data_PRDCC_002454
# 
_chem_comp.id                                    PRD_002454 
_chem_comp.name                                  "Substrate-like cysteine protease inhibitor" 
_chem_comp.formula                               "C46 H70 Cl N10 O9" 
_chem_comp.formula_weight                        942.563 
_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_002454 N1  N1  N  0 1 N N N -10.988 42.759 31.193 12.220  -0.980 -1.880 LYS 1 N    polymer 1 1 1   ? ? ? 
PRD_002454 C1  C1  C  0 1 N N S -9.690  42.944 30.544 10.921  -1.268 -1.259 LYS 1 CA   polymer 1 1 2   ? ? ? 
PRD_002454 C2  C2  C  0 1 N N N -8.945  41.617 30.356 10.047  -0.042 -1.329 LYS 1 C    polymer 1 1 3   ? ? ? 
PRD_002454 O1  O1  O  0 1 N N N -8.579  41.232 29.265 10.547  1.050  -1.498 LYS 1 O    polymer 1 1 4   ? ? ? 
PRD_002454 C3  C3  C  0 1 N N N -8.895  44.039 31.277 11.131  -1.661 0.205  LYS 1 CB   polymer 1 1 5   ? ? ? 
PRD_002454 C4  C4  C  0 1 N N N ?       ?      ?      11.912  -2.975 0.273  LYS 1 CG   polymer 1 1 6   ? ? ? 
PRD_002454 C5  C5  C  0 1 N N N ?       ?      ?      12.123  -3.368 1.736  LYS 1 CD   polymer 1 1 7   ? ? ? 
PRD_002454 C6  C6  C  0 1 N N N ?       ?      ?      12.904  -4.682 1.804  LYS 1 CE   polymer 1 1 8   ? ? ? 
PRD_002454 N2  N2  N  1 1 N N N ?       ?      ?      13.106  -5.060 3.209  LYS 1 NZ   polymer 1 1 9   ? ? ? 
PRD_002454 N3  N3  N  0 1 N N N -8.710  40.893 31.427 8.711   -0.158 -1.203 LEU 2 N    polymer 1 1 10  ? ? ? 
PRD_002454 C7  C7  C  0 1 N N S -8.212  39.555 31.322 7.871   1.042  -1.161 LEU 2 CA   polymer 1 1 11  ? ? ? 
PRD_002454 C8  C8  C  0 1 N N N -9.220  38.710 32.008 6.635   0.761  -0.347 LEU 2 C    polymer 1 1 12  ? ? ? 
PRD_002454 O2  O2  O  0 1 N N N -9.662  39.068 33.054 6.320   -0.383 -0.096 LEU 2 O    polymer 1 1 13  ? ? ? 
PRD_002454 C9  C9  C  0 1 N N N -6.923  39.384 32.062 7.467   1.432  -2.584 LEU 2 CB   polymer 1 1 14  ? ? ? 
PRD_002454 C10 C10 C  0 1 N N N -6.417  37.983 32.454 6.689   2.749  -2.550 LEU 2 CG   polymer 1 1 15  ? ? ? 
PRD_002454 C11 C11 C  0 1 N N N -5.708  37.332 31.348 7.618   3.880  -2.106 LEU 2 CD1  polymer 1 1 16  ? ? ? 
PRD_002454 C12 C12 C  0 1 N N N -5.511  38.024 33.619 6.144   3.055  -3.947 LEU 2 CD2  polymer 1 1 17  ? ? ? 
PRD_002454 N4  N4  N  0 1 N N N -9.615  37.593 31.400 5.878   1.782  0.103  ASN 3 N    polymer 1 1 18  ? ? ? 
PRD_002454 C13 C13 C  0 1 N N S -10.486 36.649 32.059 4.742   1.517  0.989  ASN 3 CA   polymer 1 1 19  ? ? ? 
PRD_002454 C14 C14 C  0 1 N N N -9.586  35.425 32.219 3.554   1.087  0.169  ASN 3 C    polymer 1 1 20  ? ? ? 
PRD_002454 O3  O3  O  0 1 N N N -9.027  34.952 31.230 3.646   1.010  -1.038 ASN 3 O    polymer 1 1 21  ? ? ? 
PRD_002454 C15 C15 C  0 1 N N N -11.706 36.328 31.200 4.393   2.788  1.766  ASN 3 CB   polymer 1 1 22  ? ? ? 
PRD_002454 C16 C16 C  0 1 N N N -12.607 35.285 31.832 5.544   3.160  2.664  ASN 3 CG   polymer 1 1 23  ? ? ? 
PRD_002454 O4  O4  O  0 1 N N N -12.364 34.835 32.951 6.577   2.525  2.621  ASN 3 OD1  polymer 1 1 24  ? ? ? 
PRD_002454 N5  N5  N  0 1 N N N -13.655 34.896 31.115 5.426   4.198  3.516  ASN 3 ND2  polymer 1 1 25  ? ? ? 
PRD_002454 N6  N6  N  0 1 N N N -9.425  34.898 33.438 2.388   0.789  0.775  LEU 4 N    polymer 1 1 26  ? ? ? 
PRD_002454 C17 C17 C  0 1 N N S -8.580  33.756 33.612 1.266   0.266  -0.009 LEU 4 CA   polymer 1 1 27  ? ? ? 
PRD_002454 C18 C18 C  0 1 N N N -9.274  32.451 33.420 -0.022  0.501  0.737  LEU 4 C    polymer 1 1 28  ? ? ? 
PRD_002454 O5  O5  O  0 1 N N N -8.668  31.457 33.500 0.005   0.807  1.911  LEU 4 O    polymer 1 1 29  ? ? ? 
PRD_002454 C19 C19 C  0 1 N N N -7.887  33.825 34.959 1.458   -1.234 -0.236 LEU 4 CB   polymer 1 1 30  ? ? ? 
PRD_002454 C20 C20 C  0 1 N N N -6.536  33.176 35.122 0.407   -1.739 -1.227 LEU 4 CG   polymer 1 1 31  ? ? ? 
PRD_002454 C21 C21 C  0 1 N N N -5.691  33.525 33.936 0.608   -1.049 -2.578 LEU 4 CD1  polymer 1 1 32  ? ? ? 
PRD_002454 C22 C22 C  0 1 N N N -5.860  33.685 36.370 0.554   -3.252 -1.401 LEU 4 CD2  polymer 1 1 33  ? ? ? 
PRD_002454 N7  N7  N  0 1 N N N -10.568 32.460 33.194 -1.203  0.371  0.101  GLN 5 N    polymer 1 1 34  ? ? ? 
PRD_002454 C23 C23 C  0 1 N N S -11.302 31.245 32.858 -2.455  0.553  0.839  GLN 5 CA   polymer 1 1 35  ? ? ? 
PRD_002454 C24 C24 C  0 1 N N N -12.014 31.389 31.517 -3.559  -0.207 0.148  GLN 5 C    polymer 1 1 36  ? ? ? 
PRD_002454 O6  O6  O  0 1 N N N -13.027 30.875 31.264 -3.322  -0.838 -0.860 GLN 5 O    polymer 1 1 37  ? ? ? 
PRD_002454 C25 C25 C  0 1 N N N -12.222 30.836 33.959 -2.810  2.040  0.882  GLN 5 CB   polymer 1 1 38  ? ? ? 
PRD_002454 C26 C26 C  0 1 N N N -11.471 30.332 35.174 -1.752  2.794  1.690  GLN 5 CG   polymer 1 1 39  ? ? ? 
PRD_002454 C27 C27 C  0 1 N N N -10.859 28.945 35.073 -2.101  4.259  1.733  GLN 5 CD   polymer 1 1 40  ? ? ? 
PRD_002454 O7  O7  O  0 1 N N N -11.539 27.990 35.166 -3.098  4.661  1.172  GLN 5 OE1  polymer 1 1 41  ? ? ? 
PRD_002454 N8  N8  N  0 1 N N N -9.581  28.856 34.982 -1.305  5.122  2.395  GLN 5 NE2  polymer 1 1 42  ? ? ? 
PRD_002454 N9  N9  N  0 1 N N N -11.362 32.116 30.624 -4.809  -0.184 0.652  PHE 6 N    polymer 1 1 43  ? ? ? 
PRD_002454 C28 C28 C  0 1 N N S -11.834 32.366 29.284 -5.882  -0.923 -0.019 PHE 6 CA   polymer 1 1 44  ? ? ? 
PRD_002454 C29 C29 C  0 1 N N N -11.792 31.130 28.394 -7.210  -0.292 0.314  PHE 6 C    polymer 1 1 45  ? ? ? 
PRD_002454 O8  O8  O  0 1 N N N -12.691 30.935 27.572 -7.255  0.678  1.040  PHE 6 O    polymer 1 1 46  ? ? ? 
PRD_002454 C30 C30 C  0 1 N N N -10.970 33.456 28.692 -5.874  -2.377 0.456  PHE 6 CB   polymer 1 1 47  ? ? ? 
PRD_002454 C31 C31 C  0 1 Y N N -11.445 33.975 27.394 -4.596  -3.043 0.015  PHE 6 CG   polymer 1 1 48  ? ? ? 
PRD_002454 C32 C32 C  0 1 Y N N -12.264 35.080 27.332 -3.483  -3.012 0.834  PHE 6 CD1  polymer 1 1 49  ? ? ? 
PRD_002454 C33 C33 C  0 1 Y N N -11.028 33.389 26.222 -4.539  -3.689 -1.206 PHE 6 CD2  polymer 1 1 50  ? ? ? 
PRD_002454 C34 C34 C  0 1 Y N N -12.672 35.571 26.121 -2.311  -3.623 0.429  PHE 6 CE1  polymer 1 1 51  ? ? ? 
PRD_002454 C35 C35 C  0 1 Y N N -11.424 33.881 25.012 -3.367  -4.300 -1.610 PHE 6 CE2  polymer 1 1 52  ? ? ? 
PRD_002454 C36 C36 C  0 1 Y N N -12.252 34.978 24.965 -2.252  -4.264 -0.794 PHE 6 CZ   polymer 1 1 53  ? ? ? 
PRD_002454 N10 N10 N  0 1 N N N -10.779 30.284 28.597 -8.347  -0.807 -0.195 PCS 7 N    polymer 1 1 54  ? ? ? 
PRD_002454 C37 C37 C  0 1 N N S -10.495 29.123 27.760 -9.638  -0.195 0.129  PCS 7 CA   polymer 1 1 55  ? ? ? 
PRD_002454 C38 C38 C  0 1 N N N -10.599 27.843 28.589 -10.143 -0.749 1.436  PCS 7 C    polymer 1 1 56  ? ? ? 
PRD_002454 C39 C39 C  0 1 N N N -9.098  29.147 27.131 -10.644 -0.508 -0.981 PCS 7 CB   polymer 1 1 57  ? ? ? 
PRD_002454 O9  O9  O  0 1 N N N -10.029 26.870 28.212 -9.648  -1.748 1.900  PCS 7 O    polymer 1 1 58  ? ? ? 
PRD_002454 C40 C40 C  0 1 Y N N -8.154  31.419 26.560 -9.373  -0.528 -3.137 PCS 7 CD1  polymer 1 1 59  ? ? ? 
PRD_002454 C41 C41 C  0 1 Y N N -8.902  30.322 26.170 -10.200 0.150  -2.262 PCS 7 CG   polymer 1 1 60  ? ? ? 
PRD_002454 C42 C42 C  0 1 Y N N -9.437  30.277 24.880 -10.620 1.433  -2.561 PCS 7 CD2  polymer 1 1 61  ? ? ? 
PRD_002454 C43 C43 C  0 1 Y N N -9.239  31.338 24.010 -10.213 2.037  -3.736 PCS 7 CE2  polymer 1 1 62  ? ? ? 
PRD_002454 C44 C44 C  0 1 Y N N -8.497  32.438 24.412 -9.386  1.358  -4.611 PCS 7 CZ   polymer 1 1 63  ? ? ? 
PRD_002454 C45 C45 C  0 1 Y N N -7.938  32.474 25.688 -8.965  0.076  -4.311 PCS 7 CE1  polymer 1 1 64  ? ? ? 
PRD_002454 C46 C46 C  0 1 N N N -11.396 27.803 29.894 -11.265 -0.055 2.165  PCS 7 CT   polymer 1 1 65  ? ? ? 
PRD_002454 CL1 CL1 CL 0 0 N Y N ?       ?      ?      -11.640 -0.952 3.684  PCS 7 CL1  polymer 1 1 66  ? ? ? 
PRD_002454 H1  H1  H  0 1 N N N -11.439 43.646 31.296 12.688  -0.222 -1.406 LYS 1 H    polymer 1 1 67  ? ? ? 
PRD_002454 H2  H2  H  0 1 N Y N -11.558 42.158 30.633 12.801  -1.805 -1.904 LYS 1 H2   polymer 1 1 68  ? ? ? 
PRD_002454 H3  H3  H  0 1 N N N -9.887  43.332 29.534 10.438  -2.088 -1.790 LYS 1 HA   polymer 1 1 69  ? ? ? 
PRD_002454 H4  H4  H  0 1 N N N -8.807  45.067 30.897 11.692  -0.878 0.714  LYS 1 HB2  polymer 1 1 70  ? ? ? 
PRD_002454 H5  H5  H  0 1 N N N -8.743  44.037 32.366 10.163  -1.789 0.689  LYS 1 HB3  polymer 1 1 71  ? ? ? 
PRD_002454 H6  H6  H  0 1 N N N ?       ?      ?      11.351  -3.758 -0.237 LYS 1 HG2  polymer 1 1 72  ? ? ? 
PRD_002454 H7  H7  H  0 1 N N N ?       ?      ?      12.880  -2.847 -0.212 LYS 1 HG3  polymer 1 1 73  ? ? ? 
PRD_002454 H8  H8  H  0 1 N N N ?       ?      ?      12.684  -2.585 2.246  LYS 1 HD2  polymer 1 1 74  ? ? ? 
PRD_002454 H9  H9  H  0 1 N N N ?       ?      ?      11.155  -3.496 2.221  LYS 1 HD3  polymer 1 1 75  ? ? ? 
PRD_002454 H10 H10 H  0 1 N N N ?       ?      ?      12.343  -5.465 1.294  LYS 1 HE2  polymer 1 1 76  ? ? ? 
PRD_002454 H11 H11 H  0 1 N N N ?       ?      ?      13.872  -4.554 1.319  LYS 1 HE3  polymer 1 1 77  ? ? ? 
PRD_002454 H12 H12 H  0 1 N N N ?       ?      ?      13.622  -5.926 3.254  LYS 1 HZ1  polymer 1 1 78  ? ? ? 
PRD_002454 H13 H13 H  0 1 N N N ?       ?      ?      13.626  -4.334 3.681  LYS 1 HZ2  polymer 1 1 79  ? ? ? 
PRD_002454 H14 H14 H  0 1 N N N ?       ?      ?      12.210  -5.178 3.658  LYS 1 HZ3  polymer 1 1 80  ? ? ? 
PRD_002454 H15 H15 H  0 1 N N N -8.882  41.284 32.331 8.304   -1.037 -1.140 LEU 2 H    polymer 1 1 81  ? ? ? 
PRD_002454 H16 H16 H  0 1 N N N -8.097  39.249 30.272 8.429   1.859  -0.704 LEU 2 HA   polymer 1 1 82  ? ? ? 
PRD_002454 H17 H17 H  0 1 N N N -6.140  39.836 31.436 8.362   1.554  -3.195 LEU 2 HB2  polymer 1 1 83  ? ? ? 
PRD_002454 H18 H18 H  0 1 N N N -7.020  39.955 32.997 6.840   0.650  -3.011 LEU 2 HB3  polymer 1 1 84  ? ? ? 
PRD_002454 H19 H19 H  0 1 N N N -7.294  37.373 32.716 5.860   2.662  -1.847 LEU 2 HG   polymer 1 1 85  ? ? ? 
PRD_002454 H20 H20 H  0 0 N N N -5.364  36.337 31.667 7.046   4.802  -2.006 LEU 2 HD11 polymer 1 1 86  ? ? ? 
PRD_002454 H21 H21 H  0 0 N N N -6.387  37.227 30.489 8.068   3.625  -1.146 LEU 2 HD12 polymer 1 1 87  ? ? ? 
PRD_002454 H22 H22 H  0 0 N N N -4.841  37.944 31.058 8.403   4.018  -2.849 LEU 2 HD13 polymer 1 1 88  ? ? ? 
PRD_002454 H23 H23 H  0 0 N N N -5.177  37.004 33.860 5.482   2.249  -4.263 LEU 2 HD21 polymer 1 1 89  ? ? ? 
PRD_002454 H24 H24 H  0 0 N N N -4.638  38.649 33.382 5.589   3.993  -3.922 LEU 2 HD22 polymer 1 1 90  ? ? ? 
PRD_002454 H25 H25 H  0 0 N N N -6.043  38.449 34.483 6.973   3.141  -4.649 LEU 2 HD23 polymer 1 1 91  ? ? ? 
PRD_002454 H26 H26 H  0 1 N N N -9.302  37.404 30.469 6.085   2.692  -0.160 ASN 3 H    polymer 1 1 92  ? ? ? 
PRD_002454 H27 H27 H  0 1 N N N -10.803 37.017 33.046 5.005   0.724  1.690  ASN 3 HA   polymer 1 1 93  ? ? ? 
PRD_002454 H28 H28 H  0 1 N N N -12.286 37.251 31.052 4.202   3.601  1.065  ASN 3 HB2  polymer 1 1 94  ? ? ? 
PRD_002454 H29 H29 H  0 1 N N N -11.361 35.952 30.225 3.503   2.613  2.369  ASN 3 HB3  polymer 1 1 95  ? ? ? 
PRD_002454 H30 H30 H  0 0 N N N -14.285 34.211 31.481 4.600   4.705  3.551  ASN 3 HD21 polymer 1 1 96  ? ? ? 
PRD_002454 H31 H31 H  0 0 N N N -13.815 35.288 30.209 6.167   4.437  4.095  ASN 3 HD22 polymer 1 1 97  ? ? ? 
PRD_002454 H32 H32 H  0 1 N N N -9.893  35.300 34.225 2.291   0.920  1.732  LEU 4 H    polymer 1 1 98  ? ? ? 
PRD_002454 H33 H33 H  0 1 N N N -7.788  33.810 32.850 1.227   0.777  -0.971 LEU 4 HA   polymer 1 1 99  ? ? ? 
PRD_002454 H34 H34 H  0 1 N N N -7.764  34.890 35.204 2.454   -1.416 -0.639 LEU 4 HB2  polymer 1 1 100 ? ? ? 
PRD_002454 H35 H35 H  0 1 N N N -8.560  33.356 35.692 1.347   -1.762 0.711  LEU 4 HB3  polymer 1 1 101 ? ? ? 
PRD_002454 H36 H36 H  0 1 N N N -6.656  32.084 35.185 -0.589  -1.511 -0.848 LEU 4 HG   polymer 1 1 102 ? ? ? 
PRD_002454 H37 H37 H  0 0 N N N -4.701  33.058 34.041 1.575   -1.334 -2.992 LEU 4 HD11 polymer 1 1 103 ? ? ? 
PRD_002454 H38 H38 H  0 0 N N N -6.175  33.156 33.020 -0.184  -1.353 -3.263 LEU 4 HD12 polymer 1 1 104 ? ? ? 
PRD_002454 H39 H39 H  0 0 N N N -5.577  34.617 33.876 0.575   0.032  -2.443 LEU 4 HD13 polymer 1 1 105 ? ? ? 
PRD_002454 H40 H40 H  0 0 N N N -4.876  33.204 36.477 0.411   -3.743 -0.438 LEU 4 HD21 polymer 1 1 106 ? ? ? 
PRD_002454 H41 H41 H  0 0 N N N -5.729  34.775 36.298 -0.195  -3.611 -2.107 LEU 4 HD22 polymer 1 1 107 ? ? ? 
PRD_002454 H42 H42 H  0 0 N N N -6.481  33.448 37.246 1.550   -3.479 -1.780 LEU 4 HD23 polymer 1 1 108 ? ? ? 
PRD_002454 H43 H43 H  0 1 N N N -11.065 33.326 33.254 -1.223  0.156  -0.844 GLN 5 H    polymer 1 1 109 ? ? ? 
PRD_002454 H44 H44 H  0 1 N N N -10.565 30.438 32.738 -2.337  0.178  1.855  GLN 5 HA   polymer 1 1 110 ? ? ? 
PRD_002454 H45 H45 H  0 1 N N N -12.830 31.704 34.253 -2.841  2.436  -0.133 GLN 5 HB2  polymer 1 1 111 ? ? ? 
PRD_002454 H46 H46 H  0 1 N N N -12.880 30.035 33.592 -3.785  2.168  1.352  GLN 5 HB3  polymer 1 1 112 ? ? ? 
PRD_002454 H47 H47 H  0 1 N N N -10.656 31.041 35.380 -1.720  2.398  2.705  GLN 5 HG2  polymer 1 1 113 ? ? ? 
PRD_002454 H48 H48 H  0 1 N N N -12.173 30.325 36.020 -0.776  2.666  1.220  GLN 5 HG3  polymer 1 1 114 ? ? ? 
PRD_002454 H49 H49 H  0 0 N N N -9.141  27.958 34.989 -0.507  4.801  2.843  GLN 5 HE21 polymer 1 1 115 ? ? ? 
PRD_002454 H50 H50 H  0 0 N N N -9.026  29.684 34.904 -1.530  6.066  2.422  GLN 5 HE22 polymer 1 1 116 ? ? ? 
PRD_002454 H51 H51 H  0 1 N N N -10.487 32.517 30.895 -4.998  0.320  1.458  PHE 6 H    polymer 1 1 117 ? ? ? 
PRD_002454 H52 H52 H  0 1 N N N -12.872 32.728 29.324 -5.726  -0.892 -1.097 PHE 6 HA   polymer 1 1 118 ? ? ? 
PRD_002454 H53 H53 H  0 1 N N N -10.936 34.293 29.405 -5.942  -2.405 1.543  PHE 6 HB2  polymer 1 1 119 ? ? ? 
PRD_002454 H54 H54 H  0 1 N N N -9.956  33.053 28.551 -6.726  -2.904 0.025  PHE 6 HB3  polymer 1 1 120 ? ? ? 
PRD_002454 H55 H55 H  0 1 N N N -12.586 35.562 28.243 -3.529  -2.511 1.789  PHE 6 HD1  polymer 1 1 121 ? ? ? 
PRD_002454 H56 H56 H  0 1 N N N -10.378 32.527 26.259 -5.411  -3.717 -1.843 PHE 6 HD2  polymer 1 1 122 ? ? ? 
PRD_002454 H57 H57 H  0 1 N N N -13.327 36.429 26.080 -1.441  -3.598 1.068  PHE 6 HE1  polymer 1 1 123 ? ? ? 
PRD_002454 H58 H58 H  0 1 N N N -11.090 33.412 24.098 -3.322  -4.805 -2.564 PHE 6 HE2  polymer 1 1 124 ? ? ? 
PRD_002454 H59 H59 H  0 1 N N N -12.571 35.372 24.011 -1.336  -4.741 -1.110 PHE 6 HZ   polymer 1 1 125 ? ? ? 
PRD_002454 H60 H60 H  0 1 N N N -10.175 30.458 29.375 -8.310  -1.583 -0.776 PCS 7 H    polymer 1 1 126 ? ? ? 
PRD_002454 H61 H61 H  0 1 N N N -11.237 29.071 26.950 -9.516  0.885  0.215  PCS 7 HA   polymer 1 1 127 ? ? ? 
PRD_002454 H62 H62 H  0 1 N N N -8.351  29.222 27.935 -10.699 -1.587 -1.127 PCS 7 HB2  polymer 1 1 128 ? ? ? 
PRD_002454 H63 H63 H  0 1 N N N -8.946  28.210 26.576 -11.626 -0.129 -0.698 PCS 7 HB3  polymer 1 1 129 ? ? ? 
PRD_002454 H64 H64 H  0 1 N N N -7.734  31.453 27.554 -9.041  -1.529 -2.901 PCS 7 HD1  polymer 1 1 130 ? ? ? 
PRD_002454 H65 H65 H  0 1 N N N -10.005 29.416 24.561 -11.267 1.963  -1.877 PCS 7 HD2  polymer 1 1 131 ? ? ? 
PRD_002454 H66 H66 H  0 1 N N N -9.663  31.308 23.017 -10.542 3.038  -3.970 PCS 7 HE2  polymer 1 1 132 ? ? ? 
PRD_002454 H67 H67 H  0 1 N N N -8.352  33.268 23.736 -9.068  1.830  -5.530 PCS 7 HZ   polymer 1 1 133 ? ? ? 
PRD_002454 H68 H68 H  0 1 N N N -7.340  33.319 25.995 -8.319  -0.454 -4.996 PCS 7 HE1  polymer 1 1 134 ? ? ? 
PRD_002454 H69 H69 H  0 1 N N N -10.913 27.838 30.882 -10.965 0.964  2.409  PCS 7 HT1  polymer 1 1 135 ? ? ? 
PRD_002454 H70 H70 H  0 1 N N N -12.420 28.198 29.972 -12.150 -0.031 1.530  PCS 7 HT2  polymer 1 1 136 ? ? ? 
# 
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_002454 N1  C1  SING N N 1   
PRD_002454 N1  H1  SING N N 2   
PRD_002454 N1  H2  SING N N 3   
PRD_002454 C1  C2  SING N N 4   
PRD_002454 C1  C3  SING N N 5   
PRD_002454 C1  H3  SING N N 6   
PRD_002454 C2  O1  DOUB N N 7   
PRD_002454 C3  C4  SING N N 8   
PRD_002454 C3  H4  SING N N 9   
PRD_002454 C3  H5  SING N N 10  
PRD_002454 C4  C5  SING N N 11  
PRD_002454 C4  H6  SING N N 12  
PRD_002454 C4  H7  SING N N 13  
PRD_002454 C5  C6  SING N N 14  
PRD_002454 C5  H8  SING N N 15  
PRD_002454 C5  H9  SING N N 16  
PRD_002454 C6  N2  SING N N 17  
PRD_002454 C6  H10 SING N N 18  
PRD_002454 C6  H11 SING N N 19  
PRD_002454 N2  H12 SING N N 20  
PRD_002454 N2  H13 SING N N 21  
PRD_002454 N2  H14 SING N N 22  
PRD_002454 N3  C7  SING N N 23  
PRD_002454 N3  H15 SING N N 24  
PRD_002454 C7  C8  SING N N 25  
PRD_002454 C7  C9  SING N N 26  
PRD_002454 C7  H16 SING N N 27  
PRD_002454 C8  O2  DOUB N N 28  
PRD_002454 C9  C10 SING N N 29  
PRD_002454 C9  H17 SING N N 30  
PRD_002454 C9  H18 SING N N 31  
PRD_002454 C10 C11 SING N N 32  
PRD_002454 C10 C12 SING N N 33  
PRD_002454 C10 H19 SING N N 34  
PRD_002454 C11 H20 SING N N 35  
PRD_002454 C11 H21 SING N N 36  
PRD_002454 C11 H22 SING N N 37  
PRD_002454 C12 H23 SING N N 38  
PRD_002454 C12 H24 SING N N 39  
PRD_002454 C12 H25 SING N N 40  
PRD_002454 N4  C13 SING N N 41  
PRD_002454 N4  H26 SING N N 42  
PRD_002454 C13 C14 SING N N 43  
PRD_002454 C13 C15 SING N N 44  
PRD_002454 C13 H27 SING N N 45  
PRD_002454 C14 O3  DOUB N N 46  
PRD_002454 C15 C16 SING N N 47  
PRD_002454 C15 H28 SING N N 48  
PRD_002454 C15 H29 SING N N 49  
PRD_002454 C16 O4  DOUB N N 50  
PRD_002454 C16 N5  SING N N 51  
PRD_002454 N5  H30 SING N N 52  
PRD_002454 N5  H31 SING N N 53  
PRD_002454 N6  C17 SING N N 54  
PRD_002454 N6  H32 SING N N 55  
PRD_002454 C17 C18 SING N N 56  
PRD_002454 C17 C19 SING N N 57  
PRD_002454 C17 H33 SING N N 58  
PRD_002454 C18 O5  DOUB N N 59  
PRD_002454 C19 C20 SING N N 60  
PRD_002454 C19 H34 SING N N 61  
PRD_002454 C19 H35 SING N N 62  
PRD_002454 C20 C21 SING N N 63  
PRD_002454 C20 C22 SING N N 64  
PRD_002454 C20 H36 SING N N 65  
PRD_002454 C21 H37 SING N N 66  
PRD_002454 C21 H38 SING N N 67  
PRD_002454 C21 H39 SING N N 68  
PRD_002454 C22 H40 SING N N 69  
PRD_002454 C22 H41 SING N N 70  
PRD_002454 C22 H42 SING N N 71  
PRD_002454 N7  C23 SING N N 72  
PRD_002454 N7  H43 SING N N 73  
PRD_002454 C23 C24 SING N N 74  
PRD_002454 C23 C25 SING N N 75  
PRD_002454 C23 H44 SING N N 76  
PRD_002454 C24 O6  DOUB N N 77  
PRD_002454 C25 C26 SING N N 78  
PRD_002454 C25 H45 SING N N 79  
PRD_002454 C25 H46 SING N N 80  
PRD_002454 C26 C27 SING N N 81  
PRD_002454 C26 H47 SING N N 82  
PRD_002454 C26 H48 SING N N 83  
PRD_002454 C27 O7  DOUB N N 84  
PRD_002454 C27 N8  SING N N 85  
PRD_002454 N8  H49 SING N N 86  
PRD_002454 N8  H50 SING N N 87  
PRD_002454 N9  C28 SING N N 88  
PRD_002454 N9  H51 SING N N 89  
PRD_002454 C28 C29 SING N N 90  
PRD_002454 C28 C30 SING N N 91  
PRD_002454 C28 H52 SING N N 92  
PRD_002454 C29 O8  DOUB N N 93  
PRD_002454 C30 C31 SING N N 94  
PRD_002454 C30 H53 SING N N 95  
PRD_002454 C30 H54 SING N N 96  
PRD_002454 C31 C32 DOUB Y N 97  
PRD_002454 C31 C33 SING Y N 98  
PRD_002454 C32 C34 SING Y N 99  
PRD_002454 C32 H55 SING N N 100 
PRD_002454 C33 C35 DOUB Y N 101 
PRD_002454 C33 H56 SING N N 102 
PRD_002454 C34 C36 DOUB Y N 103 
PRD_002454 C34 H57 SING N N 104 
PRD_002454 C35 C36 SING Y N 105 
PRD_002454 C35 H58 SING N N 106 
PRD_002454 C36 H59 SING N N 107 
PRD_002454 N10 C37 SING N N 108 
PRD_002454 N10 H60 SING N N 109 
PRD_002454 C37 C38 SING N N 110 
PRD_002454 C37 C39 SING N N 111 
PRD_002454 C37 H61 SING N N 112 
PRD_002454 C38 O9  DOUB N N 113 
PRD_002454 C38 C46 SING N N 114 
PRD_002454 C39 C41 SING N N 115 
PRD_002454 C39 H62 SING N N 116 
PRD_002454 C39 H63 SING N N 117 
PRD_002454 C40 C41 DOUB Y N 118 
PRD_002454 C40 C45 SING Y N 119 
PRD_002454 C40 H64 SING N N 120 
PRD_002454 C41 C42 SING Y N 121 
PRD_002454 C42 C43 DOUB Y N 122 
PRD_002454 C42 H65 SING N N 123 
PRD_002454 C43 C44 SING Y N 124 
PRD_002454 C43 H66 SING N N 125 
PRD_002454 C44 C45 DOUB Y N 126 
PRD_002454 C44 H67 SING N N 127 
PRD_002454 C45 H68 SING N N 128 
PRD_002454 C46 CL1 SING N N 129 
PRD_002454 C46 H69 SING N N 130 
PRD_002454 C46 H70 SING N N 131 
PRD_002454 C2  N3  SING N N 132 
PRD_002454 C8  N4  SING N N 133 
PRD_002454 C14 N6  SING N N 134 
PRD_002454 C18 N7  SING N N 135 
PRD_002454 C24 N9  SING N N 136 
PRD_002454 C29 N10 SING N N 137 
# 
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_002454 InChI            InChI                1.06  "InChI=1S/C46H69ClN10O9/c1-27(2)21-34(54-41(61)31(49)17-11-12-20-48)44(64)57-37(25-40(51)60)46(66)55-35(22-28(3)4)43(63)52-32(18-19-39(50)59)42(62)56-36(24-30-15-9-6-10-16-30)45(65)53-33(38(58)26-47)23-29-13-7-5-8-14-29/h5-10,13-16,27-28,31-37H,11-12,17-26,48-49H2,1-4H3,(H2,50,59)(H2,51,60)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,56,62)(H,57,64)/p+1/t31-,32-,33-,34-,35-,36-,37-/m0/s1" 
PRD_002454 InChIKey         InChI                1.06  BQQQBMIVNALNCY-PEAOEFARSA-O                                                                                                                                                                                                                                                                                                                                                                       
PRD_002454 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)CCl"                                                                                                                                                                                                                                     
PRD_002454 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](N)CCCC[NH3+])C(=O)N[CH](CC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)CCl"                                                                                                                                                                                                                                                  
PRD_002454 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)NC(=O)[C@H](CCCC[NH3+])N"                                                                                                                                                                                                                                     
PRD_002454 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)CCl)NC(=O)C(CCCC[NH3+])N"                                                                                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002454 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(5~{S})-5-azanyl-6-[[(2~{S})-1-[[(2~{S})-4-azanyl-1-[[(2~{S})-1-[[(2~{S})-5-azanyl-1-[[(2~{S})-1-[[(2~{S})-4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-oxidanylidene-hexyl]azanium" 
# 
