.225 ASP 2  HB2  polymer 1 1 88  ? ? ? 
PRD_000810 H13 H13 H 0 1 N N N 8.423  10.113 -20.812 8.075   -1.034 -3.294 ASP 2  HB3  polymer 1 1 89  ? ? ? 
PRD_000810 H14 H14 H 0 1 N N N 8.574  12.166 -17.538 5.394   -2.697 -1.422 ASP 2  HD2  polymer 1 1 90  ? ? ? 
PRD_000810 H15 H15 H 0 1 N N N 4.582  7.828  -17.059 6.747   4.116  -0.289 PRO 3  HA   polymer 1 1 91  ? ? ? 
PRD_000810 H16 H16 H 0 1 N N N 5.131  8.362  -14.389 4.534   4.764  -1.848 PRO 3  HB2  polymer 1 1 92  ? ? ? 
PRD_000810 H17 H17 H 0 1 N N N 5.428  6.797  -15.218 6.189   5.371  -2.182 PRO 3  HB3  polymer 1 1 93  ? ? ? 
PRD_000810 H18 H18 H 0 1 N N N 7.328  9.162  -14.920 4.762   2.947  -3.415 PRO 3  HG2  polymer 1 1 94  ? ? ? 
PRD_000810 H19 H19 H 0 1 N N N 7.583  7.459  -14.409 5.710   4.225  -4.246 PRO 3  HG3  polymer 1 1 95  ? ? ? 
PRD_000810 H20 H20 H 0 1 N N N 7.438  6.687  -16.710 7.802   3.397  -3.387 PRO 3  HD2  polymer 1 1 96  ? ? ? 
PRD_000810 H21 H21 H 0 1 N N N 8.560  8.090  -16.717 6.911   1.871  -3.673 PRO 3  HD3  polymer 1 1 97  ? ? ? 
PRD_000810 H22 H22 H 0 1 N N N 2.898  11.551 -16.727 3.624   2.270  2.173  PRO 4  HA   polymer 1 1 98  ? ? ? 
PRD_000810 H23 H23 H 0 1 N N N 0.386  10.521 -16.082 1.609   4.164  2.491  PRO 4  HB2  polymer 1 1 99  ? ? ? 
PRD_000810 H24 H24 H 0 1 N N N 1.035  10.639 -17.753 3.173   4.228  3.368  PRO 4  HB3  polymer 1 1 100 ? ? ? 
PRD_000810 H25 H25 H 0 1 N N N 0.996  8.282  -15.864 2.381   5.672  0.776  PRO 4  HG2  polymer 1 1 101 ? ? ? 
PRD_000810 H26 H26 H 0 1 N N N 0.604  8.351  -17.616 3.224   6.341  2.213  PRO 4  HG3  polymer 1 1 102 ? ? ? 
PRD_000810 H27 H27 H 0 1 N N N 2.861  8.435  -18.247 5.261   5.157  1.716  PRO 4  HD2  polymer 1 1 103 ? ? ? 
PRD_000810 H28 H28 H 0 1 N N N 2.994  7.446  -16.753 4.692   5.581  0.073  PRO 4  HD3  polymer 1 1 104 ? ? ? 
PRD_000810 H29 H29 H 0 1 N N N 2.622  9.000  -14.232 0.987   1.858  2.223  LEU 5  H    polymer 1 1 105 ? ? ? 
PRD_000810 H30 H30 H 0 1 N N N 2.608  11.081 -12.122 0.001   1.770  -0.552 LEU 5  HA   polymer 1 1 106 ? ? ? 
PRD_000810 H31 H31 H 0 1 N N N 0.498  8.910  -12.346 0.398   -0.672 1.233  LEU 5  HB2  polymer 1 1 107 ? ? ? 
PRD_000810 H32 H32 H 0 1 N N N 0.738  10.009 -10.945 -0.520  -0.673 -0.292 LEU 5  HB3  polymer 1 1 108 ? ? ? 
PRD_000810 H33 H33 H 0 1 N N N 0.239  11.282 -13.585 2.395   0.190  -0.056 LEU 5  HG   polymer 1 1 109 ? ? ? 
PRD_000810 H34 H34 H 0 0 N N N -2.205 10.960 -13.412 1.159   -2.455 -0.941 LEU 5  HD11 polymer 1 1 110 ? ? ? 
PRD_000810 H35 H35 H 0 0 N N N -1.328 9.421  -13.709 2.867   -2.009 -1.170 LEU 5  HD12 polymer 1 1 111 ? ? ? 
PRD_000810 H36 H36 H 0 0 N N N -1.945 9.799  -12.065 2.208   -2.195 0.473  LEU 5  HD13 polymer 1 1 112 ? ? ? 
PRD_000810 H37 H37 H 0 0 N N N -1.133 12.799 -12.195 1.131   1.156  -1.957 LEU 5  HD21 polymer 1 1 113 ? ? ? 
PRD_000810 H38 H38 H 0 0 N N N -0.800 11.770 -10.761 2.332   -0.028 -2.525 LEU 5  HD22 polymer 1 1 114 ? ? ? 
PRD_000810 H39 H39 H 0 0 N N N 0.546  12.634 -11.578 0.612   -0.476 -2.441 LEU 5  HD23 polymer 1 1 115 ? ? ? 
PRD_000810 H40 H40 H 0 1 N N N 3.336  10.424 -10.132 -2.381  0.525  -0.347 HIS 6  H    polymer 1 1 116 ? ? ? 
PRD_000810 H41 H41 H 0 1 N N N 3.998  7.642  -9.553  -3.624  1.098  2.233  HIS 6  HA   polymer 1 1 117 ? ? ? 
PRD_000810 H42 H42 H 0 1 N N N 6.468  8.218  -9.171  -4.354  2.629  -0.303 HIS 6  HB2  polymer 1 1 118 ? ? ? 
PRD_000810 H43 H43 H 0 1 N N N 5.910  7.927  -10.854 -5.323  2.627  1.190  HIS 6  HB3  polymer 1 1 119 ? ? ? 
PRD_000810 H44 H44 H 0 1 N N N 6.717  10.827 -8.510  -2.178  4.082  -0.207 HIS 6  HD1  polymer 1 1 120 ? ? ? 
PRD_000810 H45 H45 H 0 1 N N N 6.523  9.954  -12.584 -4.212  3.827  3.372  HIS 6  HD2  polymer 1 1 121 ? ? ? 
PRD_000810 H46 H46 H 0 1 N N N 7.613  12.872 -9.703  -1.083  5.779  1.262  HIS 6  HE1  polymer 1 1 122 ? ? ? 
PRD_000810 H47 H47 H 0 1 N N N 7.493  12.326 -12.176 -2.345  5.618  3.480  HIS 6  HE2  polymer 1 1 123 ? ? ? 
PRD_000810 H48 H48 H 0 1 N N N 5.381  7.527  -7.458  -6.253  0.709  1.787  SER 7  H    polymer 1 1 124 ? ? ? 
PRD_000810 H49 H49 H 0 1 N N N 3.996  9.081  -5.426  -6.659  -1.245 -0.345 SER 7  HA   polymer 1 1 125 ? ? ? 
PRD_000810 H50 H50 H 0 1 N N N 5.278  7.801  -3.802  -7.282  -3.070 1.162  SER 7  HB2  polymer 1 1 126 ? ? ? 
PRD_000810 H51 H51 H 0 1 N N N 4.601  6.715  -5.062  -5.617  -2.557 1.527  SER 7  HB3  polymer 1 1 127 ? ? ? 
PRD_000810 H52 H52 H 0 1 N N N 6.811  6.269  -4.586  -6.948  -2.734 3.503  SER 7  HG   polymer 1 1 128 ? ? ? 
PRD_000810 H53 H53 H 0 1 N N N 5.528  9.827  -3.503  -9.125  -2.221 0.129  TPO 8  H    polymer 1 1 129 ? ? ? 
PRD_000810 H54 H54 H 0 1 N N N 6.406  12.357 -4.227  -10.776 -0.232 1.489  TPO 8  HA   polymer 1 1 130 ? ? ? 
PRD_000810 H55 H55 H 0 1 N N N 7.253  10.716 -1.818  -12.114 0.261  -0.552 TPO 8  HB   polymer 1 1 131 ? ? ? 
PRD_000810 H56 H56 H 0 0 N N N 7.646  12.890 -0.713  -9.145  0.837  -0.951 TPO 8  HG21 polymer 1 1 132 ? ? ? 
PRD_000810 H57 H57 H 0 0 N N N 8.744  12.677 -2.118  -10.512 1.789  -1.581 TPO 8  HG22 polymer 1 1 133 ? ? ? 
PRD_000810 H58 H58 H 0 0 N N N 7.306  13.745 -2.255  -10.200 1.730  0.171  TPO 8  HG23 polymer 1 1 134 ? ? ? 
PRD_000810 H59 H59 H 0 0 N N N 6.001  10.629 0.872   -11.992 0.561  -4.030 TPO 8  HOP2 polymer 1 1 135 ? ? ? 
PRD_000810 H60 H60 H 0 0 N N N 2.839  10.608 -1.146  -12.338 -2.536 -4.537 TPO 8  HOP3 polymer 1 1 136 ? ? ? 
PRD_000810 H61 H61 H 0 1 N N N 8.032  13.244 -5.105  -13.259 -0.967 1.153  ALA 9  H    polymer 1 1 137 ? ? ? 
PRD_000810 H62 H62 H 0 1 N N N 10.408 11.558 -5.730  -13.516 -3.741 0.278  ALA 9  HA   polymer 1 1 138 ? ? ? 
PRD_000810 H63 H63 H 0 1 N N N 10.722 13.061 -7.664  -14.131 -2.909 3.150  ALA 9  HB1  polymer 1 1 139 ? ? ? 
PRD_000810 H64 H64 H 0 1 N N N 9.112  12.265 -7.687  -14.493 -4.496 2.429  ALA 9  HB2  polymer 1 1 140 ? ? ? 
PRD_000810 H65 H65 H 0 1 N N N 9.258  13.982 -7.181  -12.803 -3.980 2.641  ALA 9  HB3  polymer 1 1 141 ? ? ? 
PRD_000810 H66 H66 H 0 1 N N N ?      ?      ?       -16.075 -4.367 0.847  NH2 10 HN1  polymer 1 1 142 ? ? ? 
PRD_000810 H67 H67 H 0 1 N N N ?      ?      ?       -17.144 -3.130 0.459  NH2 10 HN2  polymer 1 1 143 ? ? ? 
# 
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_000810 C2  C3  SING N N 1   
PRD_000810 C2  C1  SING N N 2   
PRD_000810 C3  C4  SING N N 3   
PRD_000810 C1  O1  DOUB N N 4   
PRD_000810 C4  C5  DOUB Y N 5   
PRD_000810 C4  S1  SING Y N 6   
PRD_000810 C5  C6  SING Y N 7   
PRD_000810 S1  C7  SING Y N 8   
PRD_000810 C6  C7  DOUB Y N 9   
PRD_000810 C6  C11 SING Y N 10  
PRD_000810 C7  C8  SING Y N 11  
PRD_000810 C11 C10 DOUB Y N 12  
PRD_000810 C8  C9  DOUB Y N 13  
PRD_000810 C10 C9  SING Y N 14  
PRD_000810 C2  H1  SING N N 15  
PRD_000810 C2  H2  SING N N 16  
PRD_000810 C3  H3  SING N N 17  
PRD_000810 C3  H4  SING N N 18  
PRD_000810 C5  H5  SING N N 19  
PRD_000810 C8  H6  SING N N 20  
PRD_000810 C9  H7  SING N N 21  
PRD_000810 C10 H8  SING N N 22  
PRD_000810 C11 H9  SING N N 23  
PRD_000810 N1  C12 SING N N 24  
PRD_000810 N1  H10 SING N N 25  
PRD_000810 C12 C13 SING N N 26  
PRD_000810 C12 C14 SING N N 27  
PRD_000810 C12 H11 SING N N 28  
PRD_000810 C13 O2  DOUB N N 29  
PRD_000810 C14 C15 SING N N 30  
PRD_000810 C14 H12 SING N N 31  
PRD_000810 C14 H13 SING N N 32  
PRD_000810 C15 O3  DOUB N N 33  
PRD_000810 C15 O4  SING N N 34  
PRD_000810 O4  H14 SING N N 35  
PRD_000810 N2  C16 SING N N 36  
PRD_000810 N2  C20 SING N N 37  
PRD_000810 C16 C17 SING N N 38  
PRD_000810 C16 C18 SING N N 39  
PRD_000810 C16 H15 SING N N 40  
PRD_000810 C17 O5  DOUB N N 41  
PRD_000810 C18 C19 SING N N 42  
PRD_000810 C18 H16 SING N N 43  
PRD_000810 C18 H17 SING N N 44  
PRD_000810 C19 C20 SING N N 45  
PRD_000810 C19 H18 SING N N 46  
PRD_000810 C19 H19 SING N N 47  
PRD_000810 C20 H20 SING N N 48  
PRD_000810 C20 H21 SING N N 49  
PRD_000810 N3  C21 SING N N 50  
PRD_000810 N3  C25 SING N N 51  
PRD_000810 C21 C22 SING N N 52  
PRD_000810 C21 C23 SING N N 53  
PRD_000810 C21 H22 SING N N 54  
PRD_000810 C22 O6  DOUB N N 55  
PRD_000810 C23 C24 SING N N 56  
PRD_000810 C23 H23 SING N N 57  
PRD_000810 C23 H24 SING N N 58  
PRD_000810 C24 C25 SING N N 59  
PRD_000810 C24 H25 SING N N 60  
PRD_000810 C24 H26 SING N N 61  
PRD_000810 C25 H27 SING N N 62  
PRD_000810 C25 H28 SING N N 63  
PRD_000810 N4  C26 SING N N 64  
PRD_000810 N4  H29 SING N N 65  
PRD_000810 C26 C27 SING N N 66  
PRD_000810 C26 C28 SING N N 67  
PRD_000810 C26 H30 SING N N 68  
PRD_000810 C27 O7  DOUB N N 69  
PRD_000810 C28 C29 SING N N 70  
PRD_000810 C28 H31 SING N N 71  
PRD_000810 C28 H32 SING N N 72  
PRD_000810 C29 C30 SING N N 73  
PRD_000810 C29 C31 SING N N 74  
PRD_000810 C29 H33 SING N N 75  
PRD_000810 C30 H34 SING N N 76  
PRD_000810 C30 H35 SING N N 77  
PRD_000810 C30 H36 SING N N 78  
PRD_000810 C31 H37 SING N N 79  
PRD_000810 C31 H38 SING N N 80  
PRD_000810 C31 H39 SING N N 81  
PRD_000810 N5  C32 SING N N 82  
PRD_000810 N5  H40 SING N N 83  
PRD_000810 C32 C33 SING N N 84  
PRD_000810 C32 C34 SING N N 85  
PRD_000810 C32 H41 SING N N 86  
PRD_000810 C33 O8  DOUB N N 87  
PRD_000810 C34 C35 SING N N 88  
PRD_000810 C34 H42 SING N N 89  
PRD_000810 C34 H43 SING N N 90  
PRD_000810 C35 N6  SING Y N 91  
PRD_000810 C35 C36 DOUB Y N 92  
PRD_000810 N6  C37 DOUB Y N 93  
PRD_000810 N6  H44 SING N N 94  
PRD_000810 C36 N7  SING Y N 95  
PRD_000810 C36 H45 SING N N 96  
PRD_000810 C37 N7  SING Y N 97  
PRD_000810 C37 H46 SING N N 98  
PRD_000810 N7  H47 SING N N 99  
PRD_000810 N8  C38 SING N N 100 
PRD_000810 N8  H48 SING N N 101 
PRD_000810 C38 C39 SING N N 102 
PRD_000810 C38 C40 SING N N 103 
PRD_000810 C38 H49 SING N N 104 
PRD_000810 C39 O9  DOUB N N 105 
PRD_000810 C40 O10 SING N N 106 
PRD_000810 C40 H50 SING N N 107 
PRD_000810 C40 H51 SING N N 108 
PRD_000810 O10 H52 SING N N 109 
PRD_000810 N9  C41 SING N N 110 
PRD_000810 N9  H53 SING N N 111 
PRD_000810 C41 C42 SING N N 112 
PRD_000810 C41 C44 SING N N 113 
PRD_000810 C41 H54 SING N N 114 
PRD_000810 C42 C43 SING N N 115 
PRD_000810 C42 O11 SING N N 116 
PRD_000810 C42 H55 SING N N 117 
PRD_000810 C43 H56 SING N N 118 
PRD_000810 C43 H57 SING N N 119 
PRD_000810 C43 H58 SING N N 120 
PRD_000810 O11 P1  SING N N 121 
PRD_000810 P1  O12 DOUB N N 122 
PRD_000810 P1  O13 SING N N 123 
PRD_000810 P1  O14 SING N N 124 
PRD_000810 O13 H59 SING N N 125 
PRD_000810 O14 H60 SING N N 126 
PRD_000810 C44 O15 DOUB N N 127 
PRD_000810 N10 C45 SING N N 128 
PRD_000810 N10 H61 SING N N 129 
PRD_000810 C45 C46 SING N N 130 
PRD_000810 C45 C47 SING N N 131 
PRD_000810 C45 H62 SING N N 132 
PRD_000810 C46 O16 DOUB N N 133 
PRD_000810 C47 H63 SING N N 134 
PRD_000810 C47 H64 SING N N 135 
PRD_000810 C47 H65 SING N N 136 
PRD_000810 N11 H66 SING N N 137 
PRD_000810 N11 H67 SING N N 138 
PRD_000810 C1  N1  SING N N 139 
PRD_000810 C13 N2  SING N N 140 
PRD_000810 C17 N3  SING N N 141 
PRD_000810 C22 N4  SING N N 142 
PRD_000810 C27 N5  SING N N 143 
PRD_000810 C33 N8  SING N N 144 
PRD_000810 C39 N9  SING N N 145 
PRD_000810 C44 N10 SING N N 146 
PRD_000810 C46 N11 SING N N 147 
# 
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_000810 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4N(C(=O)C3N(C(=O)C(NC(=O)CCc2sc1ccccc1c2)CC(=O)O)CCC3)CCC4)CC(C)C)Cc5[nH+]cnc5)CO)C(OP(=O)(O)O)C)C"                                                                                                                                                                                                                                                                                                                                     
PRD_000810 InChI            InChI                1.03  "InChI=1S/C47H66N11O16PS/c1-24(2)17-30(41(64)53-31(19-28-21-49-23-50-28)42(65)55-33(22-59)43(66)56-39(26(4)74-75(71,72)73)45(68)51-25(3)40(48)63)54-44(67)34-10-7-15-57(34)47(70)35-11-8-16-58(35)46(69)32(20-38(61)62)52-37(60)14-13-29-18-27-9-5-6-12-36(27)76-29/h5-6,9,12,18,21,23-26,30-35,39,59H,7-8,10-11,13-17,19-20,22H2,1-4H3,(H2,48,63)(H,49,50)(H,51,68)(H,52,60)(H,53,64)(H,54,67)(H,55,65)(H,56,66)(H,61,62)(H2,71,72,73)/p+1/t25-,26+,30+,31-,32-,33-,34+,35-,39+/m0/s1" 
PRD_000810 InChIKey         InChI                1.03  XTJZQTJCFILCBJ-GGPCFROHSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_000810 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)CCc3sc4ccccc4c3)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(=O)N[C@@H](C)C(N)=O"                                                                                                                                                                                                                                                                                         
PRD_000810 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)[CH](CC(O)=O)NC(=O)CCc3sc4ccccc4c3)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(=O)N[CH](C)C(N)=O"                                                                                                                                                                                                                                                                                                         
PRD_000810 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)CCc4cc5ccccc5s4)OP(=O)(O)O"                                                                                                                                                                                                                                                                                              
PRD_000810 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(C)C(=O)N)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)CCc4cc5ccccc5s4"                                                                                                                                                                                                                                                                                                                                      
# 
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_000810 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[3-(1-benzothiophen-2-yl)propanoyl]-L-alpha-aspartyl-L-prolyl-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-alaninamide"                                                                                                                                                                                                                                                                             
PRD_000810 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-4-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phosphonooxy-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-3-[3-(1-benzothiophen-2-yl)propanoylamino]-4-oxidanylidene-butanoic acid" 
# 
