data_PRDCC_002525
# 
_chem_comp.id                                    PRD_002525 
_chem_comp.name                                  "PPI-YD5-NLE-7T2-SER-7T2-DPP-GLY-NH2 inhibitor" 
_chem_comp.formula                               "C43 H59 Cl2 N9 O10" 
_chem_comp.formula_weight                        932.889 
_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_002525 C1  C1  C  0 1 N N N 13.935 33.800 -31.467 3.448  -4.121 -0.446 PPI 1 C1  polymer 1 1 1   ? ? ? 
PRD_002525 C2  C2  C  0 1 N N N 13.699 34.344 -32.882 2.640  -5.262 0.115  PPI 1 C2  polymer 1 1 2   ? ? ? 
PRD_002525 C3  C3  C  0 1 N N N 14.808 33.927 -33.862 3.443  -5.968 1.209  PPI 1 C3  polymer 1 1 3   ? ? ? 
PRD_002525 O1  O1  O  0 1 N N N 13.535 32.656 -31.243 4.502  -3.814 0.070  PPI 1 O1  polymer 1 1 4   ? ? ? 
PRD_002525 C4  C4  C  0 1 N N N 17.232 36.475 -29.786 -0.667 -3.478 -1.472 YD5 2 C4  polymer 1 1 5   ? ? ? 
PRD_002525 O2  O2  O  0 1 N N N 14.578 31.888 -28.230 4.167  -1.738 0.116  YD5 2 O   polymer 1 1 6   ? ? ? 
PRD_002525 O3  O3  O  0 1 N N N 16.838 37.474 -29.191 -0.951 -3.390 -2.648 YD5 2 O5  polymer 1 1 7   ? ? ? 
PRD_002525 C5  C5  C  0 1 N N S 14.833 34.111 -29.108 3.793  -2.358 -2.138 YD5 2 CA  polymer 1 1 8   ? ? ? 
PRD_002525 C6  C6  C  0 1 N N N 15.214 32.636 -28.967 4.258  -1.423 -1.052 YD5 2 C   polymer 1 1 9   ? ? ? 
PRD_002525 C7  C7  C  0 1 N N N 13.858 34.642 -28.033 2.921  -1.592 -3.136 YD5 2 C41 polymer 1 1 10  ? ? ? 
PRD_002525 N1  N1  N  0 1 N N N 14.554 34.535 -30.504 3.004  -3.446 -1.524 YD5 2 N   polymer 1 1 11  ? ? ? 
PRD_002525 C8  C8  C  0 1 N N N 16.532 36.030 -31.068 0.674  -4.019 -1.049 YD5 2 C32 polymer 1 1 12  ? ? ? 
PRD_002525 C9  C9  C  0 1 N N N 15.002 35.903 -30.864 1.702  -3.756 -2.151 YD5 2 C33 polymer 1 1 13  ? ? ? 
PRD_002525 N2  N2  N  0 1 N N N 16.265 32.233 -29.687 4.784  -0.212 -1.408 NLE 3 N   polymer 1 1 14  ? ? ? 
PRD_002525 C10 C10 C  0 1 N N S 16.816 30.884 -29.720 5.216  0.646  -0.281 NLE 3 CA  polymer 1 1 15  ? ? ? 
PRD_002525 C11 C11 C  0 1 N N N 18.097 30.817 -28.858 4.377  1.897  -0.279 NLE 3 C   polymer 1 1 16  ? ? ? 
PRD_002525 O4  O4  O  0 1 N N N 18.691 31.870 -28.634 4.009  2.392  -1.324 NLE 3 O   polymer 1 1 17  ? ? ? 
PRD_002525 C12 C12 C  0 1 N N N 16.917 30.371 -31.179 6.691  1.017  -0.454 NLE 3 CB  polymer 1 1 18  ? ? ? 
PRD_002525 C13 C13 C  0 1 N N N 16.404 31.333 -32.270 7.550  -0.245 -0.352 NLE 3 CG  polymer 1 1 19  ? ? ? 
PRD_002525 C14 C14 C  0 1 N N N 17.004 31.026 -33.649 9.024  0.126  -0.525 NLE 3 CD  polymer 1 1 20  ? ? ? 
PRD_002525 C15 C15 C  0 1 N N N 17.024 29.524 -33.957 9.883  -1.136 -0.424 NLE 3 CE  polymer 1 1 21  ? ? ? 
PRD_002525 N3  N3  N  0 1 N N N 18.555 29.633 -28.360 4.036  2.463  0.911  7T2 4 N   polymer 1 1 22  ? ? ? 
PRD_002525 C16 C16 C  0 1 N N N 19.743 30.285 -26.221 1.976  3.483  1.689  7T2 4 C   polymer 1 1 23  ? ? ? 
PRD_002525 O5  O5  O  0 1 N N N 20.376 31.337 -26.127 2.010  2.777  2.674  7T2 4 O   polymer 1 1 24  ? ? ? 
PRD_002525 C17 C17 C  0 1 N N S 19.771 29.465 -27.525 3.209  3.685  0.846  7T2 4 CA  polymer 1 1 25  ? ? ? 
PRD_002525 C18 C18 C  0 1 N N N 21.068 29.604 -28.361 2.801  3.953  -0.604 7T2 4 CB  polymer 1 1 26  ? ? ? 
PRD_002525 C19 C19 C  0 1 Y N N 21.121 28.731 -29.600 1.660  3.044  -0.980 7T2 4 CG  polymer 1 1 27  ? ? ? 
PRD_002525 C20 C20 C  0 1 Y N N 21.478 27.369 -29.496 1.857  1.677  -1.046 7T2 4 CD1 polymer 1 1 28  ? ? ? 
PRD_002525 C21 C21 C  0 1 Y N N 20.812 29.277 -30.864 0.414  3.577  -1.255 7T2 4 CD2 polymer 1 1 29  ? ? ? 
PRD_002525 C22 C22 C  0 1 Y N N 21.526 26.561 -30.649 0.809  0.843  -1.386 7T2 4 CE1 polymer 1 1 30  ? ? ? 
PRD_002525 C23 C23 C  0 1 Y N N 20.861 28.467 -32.016 -0.634 2.744  -1.600 7T2 4 CE2 polymer 1 1 31  ? ? ? 
PRD_002525 C24 C24 C  0 1 Y N N 21.217 27.109 -31.909 -0.438 1.375  -1.661 7T2 4 CZ  polymer 1 1 32  ? ? ? 
PRD_002525 C25 C25 C  0 1 N N N 17.790 28.412 -28.670 4.466  1.890  2.188  7T2 4 CM  polymer 1 1 33  ? ? ? 
PRD_002525 CL1 CL1 CL 0 0 N N N 21.277 26.119 -33.318 -1.754 0.328  -2.089 7T2 4 CL  polymer 1 1 34  ? ? ? 
PRD_002525 N4  N4  N  0 1 N N N 19.010 29.806 -25.212 0.818  4.109  1.321  SER 5 N   polymer 1 1 35  ? ? ? 
PRD_002525 C26 C26 C  0 1 N N S 18.844 30.418 -23.897 -0.345 3.855  2.201  SER 5 CA  polymer 1 1 36  ? ? ? 
PRD_002525 C27 C27 C  0 1 N N N 18.431 31.909 -24.005 -1.458 3.268  1.371  SER 5 C   polymer 1 1 37  ? ? ? 
PRD_002525 O6  O6  O  0 1 N N N 19.060 32.725 -23.329 -1.660 3.668  0.244  SER 5 O   polymer 1 1 38  ? ? ? 
PRD_002525 C28 C28 C  0 1 N N N 20.212 30.281 -23.194 -0.812 5.169  2.830  SER 5 CB  polymer 1 1 39  ? ? ? 
PRD_002525 O7  O7  O  0 1 N N N 20.319 29.036 -22.516 0.210  5.674  3.693  SER 5 OG  polymer 1 1 40  ? ? ? 
PRD_002525 N5  N5  N  0 1 N N N 17.409 32.279 -24.822 -2.232 2.283  1.903  7T2 6 N   polymer 1 1 41  ? ? ? 
PRD_002525 C29 C29 C  0 1 N N N 18.037 34.602 -25.609 -3.305 0.248  1.130  7T2 6 C   polymer 1 1 42  ? ? ? 
PRD_002525 O8  O8  O  0 1 N N N 18.295 35.704 -25.123 -3.045 -0.319 2.170  7T2 6 O   polymer 1 1 43  ? ? ? 
PRD_002525 C30 C30 C  0 1 N N S 16.973 33.696 -24.962 -3.307 1.752  1.040  7T2 6 CA  polymer 1 1 44  ? ? ? 
PRD_002525 C31 C31 C  0 1 N N N 16.320 34.297 -23.686 -3.060 2.180  -0.408 7T2 6 CB  polymer 1 1 45  ? ? ? 
PRD_002525 C32 C32 C  0 1 Y N N 15.247 33.424 -23.053 -4.196 1.698  -1.274 7T2 6 CG  polymer 1 1 46  ? ? ? 
PRD_002525 C33 C33 C  0 1 Y N N 15.598 32.427 -22.117 -3.954 1.311  -2.578 7T2 6 CD1 polymer 1 1 47  ? ? ? 
PRD_002525 C34 C34 C  0 1 Y N N 13.892 33.607 -23.400 -5.479 1.640  -0.762 7T2 6 CD2 polymer 1 1 48  ? ? ? 
PRD_002525 C35 C35 C  0 1 Y N N 14.600 31.622 -21.534 -4.994 0.864  -3.372 7T2 6 CE1 polymer 1 1 49  ? ? ? 
PRD_002525 C36 C36 C  0 1 Y N N 12.896 32.801 -22.816 -6.521 1.198  -1.555 7T2 6 CE2 polymer 1 1 50  ? ? ? 
PRD_002525 C37 C37 C  0 1 Y N N 13.250 31.808 -21.883 -6.278 0.805  -2.859 7T2 6 CZ  polymer 1 1 51  ? ? ? 
PRD_002525 C38 C38 C  0 1 N N N 16.667 31.292 -25.623 -2.011 1.777  3.259  7T2 6 CM  polymer 1 1 52  ? ? ? 
PRD_002525 CL2 CL2 CL 0 0 N N N 12.030 30.822 -21.168 -7.585 0.246  -3.855 7T2 6 CL  polymer 1 1 53  ? ? ? 
PRD_002525 N6  N6  N  0 1 N N N 18.659 34.145 -26.704 -3.607 -0.462 0.012  DPP 7 N   polymer 1 1 54  ? ? ? 
PRD_002525 C39 C39 C  0 1 N N S 19.692 34.839 -27.467 -3.592 -1.933 0.188  DPP 7 CA  polymer 1 1 55  ? ? ? 
PRD_002525 C40 C40 C  0 1 N N N 20.839 35.269 -26.537 -2.887 -2.282 1.472  DPP 7 C   polymer 1 1 56  ? ? ? 
PRD_002525 O9  O9  O  0 1 N N N 21.636 36.132 -26.902 -1.757 -1.888 1.670  DPP 7 O   polymer 1 1 57  ? ? ? 
PRD_002525 C41 C41 C  0 1 N N N 19.022 36.059 -28.146 -2.848 -2.558 -0.994 DPP 7 CB  polymer 1 1 58  ? ? ? 
PRD_002525 N7  N7  N  0 1 N N N 18.265 35.745 -29.357 -1.553 -3.083 -0.517 DPP 7 NG  polymer 1 1 59  ? ? ? 
PRD_002525 N8  N8  N  0 1 N N N 20.910 34.664 -25.347 -3.511 -3.032 2.402  GLY 8 N   polymer 1 1 60  ? ? ? 
PRD_002525 C42 C42 C  0 1 N N N 21.923 34.936 -24.332 -2.825 -3.371 3.651  GLY 8 CA  polymer 1 1 61  ? ? ? 
PRD_002525 C43 C43 C  0 1 N N N 23.338 34.562 -24.789 -3.734 -4.210 4.512  GLY 8 C   polymer 1 1 62  ? ? ? 
PRD_002525 O10 O10 O  0 1 N N N 23.499 33.880 -25.791 -4.846 -4.497 4.120  GLY 8 O   polymer 1 1 63  ? ? ? 
PRD_002525 N9  N9  N  0 1 N N N 24.385 34.986 -24.086 -3.312 -4.643 5.716  NH2 9 N   polymer 1 1 64  ? ? ? 
PRD_002525 H1  H1  H  0 1 N N N 12.737 33.960 -33.252 1.712  -4.877 0.537  PPI 1 H21 polymer 1 1 65  ? ? ? 
PRD_002525 H2  H2  H  0 1 N N N 13.662 35.442 -32.837 2.410  -5.970 -0.682 PPI 1 H22 polymer 1 1 66  ? ? ? 
PRD_002525 H3  H3  H  0 1 N N N 14.592 34.341 -34.858 4.371  -6.354 0.786  PPI 1 H31 polymer 1 1 67  ? ? ? 
PRD_002525 H4  H4  H  0 1 N N N 15.775 34.312 -33.507 3.673  -5.260 2.005  PPI 1 H32 polymer 1 1 68  ? ? ? 
PRD_002525 H5  H5  H  0 1 N N N 14.850 32.829 -33.922 2.858  -6.794 1.614  PPI 1 H33 polymer 1 1 69  ? ? ? 
PRD_002525 H6  H6  H  0 1 N N N 15.771 34.633 -28.866 4.657  -2.779 -2.652 YD5 2 HA  polymer 1 1 70  ? ? ? 
PRD_002525 H7  H7  H  0 1 N N N 14.161 34.266 -27.045 3.518  -0.820 -3.621 YD5 2 H4  polymer 1 1 71  ? ? ? 
PRD_002525 H8  H8  H  0 1 N N N 13.880 35.742 -28.029 2.539  -2.282 -3.888 YD5 2 H5  polymer 1 1 72  ? ? ? 
PRD_002525 H9  H9  H  0 1 N N N 12.839 34.297 -28.260 2.087  -1.129 -2.609 YD5 2 H6  polymer 1 1 73  ? ? ? 
PRD_002525 H10 H10 H  0 1 N N N 16.934 35.053 -31.374 0.992  -3.525 -0.130 YD5 2 H9  polymer 1 1 74  ? ? ? 
PRD_002525 H11 H11 H  0 1 N N N 16.727 36.771 -31.857 0.594  -5.092 -0.875 YD5 2 H10 polymer 1 1 75  ? ? ? 
PRD_002525 H12 H12 H  0 1 N N N 14.702 36.589 -30.058 1.378  -2.910 -2.758 YD5 2 H11 polymer 1 1 76  ? ? ? 
PRD_002525 H13 H13 H  0 1 N N N 14.503 36.196 -31.799 1.800  -4.642 -2.778 YD5 2 H12 polymer 1 1 77  ? ? ? 
PRD_002525 H14 H14 H  0 1 N N N 16.715 32.921 -30.256 4.869  0.065  -2.334 NLE 3 H   polymer 1 1 78  ? ? ? 
PRD_002525 H15 H15 H  0 1 N N N 16.085 30.230 -29.223 5.079  0.111  0.659  NLE 3 HA  polymer 1 1 79  ? ? ? 
PRD_002525 H16 H16 H  0 1 N N N 17.976 30.158 -31.389 6.837  1.478  -1.430 NLE 3 HB2 polymer 1 1 80  ? ? ? 
PRD_002525 H17 H17 H  0 1 N N N 16.335 29.440 -31.250 6.983  1.719  0.327  NLE 3 HB3 polymer 1 1 81  ? ? ? 
PRD_002525 H18 H18 H  0 1 N N N 15.309 31.244 -32.333 7.403  -0.707 0.624  NLE 3 HG2 polymer 1 1 82  ? ? ? 
PRD_002525 H19 H19 H  0 1 N N N 16.673 32.362 -31.989 7.258  -0.947 -1.133 NLE 3 HG3 polymer 1 1 83  ? ? ? 
PRD_002525 H20 H20 H  0 1 N N N 16.404 31.536 -34.417 9.170  0.587  -1.502 NLE 3 HD2 polymer 1 1 84  ? ? ? 
PRD_002525 H21 H21 H  0 1 N N N 18.036 31.406 -33.678 9.316  0.828  0.256  NLE 3 HD3 polymer 1 1 85  ? ? ? 
PRD_002525 H22 H22 H  0 1 N N N 17.462 29.359 -34.953 9.591  -1.838 -1.205 NLE 3 HE1 polymer 1 1 86  ? ? ? 
PRD_002525 H23 H23 H  0 1 N N N 17.628 29.003 -33.200 10.933 -0.872 -0.547 NLE 3 HE2 polymer 1 1 87  ? ? ? 
PRD_002525 H24 H24 H  0 1 N N N 15.996 29.132 -33.939 9.736  -1.598 0.553  NLE 3 HE3 polymer 1 1 88  ? ? ? 
PRD_002525 H25 H25 H  0 1 N N N 19.759 28.415 -27.198 3.779  4.532  1.228  7T2 4 HA  polymer 1 1 89  ? ? ? 
PRD_002525 H26 H26 H  0 1 N N N 21.920 29.338 -27.718 2.488  4.992  -0.707 7T2 4 H5  polymer 1 1 90  ? ? ? 
PRD_002525 H27 H27 H  0 1 N N N 21.161 30.653 -28.677 3.649  3.762  -1.261 7T2 4 H6  polymer 1 1 91  ? ? ? 
PRD_002525 H28 H28 H  0 1 N N N 21.715 26.946 -28.531 2.830  1.262  -0.831 7T2 4 H7  polymer 1 1 92  ? ? ? 
PRD_002525 H29 H29 H  0 1 N N N 20.537 30.318 -30.949 0.259  4.644  -1.199 7T2 4 H8  polymer 1 1 93  ? ? ? 
PRD_002525 H30 H30 H  0 1 N N N 21.800 25.520 -30.567 0.963  -0.225 -1.434 7T2 4 H9  polymer 1 1 94  ? ? ? 
PRD_002525 H31 H31 H  0 1 N N N 20.625 28.888 -32.982 -1.607 3.160  -1.814 7T2 4 H10 polymer 1 1 95  ? ? ? 
PRD_002525 H32 H32 H  0 1 N N N 16.920 28.672 -29.290 5.380  1.316  2.039  7T2 4 H11 polymer 1 1 96  ? ? ? 
PRD_002525 H33 H33 H  0 1 N N N 18.432 27.706 -29.217 4.653  2.693  2.902  7T2 4 H12 polymer 1 1 97  ? ? ? 
PRD_002525 H34 H34 H  0 1 N N N 17.447 27.947 -27.734 3.685  1.236  2.575  7T2 4 H13 polymer 1 1 98  ? ? ? 
PRD_002525 H35 H35 H  0 1 N N N 18.528 28.945 -25.373 0.763  4.681  0.539  SER 5 H   polymer 1 1 99  ? ? ? 
PRD_002525 H36 H36 H  0 1 N N N 18.084 29.875 -23.316 -0.064 3.151  2.985  SER 5 HA  polymer 1 1 100 ? ? ? 
PRD_002525 H37 H37 H  0 1 N N N 21.011 30.349 -23.947 -1.014 5.896  2.043  SER 5 HB2 polymer 1 1 101 ? ? ? 
PRD_002525 H38 H38 H  0 1 N N N 20.324 31.097 -22.465 -1.720 4.995  3.406  SER 5 HB3 polymer 1 1 102 ? ? ? 
PRD_002525 H39 H39 H  0 1 N N N 21.168 28.977 -22.093 -0.018 6.508  4.126  SER 5 HG  polymer 1 1 103 ? ? ? 
PRD_002525 H40 H40 H  0 1 N N N 16.155 33.668 -25.697 -4.269 2.138  1.376  7T2 6 HA  polymer 1 1 104 ? ? ? 
PRD_002525 H41 H41 H  0 1 N N N 15.863 35.261 -23.956 -2.999 3.266  -0.460 7T2 6 H5  polymer 1 1 105 ? ? ? 
PRD_002525 H42 H42 H  0 1 N N N 17.112 34.462 -22.941 -2.125 1.745  -0.761 7T2 6 H6  polymer 1 1 106 ? ? ? 
PRD_002525 H43 H43 H  0 1 N N N 16.634 32.281 -21.848 -2.951 1.357  -2.978 7T2 6 H7  polymer 1 1 107 ? ? ? 
PRD_002525 H44 H44 H  0 1 N N N 13.618 34.368 -24.116 -5.667 1.939  0.259  7T2 6 H8  polymer 1 1 108 ? ? ? 
PRD_002525 H45 H45 H  0 1 N N N 14.872 30.861 -20.818 -4.804 0.558  -4.390 7T2 6 H9  polymer 1 1 109 ? ? ? 
PRD_002525 H46 H46 H  0 1 N N N 11.860 32.945 -23.084 -7.523 1.153  -1.155 7T2 6 H10 polymer 1 1 110 ? ? ? 
PRD_002525 H47 H47 H  0 1 N N N 17.075 30.287 -25.438 -1.685 2.593  3.904  7T2 6 H11 polymer 1 1 111 ? ? ? 
PRD_002525 H48 H48 H  0 1 N N N 15.605 31.314 -25.339 -2.940 1.357  3.646  7T2 6 H12 polymer 1 1 112 ? ? ? 
PRD_002525 H49 H49 H  0 1 N N N 16.766 31.537 -26.691 -1.244 1.002  3.238  7T2 6 H13 polymer 1 1 113 ? ? ? 
PRD_002525 H50 H50 H  0 1 N N N 18.389 33.239 -27.031 -3.820 -0.035 -0.832 DPP 7 H   polymer 1 1 114 ? ? ? 
PRD_002525 H51 H51 H  0 1 N N N 20.094 34.175 -28.247 -4.615 -2.308 0.215  DPP 7 HA  polymer 1 1 115 ? ? ? 
PRD_002525 H52 H52 H  0 1 N N N 18.334 36.519 -27.422 -3.441 -3.372 -1.411 DPP 7 HB2 polymer 1 1 116 ? ? ? 
PRD_002525 H53 H53 H  0 1 N N N 19.810 36.779 -28.412 -2.675 -1.800 -1.759 DPP 7 HB3 polymer 1 1 117 ? ? ? 
PRD_002525 H54 H54 H  0 1 N N N 18.534 34.943 -29.891 -1.344 -3.145 0.429  DPP 7 HG2 polymer 1 1 118 ? ? ? 
PRD_002525 H55 H55 H  0 1 N N N 20.218 33.974 -25.137 -4.415 -3.347 2.244  GLY 8 H   polymer 1 1 119 ? ? ? 
PRD_002525 H56 H56 H  0 1 N N N 21.903 36.010 -24.094 -1.918 -3.932 3.427  GLY 8 HA2 polymer 1 1 120 ? ? ? 
PRD_002525 H57 H57 H  0 1 N N N 21.681 34.356 -23.429 -2.564 -2.456 4.183  GLY 8 HA3 polymer 1 1 121 ? ? ? 
PRD_002525 H58 H58 H  0 1 N N N 25.312 34.747 -24.376 -2.423 -4.414 6.030  NH2 9 HN1 polymer 1 1 122 ? ? ? 
PRD_002525 H59 H59 H  0 1 N N N 24.245 35.543 -23.268 -3.897 -5.183 6.270  NH2 9 HN2 polymer 1 1 123 ? ? ? 
# 
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_002525 C1  C2  SING N N 1   
PRD_002525 C1  O1  DOUB N N 2   
PRD_002525 C2  C3  SING N N 3   
PRD_002525 C2  H1  SING N N 4   
PRD_002525 C2  H2  SING N N 5   
PRD_002525 C3  H3  SING N N 6   
PRD_002525 C3  H4  SING N N 7   
PRD_002525 C3  H5  SING N N 8   
PRD_002525 C8  C9  SING N N 9   
PRD_002525 C8  C4  SING N N 10  
PRD_002525 C9  N1  SING N N 11  
PRD_002525 N1  C5  SING N N 12  
PRD_002525 C4  O3  DOUB N N 13  
PRD_002525 C5  C6  SING N N 14  
PRD_002525 C5  C7  SING N N 15  
PRD_002525 C6  O2  DOUB N N 16  
PRD_002525 C5  H6  SING N N 17  
PRD_002525 C7  H7  SING N N 18  
PRD_002525 C7  H8  SING N N 19  
PRD_002525 C7  H9  SING N N 20  
PRD_002525 C8  H10 SING N N 21  
PRD_002525 C8  H11 SING N N 22  
PRD_002525 C9  H12 SING N N 23  
PRD_002525 C9  H13 SING N N 24  
PRD_002525 N2  C10 SING N N 25  
PRD_002525 N2  H14 SING N N 26  
PRD_002525 C10 C11 SING N N 27  
PRD_002525 C10 C12 SING N N 28  
PRD_002525 C10 H15 SING N N 29  
PRD_002525 C11 O4  DOUB N N 30  
PRD_002525 C12 C13 SING N N 31  
PRD_002525 C12 H16 SING N N 32  
PRD_002525 C12 H17 SING N N 33  
PRD_002525 C13 C14 SING N N 34  
PRD_002525 C13 H18 SING N N 35  
PRD_002525 C13 H19 SING N N 36  
PRD_002525 C14 C15 SING N N 37  
PRD_002525 C14 H20 SING N N 38  
PRD_002525 C14 H21 SING N N 39  
PRD_002525 C15 H22 SING N N 40  
PRD_002525 C15 H23 SING N N 41  
PRD_002525 C15 H24 SING N N 42  
PRD_002525 C25 N3  SING N N 43  
PRD_002525 CL1 C24 SING N N 44  
PRD_002525 N3  C17 SING N N 45  
PRD_002525 C22 C24 DOUB Y N 46  
PRD_002525 C22 C20 SING Y N 47  
PRD_002525 C24 C23 SING Y N 48  
PRD_002525 C20 C19 DOUB Y N 49  
PRD_002525 C23 C21 DOUB Y N 50  
PRD_002525 C19 C21 SING Y N 51  
PRD_002525 C19 C18 SING N N 52  
PRD_002525 C17 C18 SING N N 53  
PRD_002525 C17 C16 SING N N 54  
PRD_002525 O5  C16 DOUB N N 55  
PRD_002525 C17 H25 SING N N 56  
PRD_002525 C18 H26 SING N N 57  
PRD_002525 C18 H27 SING N N 58  
PRD_002525 C20 H28 SING N N 59  
PRD_002525 C21 H29 SING N N 60  
PRD_002525 C22 H30 SING N N 61  
PRD_002525 C23 H31 SING N N 62  
PRD_002525 C25 H32 SING N N 63  
PRD_002525 C25 H33 SING N N 64  
PRD_002525 C25 H34 SING N N 65  
PRD_002525 N4  C26 SING N N 66  
PRD_002525 N4  H35 SING N N 67  
PRD_002525 C26 C27 SING N N 68  
PRD_002525 C26 C28 SING N N 69  
PRD_002525 C26 H36 SING N N 70  
PRD_002525 C27 O6  DOUB N N 71  
PRD_002525 C28 O7  SING N N 72  
PRD_002525 C28 H37 SING N N 73  
PRD_002525 C28 H38 SING N N 74  
PRD_002525 O7  H39 SING N N 75  
PRD_002525 C38 N5  SING N N 76  
PRD_002525 CL2 C37 SING N N 77  
PRD_002525 N5  C30 SING N N 78  
PRD_002525 C35 C37 DOUB Y N 79  
PRD_002525 C35 C33 SING Y N 80  
PRD_002525 C37 C36 SING Y N 81  
PRD_002525 C33 C32 DOUB Y N 82  
PRD_002525 C36 C34 DOUB Y N 83  
PRD_002525 C32 C34 SING Y N 84  
PRD_002525 C32 C31 SING N N 85  
PRD_002525 C30 C31 SING N N 86  
PRD_002525 C30 C29 SING N N 87  
PRD_002525 O8  C29 DOUB N N 88  
PRD_002525 C30 H40 SING N N 89  
PRD_002525 C31 H41 SING N N 90  
PRD_002525 C31 H42 SING N N 91  
PRD_002525 C33 H43 SING N N 92  
PRD_002525 C34 H44 SING N N 93  
PRD_002525 C35 H45 SING N N 94  
PRD_002525 C36 H46 SING N N 95  
PRD_002525 C38 H47 SING N N 96  
PRD_002525 C38 H48 SING N N 97  
PRD_002525 C38 H49 SING N N 98  
PRD_002525 N6  C39 SING N N 99  
PRD_002525 N6  H50 SING N N 100 
PRD_002525 C39 C40 SING N N 101 
PRD_002525 C39 C41 SING N N 102 
PRD_002525 C39 H51 SING N N 103 
PRD_002525 C40 O9  DOUB N N 104 
PRD_002525 C41 N7  SING N N 105 
PRD_002525 C41 H52 SING N N 106 
PRD_002525 C41 H53 SING N N 107 
PRD_002525 N7  H54 SING N N 108 
PRD_002525 N8  C42 SING N N 109 
PRD_002525 N8  H55 SING N N 110 
PRD_002525 C42 C43 SING N N 111 
PRD_002525 C42 H56 SING N N 112 
PRD_002525 C42 H57 SING N N 113 
PRD_002525 C43 O10 DOUB N N 114 
PRD_002525 N9  H58 SING N N 115 
PRD_002525 N9  H59 SING N N 116 
PRD_002525 C1  N1  SING N N 117 
PRD_002525 C6  N2  SING N N 118 
PRD_002525 C4  N7  SING N N 119 
PRD_002525 C11 N3  SING N N 120 
PRD_002525 C16 N4  SING N N 121 
PRD_002525 C27 N5  SING N N 122 
PRD_002525 C29 N6  SING N N 123 
PRD_002525 C40 N8  SING N N 124 
PRD_002525 C43 N9  SING N N 125 
# 
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_002525 SMILES           ACDLabs              12.01 "NC(=O)CNC(=O)C1NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CCCC)NC(=O)C(C)N(CCC(=O)NC1)C(=O)CC"                                                                                                                                                                                                                               
PRD_002525 InChI            InChI                1.06  "InChI=1S/C43H59Cl2N9O10/c1-6-8-9-30-42(63)52(4)34(21-27-12-16-29(45)17-13-27)41(62)51-32(24-55)43(64)53(5)33(20-26-10-14-28(44)15-11-26)40(61)50-31(39(60)48-23-35(46)56)22-47-36(57)18-19-54(37(58)7-2)25(3)38(59)49-30/h10-17,25,30-34,55H,6-9,18-24H2,1-5H3,(H2,46,56)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,62)/t25-,30-,31-,32-,33-,34-/m0/s1" 
PRD_002525 InChIKey         InChI                1.06  OFJWEFIWICGWFO-MJWOEUGTSA-N                                                                                                                                                                                                                                                                                                                             
PRD_002525 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@@H]1NC(=O)[C@H](C)N(CCC(=O)NC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(Cl)cc3)N(C)C1=O)C(=O)NCC(N)=O)C(=O)CC"                                                                                                                                                                                                        
PRD_002525 SMILES           CACTVS               3.385 "CCCC[CH]1NC(=O)[CH](C)N(CCC(=O)NC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C1=O)C(=O)NCC(N)=O)C(=O)CC"                                                                                                                                                                                                               
PRD_002525 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CNC(=O)CCN([C@H](C(=O)N1)C)C(=O)CC)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C"                                                                                                                                                                                                      
PRD_002525 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CNC(=O)CCN(C(C(=O)N1)C)C(=O)CC)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)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_002525 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,6R,9S,12S,15S,18R)-N-(2-amino-2-oxoethyl)-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18-trimethyl-5,8,11,14,17,22-hexaoxo-19-propanoyl-1,4,7,10,13,16,19-heptaazacyclodocosane-3-carboxamide"                                                
PRD_002525 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},6~{S},9~{S},12~{S},15~{S},18~{S})-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18-trimethyl-5,8,11,14,17,22-hexakis(oxidanylidene)-19-propanoyl-1,4,7,10,13,16,19-heptazacyclodocosane-3-carboxamide" 
# 
