data_PRDCC_001111
# 
_chem_comp.id                                    PRD_001111 
_chem_comp.name                                  "peptide ligand" 
_chem_comp.formula                               "C35 H50 Cl2 N6 O10" 
_chem_comp.formula_weight                        785.712 
_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_001111 C1  C1  C  0 1 N N N -14.148 1.368  29.378 8.449  0.899  -0.412 ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_001111 O1  O1  O  0 1 N N N -13.835 1.713  30.502 8.130  0.709  0.743  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_001111 C2  C2  C  0 1 N N N -15.035 0.134  29.141 9.607  1.807  -0.734 ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_001111 N1  N1  N  0 1 N N N -13.746 1.957  28.290 7.770  0.293  -1.406 GLN 2 N    polymer 1 1 4   ? ? ? 
PRD_001111 C3  C3  C  0 1 N N S -12.873 3.100  28.115 6.648  -0.594 -1.093 GLN 2 CA   polymer 1 1 5   ? ? ? 
PRD_001111 C4  C4  C  0 1 N N N -13.283 4.349  28.853 5.590  0.178  -0.348 GLN 2 C    polymer 1 1 6   ? ? ? 
PRD_001111 O2  O2  O  0 1 N N N -14.330 4.821  28.622 5.877  1.215  0.212  GLN 2 O    polymer 1 1 7   ? ? ? 
PRD_001111 C5  C5  C  0 1 N N N -12.617 3.443  26.659 7.141  -1.753 -0.223 GLN 2 CB   polymer 1 1 8   ? ? ? 
PRD_001111 C6  C6  C  0 1 N N N -11.470 4.502  26.458 8.123  -2.609 -1.024 GLN 2 CG   polymer 1 1 9   ? ? ? 
PRD_001111 C7  C7  C  0 1 N N N -10.087 4.218  27.096 8.609  -3.750 -0.168 GLN 2 CD   polymer 1 1 10  ? ? ? 
PRD_001111 O3  O3  O  0 1 N N N -9.495  4.916  28.005 8.209  -3.866 0.971  GLN 2 OE1  polymer 1 1 11  ? ? ? 
PRD_001111 N2  N2  N  0 1 N N N -9.514  3.231  26.666 9.488  -4.641 -0.667 GLN 2 NE2  polymer 1 1 12  ? ? ? 
PRD_001111 N3  N3  N  0 1 N N N -12.348 4.783  29.710 4.324  -0.284 -0.304 ALC 3 N    polymer 1 1 13  ? ? ? 
PRD_001111 C8  C8  C  0 1 N N S -12.500 6.004  30.548 3.295  0.467  0.420  ALC 3 CA   polymer 1 1 14  ? ? ? 
PRD_001111 C9  C9  C  0 1 N N N -11.878 7.192  29.752 2.197  -0.472 0.849  ALC 3 C    polymer 1 1 15  ? ? ? 
PRD_001111 O4  O4  O  0 1 N N N -10.984 7.069  28.869 2.267  -1.652 0.578  ALC 3 O    polymer 1 1 16  ? ? ? 
PRD_001111 C10 C10 C  0 1 N N N -11.739 5.830  31.889 2.714  1.547  -0.495 ALC 3 CB   polymer 1 1 17  ? ? ? 
PRD_001111 C11 C11 C  0 1 N N N -12.265 4.559  32.650 3.801  2.570  -0.830 ALC 3 CG   polymer 1 1 18  ? ? ? 
PRD_001111 C12 C12 C  0 1 N N N -11.323 4.206  33.835 3.256  3.580  -1.842 ALC 3 CD2  polymer 1 1 19  ? ? ? 
PRD_001111 C13 C13 C  0 1 N N N -11.911 3.020  34.514 4.343  4.603  -2.178 ALC 3 CE2  polymer 1 1 20  ? ? ? 
PRD_001111 C14 C14 C  0 1 N N N -13.067 3.588  35.295 4.764  5.336  -0.902 ALC 3 CZ   polymer 1 1 21  ? ? ? 
PRD_001111 C15 C15 C  0 1 N N N -14.214 3.964  34.302 5.309  4.327  0.109  ALC 3 CE1  polymer 1 1 22  ? ? ? 
PRD_001111 C16 C16 C  0 1 N N N -13.808 4.654  32.962 4.222  3.303  0.445  ALC 3 CD1  polymer 1 1 23  ? ? ? 
PRD_001111 N4  N4  N  0 1 N N N -12.406 8.334  30.145 1.138  0.000  1.536  ASP 4 N    polymer 1 1 24  ? ? ? 
PRD_001111 C17 C17 C  0 1 N N S -12.054 9.670  29.629 0.020  -0.890 1.860  ASP 4 CA   polymer 1 1 25  ? ? ? 
PRD_001111 C18 C18 C  0 1 N N N -10.905 10.238 30.494 -0.903 -0.990 0.673  ASP 4 C    polymer 1 1 26  ? ? ? 
PRD_001111 O5  O5  O  0 1 N N N -10.900 10.094 31.706 -0.652 -0.379 -0.344 ASP 4 O    polymer 1 1 27  ? ? ? 
PRD_001111 C19 C19 C  0 1 N N N -13.194 10.609 29.791 -0.748 -0.328 3.058  ASP 4 CB   polymer 1 1 28  ? ? ? 
PRD_001111 C20 C20 C  0 1 N N N -14.398 10.233 29.003 0.132  -0.362 4.280  ASP 4 CG   polymer 1 1 29  ? ? ? 
PRD_001111 O6  O6  O  0 1 N N N -14.373 9.336  28.084 1.283  -0.716 4.186  ASP 4 OD1  polymer 1 1 30  ? ? ? 
PRD_001111 O7  O7  O  0 1 N N N -15.398 10.873 29.360 -0.363 0.000  5.474  ASP 4 OD2  polymer 1 1 31  ? ? ? 
PRD_001111 N5  N5  N  0 1 N N N -9.929  10.917 29.882 -2.007 -1.760 0.742  LEU 5 N    polymer 1 1 32  ? ? ? 
PRD_001111 C21 C21 C  0 1 N N S -8.785  11.787 30.606 -2.961 -1.773 -0.371 LEU 5 CA   polymer 1 1 33  ? ? ? 
PRD_001111 C22 C22 C  0 1 N N N -9.335  12.911 31.330 -4.339 -2.085 0.153  LEU 5 C    polymer 1 1 34  ? ? ? 
PRD_001111 O8  O8  O  0 1 N N N -8.808  13.271 32.377 -4.470 -2.648 1.219  LEU 5 O    polymer 1 1 35  ? ? ? 
PRD_001111 C23 C23 C  0 1 N N N -7.621  12.265 29.726 -2.546 -2.842 -1.384 LEU 5 CB   polymer 1 1 36  ? ? ? 
PRD_001111 C24 C24 C  0 1 N N N -6.599  11.206 29.251 -3.504 -2.812 -2.577 LEU 5 CG   polymer 1 1 37  ? ? ? 
PRD_001111 C25 C25 C  0 1 N N N -5.841  11.622 27.996 -3.341 -1.490 -3.330 LEU 5 CD1  polymer 1 1 38  ? ? ? 
PRD_001111 C26 C26 C  0 1 N N N -5.712  10.688 30.370 -3.185 -3.977 -3.517 LEU 5 CD2  polymer 1 1 39  ? ? ? 
PRD_001111 N6  N6  N  0 1 N N N -10.331 13.589 30.796 -5.426 -1.738 -0.564 ZCL 6 N    polymer 1 1 40  ? ? ? 
PRD_001111 O9  O9  O  0 1 N N N -13.391 14.104 31.274 -6.500 -4.110 -0.864 ZCL 6 O    polymer 1 1 41  ? ? ? 
PRD_001111 CL1 CL1 CL 0 0 N N N -5.507  16.525 27.966 -6.186 4.660  0.824  ZCL 6 CLZ  polymer 1 1 42  ? ? ? 
PRD_001111 C27 C27 C  0 1 Y N N -7.347  17.172 29.984 -7.517 2.332  1.191  ZCL 6 CE2  polymer 1 1 43  ? ? ? 
PRD_001111 C28 C28 C  0 1 Y N N -8.088  15.803 28.089 -6.120 2.458  -0.752 ZCL 6 CE1  polymer 1 1 44  ? ? ? 
PRD_001111 CL2 CL2 CL 0 0 N N N -7.803  15.045 26.635 -5.011 3.343  -1.752 ZCL 6 CLE1 polymer 1 1 45  ? ? ? 
PRD_001111 C29 C29 C  0 1 Y N N -8.663  17.020 30.494 -7.878 1.042  0.847  ZCL 6 CD2  polymer 1 1 46  ? ? ? 
PRD_001111 C30 C30 C  0 1 Y N N -9.347  15.682 28.574 -6.473 1.163  -1.088 ZCL 6 CD1  polymer 1 1 47  ? ? ? 
PRD_001111 C31 C31 C  0 1 N N N -11.091 16.085 30.288 -7.740 -0.952 -0.659 ZCL 6 CB   polymer 1 1 48  ? ? ? 
PRD_001111 C32 C32 C  0 1 N N N -12.356 14.343 31.982 -7.221 -3.345 -0.269 ZCL 6 C    polymer 1 1 49  ? ? ? 
PRD_001111 C33 C33 C  0 1 Y N N -7.057  16.515 28.746 -6.639 3.040  0.393  ZCL 6 CZ   polymer 1 1 50  ? ? ? 
PRD_001111 C34 C34 C  0 1 Y N N -9.672  16.291 29.799 -7.356 0.458  -0.292 ZCL 6 CG   polymer 1 1 51  ? ? ? 
PRD_001111 C35 C35 C  0 1 N N S -11.007 14.833 31.271 -6.766 -1.933 -0.004 ZCL 6 CA   polymer 1 1 52  ? ? ? 
PRD_001111 O10 O10 O  0 1 N Y N -12.339 14.160 33.254 -8.426 -3.753 0.157  ZCL 6 OXT  polymer 1 1 53  ? ? ? 
PRD_001111 H1  H1  H  0 1 N N N -15.297 -0.321 30.108 10.528 1.224  -0.766 ACE 1 H1   polymer 1 1 54  ? ? ? 
PRD_001111 H2  H2  H  0 1 N N N -15.954 0.438  28.618 9.441  2.278  -1.703 ACE 1 H2   polymer 1 1 55  ? ? ? 
PRD_001111 H3  H3  H  0 1 N N N -14.489 -0.598 28.528 9.691  2.576  0.034  ACE 1 H3   polymer 1 1 56  ? ? ? 
PRD_001111 H4  H4  H  0 1 N N N -14.094 1.558  27.441 8.025  0.445  -2.330 GLN 2 H    polymer 1 1 57  ? ? ? 
PRD_001111 H5  H5  H  0 1 N N N -11.896 2.813  28.530 6.227  -0.988 -2.018 GLN 2 HA   polymer 1 1 58  ? ? ? 
PRD_001111 H6  H6  H  0 1 N N N -12.337 2.521  26.128 7.641  -1.356 0.660  GLN 2 HB2  polymer 1 1 59  ? ? ? 
PRD_001111 H7  H7  H  0 1 N N N -13.545 3.848  26.228 6.292  -2.364 0.083  GLN 2 HB3  polymer 1 1 60  ? ? ? 
PRD_001111 H8  H8  H  0 1 N N N -11.313 4.610  25.375 7.623  -3.006 -1.908 GLN 2 HG2  polymer 1 1 61  ? ? ? 
PRD_001111 H9  H9  H  0 1 N N N -11.830 5.455  26.873 8.972  -1.998 -1.331 GLN 2 HG3  polymer 1 1 62  ? ? ? 
PRD_001111 H10 H10 H  0 0 N N N -8.611  2.984  27.019 9.808  -4.549 -1.578 GLN 2 HE21 polymer 1 1 63  ? ? ? 
PRD_001111 H11 H11 H  0 0 N N N -9.947  2.669  25.961 9.801  -5.376 -0.116 GLN 2 HE22 polymer 1 1 64  ? ? ? 
PRD_001111 H12 H12 H  0 1 N N N -11.501 4.257  29.791 4.095  -1.113 -0.752 ALC 3 H    polymer 1 1 65  ? ? ? 
PRD_001111 H13 H13 H  0 1 N N N -13.562 6.208  30.747 3.738  0.935  1.299  ALC 3 HA   polymer 1 1 66  ? ? ? 
PRD_001111 H14 H14 H  0 1 N N N -10.665 5.713  31.685 2.351  1.088  -1.414 ALC 3 HB2  polymer 1 1 67  ? ? ? 
PRD_001111 H15 H15 H  0 1 N N N -11.898 6.720  32.515 1.889  2.047  0.013  ALC 3 HB3  polymer 1 1 68  ? ? ? 
PRD_001111 H16 H16 H  0 1 N N N -12.164 3.729  31.936 4.663  2.058  -1.257 ALC 3 HG   polymer 1 1 69  ? ? ? 
PRD_001111 H17 H17 H  0 0 N N N -10.317 3.967  33.460 2.955  3.058  -2.750 ALC 3 HD23 polymer 1 1 70  ? ? ? 
PRD_001111 H18 H18 H  0 0 N N N -11.263 5.052  34.536 2.393  4.093  -1.416 ALC 3 HD22 polymer 1 1 71  ? ? ? 
PRD_001111 H19 H19 H  0 0 N N N -12.261 2.281  33.778 5.205  4.091  -2.604 ALC 3 HE23 polymer 1 1 72  ? ? ? 
PRD_001111 H20 H20 H  0 0 N N N -11.178 2.550  35.186 3.954  5.323  -2.899 ALC 3 HE22 polymer 1 1 73  ? ? ? 
PRD_001111 H21 H21 H  0 1 N N N -13.431 2.838  36.013 5.539  6.065  -1.142 ALC 3 HZ3  polymer 1 1 74  ? ? ? 
PRD_001111 H22 H22 H  0 1 N N N -12.739 4.487  35.838 3.902  5.849  -0.476 ALC 3 HZ2  polymer 1 1 75  ? ? ? 
PRD_001111 H23 H23 H  0 0 N N N -14.747 3.036  34.047 6.172  3.814  -0.317 ALC 3 HE13 polymer 1 1 76  ? ? ? 
PRD_001111 H24 H24 H  0 0 N N N -14.897 4.646  34.830 5.610  4.849  1.018  ALC 3 HE12 polymer 1 1 77  ? ? ? 
PRD_001111 H25 H25 H  0 0 N N N -14.087 5.716  33.018 3.360  3.816  0.872  ALC 3 HD12 polymer 1 1 78  ? ? ? 
PRD_001111 H26 H26 H  0 0 N N N -14.360 4.173  32.141 4.611  2.584  1.166  ALC 3 HD13 polymer 1 1 79  ? ? ? 
PRD_001111 H27 H27 H  0 1 N N N -13.108 8.291  30.856 1.115  0.929  1.815  ASP 4 H    polymer 1 1 80  ? ? ? 
PRD_001111 H28 H28 H  0 1 N N N -11.740 9.615  28.576 0.404  -1.880 2.107  ASP 4 HA   polymer 1 1 81  ? ? ? 
PRD_001111 H29 H29 H  0 1 N N N -13.471 10.638 30.855 -1.042 0.701  2.851  ASP 4 HB2  polymer 1 1 82  ? ? ? 
PRD_001111 H30 H30 H  0 1 N N N -12.868 11.609 29.470 -1.639 -0.931 3.234  ASP 4 HB3  polymer 1 1 83  ? ? ? 
PRD_001111 H31 H31 H  0 1 N N N -16.150 10.599 28.848 0.240  -0.038 6.230  ASP 4 HD2  polymer 1 1 84  ? ? ? 
PRD_001111 H32 H32 H  0 1 N N N -9.908  10.881 28.883 -2.171 -2.304 1.527  LEU 5 H    polymer 1 1 85  ? ? ? 
PRD_001111 H33 H33 H  0 1 N N N -8.341  11.112 31.353 -2.968 -0.797 -0.855 LEU 5 HA   polymer 1 1 86  ? ? ? 
PRD_001111 H34 H34 H  0 1 N N N -8.056  12.728 28.828 -1.531 -2.642 -1.728 LEU 5 HB2  polymer 1 1 87  ? ? ? 
PRD_001111 H35 H35 H  0 1 N N N -7.067  13.024 30.298 -2.584 -3.824 -0.913 LEU 5 HB3  polymer 1 1 88  ? ? ? 
PRD_001111 H36 H36 H  0 1 N N N -7.208  10.343 28.945 -4.530 -2.903 -2.221 LEU 5 HG   polymer 1 1 89  ? ? ? 
PRD_001111 H37 H37 H  0 0 N N N -5.134  10.828 27.714 -4.070 -1.440 -4.138 LEU 5 HD11 polymer 1 1 90  ? ? ? 
PRD_001111 H38 H38 H  0 0 N N N -6.554  11.787 27.175 -3.501 -0.659 -2.643 LEU 5 HD12 polymer 1 1 91  ? ? ? 
PRD_001111 H39 H39 H  0 0 N N N -5.288  12.552 28.193 -2.334 -1.430 -3.744 LEU 5 HD13 polymer 1 1 92  ? ? ? 
PRD_001111 H40 H40 H  0 0 N N N -5.011  9.942  29.967 -3.301 -4.918 -2.981 LEU 5 HD21 polymer 1 1 93  ? ? ? 
PRD_001111 H41 H41 H  0 0 N N N -5.146  11.524 30.806 -3.867 -3.955 -4.366 LEU 5 HD22 polymer 1 1 94  ? ? ? 
PRD_001111 H42 H42 H  0 0 N N N -6.336  10.223 31.147 -2.159 -3.886 -3.872 LEU 5 HD23 polymer 1 1 95  ? ? ? 
PRD_001111 H43 H43 H  0 1 N N N -10.689 13.213 29.942 -5.322 -1.359 -1.451 ZCL 6 H    polymer 1 1 96  ? ? ? 
PRD_001111 H44 H44 H  0 1 N N N -6.601  17.755 30.505 -7.925 2.787  2.082  ZCL 6 HE2  polymer 1 1 97  ? ? ? 
PRD_001111 H45 H45 H  0 1 N N N -8.909  17.473 31.443 -8.568 0.491  1.469  ZCL 6 HD2  polymer 1 1 98  ? ? ? 
PRD_001111 H46 H46 H  0 1 N N N -10.092 15.124 28.026 -6.069 0.708  -1.980 ZCL 6 HD1  polymer 1 1 99  ? ? ? 
PRD_001111 H47 H47 H  0 1 N N N -11.449 16.976 30.825 -8.752 -1.156 -0.308 ZCL 6 HB3  polymer 1 1 100 ? ? ? 
PRD_001111 H48 H48 H  0 1 N N N -11.764 15.871 29.445 -7.701 -1.069 -1.742 ZCL 6 HB2  polymer 1 1 101 ? ? ? 
PRD_001111 H49 H49 H  0 1 N N N -10.385 15.192 32.104 -6.739 -1.755 1.071  ZCL 6 HA   polymer 1 1 102 ? ? ? 
PRD_001111 H50 H50 H  0 1 N Y N -13.185 13.836 33.539 -8.674 -4.667 -0.036 ZCL 6 HXT  polymer 1 1 103 ? ? ? 
# 
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_001111 C1  O1  DOUB N N 1   
PRD_001111 C1  C2  SING N N 2   
PRD_001111 C2  H1  SING N N 3   
PRD_001111 C2  H2  SING N N 4   
PRD_001111 C2  H3  SING N N 5   
PRD_001111 N1  C3  SING N N 6   
PRD_001111 N1  H4  SING N N 7   
PRD_001111 C3  C4  SING N N 8   
PRD_001111 C3  C5  SING N N 9   
PRD_001111 C3  H5  SING N N 10  
PRD_001111 C4  O2  DOUB N N 11  
PRD_001111 C5  C6  SING N N 12  
PRD_001111 C5  H6  SING N N 13  
PRD_001111 C5  H7  SING N N 14  
PRD_001111 C6  C7  SING N N 15  
PRD_001111 C6  H8  SING N N 16  
PRD_001111 C6  H9  SING N N 17  
PRD_001111 C7  O3  DOUB N N 18  
PRD_001111 C7  N2  SING N N 19  
PRD_001111 N2  H10 SING N N 20  
PRD_001111 N2  H11 SING N N 21  
PRD_001111 N3  C8  SING N N 22  
PRD_001111 N3  H12 SING N N 23  
PRD_001111 C8  C9  SING N N 24  
PRD_001111 C8  C10 SING N N 25  
PRD_001111 C8  H13 SING N N 26  
PRD_001111 C9  O4  DOUB N N 27  
PRD_001111 C10 C11 SING N N 28  
PRD_001111 C10 H14 SING N N 29  
PRD_001111 C10 H15 SING N N 30  
PRD_001111 C11 C12 SING N N 31  
PRD_001111 C11 C16 SING N N 32  
PRD_001111 C11 H16 SING N N 33  
PRD_001111 C12 C13 SING N N 34  
PRD_001111 C12 H17 SING N N 35  
PRD_001111 C12 H18 SING N N 36  
PRD_001111 C13 C14 SING N N 37  
PRD_001111 C13 H19 SING N N 38  
PRD_001111 C13 H20 SING N N 39  
PRD_001111 C14 C15 SING N N 40  
PRD_001111 C14 H21 SING N N 41  
PRD_001111 C14 H22 SING N N 42  
PRD_001111 C15 C16 SING N N 43  
PRD_001111 C15 H23 SING N N 44  
PRD_001111 C15 H24 SING N N 45  
PRD_001111 C16 H25 SING N N 46  
PRD_001111 C16 H26 SING N N 47  
PRD_001111 N4  C17 SING N N 48  
PRD_001111 N4  H27 SING N N 49  
PRD_001111 C17 C18 SING N N 50  
PRD_001111 C17 C19 SING N N 51  
PRD_001111 C17 H28 SING N N 52  
PRD_001111 C18 O5  DOUB N N 53  
PRD_001111 C19 C20 SING N N 54  
PRD_001111 C19 H29 SING N N 55  
PRD_001111 C19 H30 SING N N 56  
PRD_001111 C20 O6  DOUB N N 57  
PRD_001111 C20 O7  SING N N 58  
PRD_001111 O7  H31 SING N N 59  
PRD_001111 N5  C21 SING N N 60  
PRD_001111 N5  H32 SING N N 61  
PRD_001111 C21 C22 SING N N 62  
PRD_001111 C21 C23 SING N N 63  
PRD_001111 C21 H33 SING N N 64  
PRD_001111 C22 O8  DOUB N N 65  
PRD_001111 C23 C24 SING N N 66  
PRD_001111 C23 H34 SING N N 67  
PRD_001111 C23 H35 SING N N 68  
PRD_001111 C24 C25 SING N N 69  
PRD_001111 C24 C26 SING N N 70  
PRD_001111 C24 H36 SING N N 71  
PRD_001111 C25 H37 SING N N 72  
PRD_001111 C25 H38 SING N N 73  
PRD_001111 C25 H39 SING N N 74  
PRD_001111 C26 H40 SING N N 75  
PRD_001111 C26 H41 SING N N 76  
PRD_001111 C26 H42 SING N N 77  
PRD_001111 N6  C35 SING N N 78  
PRD_001111 N6  H43 SING N N 79  
PRD_001111 O9  C32 DOUB N N 80  
PRD_001111 CL1 C33 SING N N 81  
PRD_001111 C33 C27 DOUB Y N 82  
PRD_001111 C27 C29 SING Y N 83  
PRD_001111 C27 H44 SING N N 84  
PRD_001111 CL2 C28 SING N N 85  
PRD_001111 C28 C30 DOUB Y N 86  
PRD_001111 C28 C33 SING Y N 87  
PRD_001111 C34 C29 DOUB Y N 88  
PRD_001111 C29 H45 SING N N 89  
PRD_001111 C30 C34 SING Y N 90  
PRD_001111 C30 H46 SING N N 91  
PRD_001111 C34 C31 SING N N 92  
PRD_001111 C31 C35 SING N N 93  
PRD_001111 C31 H47 SING N N 94  
PRD_001111 C31 H48 SING N N 95  
PRD_001111 C35 C32 SING N N 96  
PRD_001111 C35 H49 SING N N 97  
PRD_001111 C32 O10 SING N N 98  
PRD_001111 O10 H50 SING N N 99  
PRD_001111 C1  N1  SING N N 100 
PRD_001111 C4  N3  SING N N 101 
PRD_001111 C9  N4  SING N N 102 
PRD_001111 C18 N5  SING N N 103 
PRD_001111 C22 N6  SING N N 104 
# 
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_001111 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)CC(C)C)Cc2ccc(Cl)c(Cl)c2"                                                                                                                                                                                                                                     
PRD_001111 InChI            InChI                1.03  "InChI=1S/C35H50Cl2N6O10/c1-18(2)13-25(32(49)43-28(35(52)53)16-21-9-10-22(36)23(37)14-21)40-34(51)27(17-30(46)47)42-33(50)26(15-20-7-5-4-6-8-20)41-31(48)24(39-19(3)44)11-12-29(38)45/h9-10,14,18,20,24-28H,4-8,11-13,15-17H2,1-3H3,(H2,38,45)(H,39,44)(H,40,51)(H,41,48)(H,42,50)(H,43,49)(H,46,47)(H,52,53)/t24-,25?,26?,27-,28+/m0/s1" 
PRD_001111 InChIKey         InChI                1.03  YLRVTSLLDHNFFK-NGTCRZMDSA-N                                                                                                                                                                                                                                                                                                               
PRD_001111 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(O)=O"                                                                                                                                                                                                                
PRD_001111 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](CCC(N)=O)NC(C)=O)C(=O)N[CH](Cc2ccc(Cl)c(Cl)c2)C(O)=O"                                                                                                                                                                                                                      
PRD_001111 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(c(c1)Cl)Cl)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(=O)N)NC(=O)C"                                                                                                                                                                                                               
PRD_001111 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1ccc(c(c1)Cl)Cl)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)C(CCC(=O)N)NC(=O)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_001111 "SYSTEMATIC NAME" ACDLabs              12.01 N~2~-acetyl-L-glutaminyl-3-cyclohexyl-L-alanyl-L-alpha-aspartyl-L-leucyl-3,4-dichloro-L-phenylalanine                                                                                                                                                                         
PRD_001111 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(3,4-dichlorophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid" 
# 
