data_PRDCC_002562
# 
_chem_comp.id                                    PRD_002562 
_chem_comp.name                                  "MCR-ALA-7T2-GLY-004-7T2-SER-7T2-ALA-GLY-NH2 inhibitor" 
_chem_comp.formula                               "C53 H61 Cl3 N10 O11 S" 
_chem_comp.formula_weight                        1152.536 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002562 C1  C1  C  0 1 N N N 17.108 36.717 -30.954 -0.217  5.804  -1.982 MCR 1  C   polymer 1 1 Y N Y 1   
PRD_002562 O1  O1  O  0 1 N N N 15.914 37.029 -30.808 -0.688  5.256  -2.956 MCR 1  O   polymer 1 1 Y N Y 2   
PRD_002562 C2  C2  C  0 1 N N N 18.043 36.725 -29.782 -1.123  6.478  -0.984 MCR 1  CA  polymer 1 1 Y N N 3   
PRD_002562 S1  S1  S  0 1 N N N 18.507 35.005 -29.393 -2.734  6.800  -1.752 MCR 1  S2  polymer 1 1 Y Y N 4   
PRD_002562 N1  N1  N  0 1 N N N 17.682 36.324 -32.122 1.117   5.806  -1.788 ALA 2  N   polymer 1 1 Y Y N 5   
PRD_002562 C3  C3  C  0 1 N N S 16.787 36.267 -33.262 1.999   5.146  -2.754 ALA 2  CA  polymer 1 1 Y N N 6   
PRD_002562 C4  C4  C  0 1 N N N 16.757 34.799 -33.643 3.038   4.340  -2.018 ALA 2  C   polymer 1 1 Y N Y 7   
PRD_002562 O2  O2  O  0 1 N N N 17.719 34.449 -34.301 3.137   4.420  -0.812 ALA 2  O   polymer 1 1 Y N Y 8   
PRD_002562 C5  C5  C  0 1 N N N 17.203 37.168 -34.454 2.690   6.202  -3.619 ALA 2  CB  polymer 1 1 N N N 9   
PRD_002562 N2  N2  N  0 1 N N N 15.778 33.916 -33.291 3.864   3.523  -2.726 7T2 3  N   polymer 1 1 Y Y N 10  
PRD_002562 C6  C6  C  0 1 N N N 14.249 33.552 -31.279 4.718   1.295  -2.285 7T2 3  C   polymer 1 1 Y N Y 11  
PRD_002562 O3  O3  O  0 1 N N N 13.413 32.678 -31.410 4.154   0.946  -3.300 7T2 3  O   polymer 1 1 Y N Y 12  
PRD_002562 C7  C7  C  0 1 N N S 14.620 34.375 -32.504 4.863   2.758  -1.952 7T2 3  CA  polymer 1 1 Y N N 13  
PRD_002562 C8  C8  C  0 1 N N N 13.331 34.282 -33.343 4.623   2.970  -0.456 7T2 3  CB  polymer 1 1 N N N 14  
PRD_002562 C9  C9  C  0 1 Y N N 13.449 35.202 -34.550 5.681   2.239  0.330  7T2 3  CG  polymer 1 1 N N N 15  
PRD_002562 C10 C10 C  0 1 Y N N 12.928 36.518 -34.505 5.316   1.259  1.234  7T2 3  CD1 polymer 1 1 N N N 16  
PRD_002562 C11 C11 C  0 1 Y N N 14.094 34.727 -35.708 7.016   2.544  0.143  7T2 3  CD2 polymer 1 1 N N N 17  
PRD_002562 C12 C12 C  0 1 Y N N 13.051 37.376 -35.602 6.285   0.584  1.951  7T2 3  CE1 polymer 1 1 N N N 18  
PRD_002562 C13 C13 C  0 1 Y N N 14.214 35.575 -36.824 7.986   1.873  0.863  7T2 3  CE2 polymer 1 1 N N N 19  
PRD_002562 C14 C14 C  0 1 Y N N 13.695 36.887 -36.762 7.622   0.889  1.764  7T2 3  CZ  polymer 1 1 N N N 20  
PRD_002562 C15 C15 C  0 1 N N N 15.915 32.537 -33.769 3.767   3.407  -4.183 7T2 3  CM  polymer 1 1 N N N 21  
PRD_002562 CL1 CL1 CL 0 0 N N N 13.862 37.902 -38.182 8.840   0.042  2.665  7T2 3  CL  polymer 1 1 N N N 22  
PRD_002562 N3  N3  N  0 1 N N N 14.854 33.810 -30.090 5.233   0.371  -1.422 GLY 4  N   polymer 1 1 Y Y N 23  
PRD_002562 C16 C16 C  0 1 N N N 14.559 33.081 -28.867 5.049   -1.043 -1.817 GLY 4  CA  polymer 1 1 Y N N 24  
PRD_002562 C17 C17 C  0 1 N N N 15.279 31.771 -28.959 4.224   -1.736 -0.763 GLY 4  C   polymer 1 1 Y N Y 25  
PRD_002562 O4  O4  O  0 1 N N N 14.875 30.845 -28.283 4.024   -1.204 0.309  GLY 4  O   polymer 1 1 Y N Y 26  
PRD_002562 C18 C18 C  0 1 N N N 18.265 30.246 -28.997 1.546   -3.830 -0.334 004 5  C   polymer 1 1 Y N Y 27  
PRD_002562 N4  N4  N  0 1 N N N 16.339 31.671 -29.792 3.706   -2.966 -1.031 004 5  N   polymer 1 1 Y Y N 28  
PRD_002562 O5  O5  O  0 1 N N N 18.759 31.278 -28.569 1.222   -3.794 -1.503 004 5  O   polymer 1 1 Y N Y 29  
PRD_002562 C19 C19 C  0 1 N N S 17.068 30.407 -29.923 2.985   -3.635 0.070  004 5  CA  polymer 1 1 Y N N 30  
PRD_002562 C20 C20 C  0 1 Y N N 17.603 30.381 -31.369 3.049   -2.779 1.309  004 5  CB  polymer 1 1 N N N 31  
PRD_002562 C21 C21 C  0 1 Y N N 18.627 30.320 -33.999 3.167   -1.209 3.581  004 5  CE  polymer 1 1 N N N 32  
PRD_002562 C22 C22 C  0 1 Y N N 17.659 29.391 -33.597 4.079   -2.231 3.399  004 5  CD1 polymer 1 1 N N N 33  
PRD_002562 C23 C23 C  0 1 Y N N 19.088 31.279 -33.088 2.198   -0.969 2.624  004 5  CD2 polymer 1 1 N N N 34  
PRD_002562 C24 C24 C  0 1 Y N N 17.153 29.419 -32.288 4.021   -3.016 2.263  004 5  CG1 polymer 1 1 N N N 35  
PRD_002562 C25 C25 C  0 1 Y N N 18.584 31.310 -31.777 2.140   -1.754 1.488  004 5  CG2 polymer 1 1 N N N 36  
PRD_002562 N5  N5  N  0 1 N N N 18.756 28.995 -28.698 0.615   -4.050 0.640  7T2 6  N   polymer 1 1 Y Y N 37  
PRD_002562 C26 C26 C  0 1 N N N 19.963 29.565 -26.558 -1.679  -3.318 0.943  7T2 6  C   polymer 1 1 Y N Y 38  
PRD_002562 O6  O6  O  0 1 N N N 20.661 30.544 -26.478 -1.289  -2.789 1.962  7T2 6  O   polymer 1 1 Y N Y 39  
PRD_002562 C27 C27 C  0 1 N N S 19.939 28.800 -27.835 -0.774  -4.239 0.166  7T2 6  CA  polymer 1 1 Y N N 40  
PRD_002562 C28 C28 C  0 1 N N N 21.146 29.217 -28.674 -1.201  -5.691 0.394  7T2 6  CB  polymer 1 1 N N N 41  
PRD_002562 C29 C29 C  0 1 Y N N 21.295 28.199 -29.790 -0.361  -6.602 -0.463 7T2 6  CG  polymer 1 1 N N N 42  
PRD_002562 C30 C30 C  0 1 Y N N 21.034 28.634 -31.087 -0.773  -6.919 -1.744 7T2 6  CD1 polymer 1 1 N N N 43  
PRD_002562 C31 C31 C  0 1 Y N N 21.682 26.879 -29.507 0.824   -7.116 0.029  7T2 6  CD2 polymer 1 1 N N N 44  
PRD_002562 C32 C32 C  0 1 Y N N 21.174 27.730 -32.132 -0.001  -7.751 -2.533 7T2 6  CE1 polymer 1 1 N N N 45  
PRD_002562 C33 C33 C  0 1 Y N N 21.812 25.987 -30.555 1.595   -7.951 -0.757 7T2 6  CE2 polymer 1 1 N N N 46  
PRD_002562 C34 C34 C  0 1 Y N N 21.553 26.416 -31.858 1.185   -8.266 -2.040 7T2 6  CZ  polymer 1 1 N N N 47  
PRD_002562 C35 C35 C  0 1 N N N 18.100 27.806 -29.282 0.967   -4.095 2.061  7T2 6  CM  polymer 1 1 N N N 48  
PRD_002562 CL2 CL2 CL 0 0 N N N 21.723 25.313 -33.201 2.156   -9.311 -3.030 7T2 6  CL  polymer 1 1 N N N 49  
PRD_002562 N6  N6  N  0 1 N N N 19.235 29.077 -25.563 -2.939  -3.088 0.484  SER 7  N   polymer 1 1 Y Y N 50  
PRD_002562 C36 C36 C  0 1 N N S 19.197 29.763 -24.277 -3.777  -2.171 1.283  SER 7  CA  polymer 1 1 Y N N 51  
PRD_002562 C37 C37 C  0 1 N N N 18.792 31.224 -24.371 -4.199  -1.015 0.413  SER 7  C   polymer 1 1 Y N Y 52  
PRD_002562 O7  O7  O  0 1 N N N 19.621 32.003 -23.939 -4.109  -1.086 -0.794 SER 7  O   polymer 1 1 Y N Y 53  
PRD_002562 C38 C38 C  0 1 N N N 20.569 29.550 -23.596 -2.974  -1.650 2.476  SER 7  CB  polymer 1 1 N N N 54  
PRD_002562 O8  O8  O  0 1 N N N 20.519 28.258 -22.960 -1.924  -0.800 2.008  SER 7  OG  polymer 1 1 N N N 55  
PRD_002562 N7  N7  N  0 1 N N N 17.595 31.641 -24.885 -4.682  0.114  1.009  7T2 8  N   polymer 1 1 Y Y N 56  
PRD_002562 C39 C39 C  0 1 N N N 18.265 33.904 -25.632 -4.088  2.329  0.259  7T2 8  C   polymer 1 1 Y N Y 57  
PRD_002562 O9  O9  O  0 1 N N N 18.347 35.071 -25.294 -3.252  2.306  1.137  7T2 8  O   polymer 1 1 Y N Y 58  
PRD_002562 C40 C40 C  0 1 N N S 17.263 33.084 -24.884 -5.074  1.205  0.089  7T2 8  CA  polymer 1 1 Y N N 59  
PRD_002562 C41 C41 C  0 1 N N N 17.031 33.726 -23.490 -6.490  1.677  0.427  7T2 8  CB  polymer 1 1 N N N 60  
PRD_002562 C42 C42 C  0 1 Y N N 15.848 32.900 -22.996 -7.468  0.563  0.160  7T2 8  CG  polymer 1 1 N N N 61  
PRD_002562 C43 C43 C  0 1 Y N N 16.067 31.825 -22.117 -8.050  0.438  -1.087 7T2 8  CD1 polymer 1 1 N N N 62  
PRD_002562 C44 C44 C  0 1 Y N N 14.567 33.189 -23.486 -7.779  -0.338 1.162  7T2 8  CD2 polymer 1 1 N N N 63  
PRD_002562 C45 C45 C  0 1 Y N N 15.003 31.040 -21.696 -8.944  -0.588 -1.334 7T2 8  CE1 polymer 1 1 N N N 64  
PRD_002562 C46 C46 C  0 1 Y N N 13.499 32.410 -23.072 -8.676  -1.361 0.918  7T2 8  CE2 polymer 1 1 N N N 65  
PRD_002562 C47 C47 C  0 1 Y N N 13.732 31.347 -22.188 -9.255  -1.490 -0.332 7T2 8  CZ  polymer 1 1 N N N 66  
PRD_002562 C48 C48 C  0 1 N N N 16.630 30.650 -25.368 -4.805  0.238  2.464  7T2 8  CM  polymer 1 1 N N N 67  
PRD_002562 CL3 CL3 CL 0 0 N N N 12.384 30.359 -21.665 -10.378 -2.777 -0.640 7T2 8  CL  polymer 1 1 N N N 68  
PRD_002562 N8  N8  N  0 1 N N N 19.002 33.313 -26.596 -4.169  3.391  -0.589 ALA 9  N   polymer 1 1 Y Y N 69  
PRD_002562 C49 C49 C  0 1 N N S 20.032 34.023 -27.352 -3.206  4.487  -0.371 ALA 9  CA  polymer 1 1 Y N N 70  
PRD_002562 C50 C50 C  0 1 N N N 21.186 34.363 -26.426 -2.795  4.516  1.079  ALA 9  C   polymer 1 1 Y N Y 71  
PRD_002562 O10 O10 O  0 1 N N N 22.244 34.622 -26.969 -3.638  4.595  1.947  ALA 9  O   polymer 1 1 Y N Y 72  
PRD_002562 C51 C51 C  0 1 N N N 19.569 35.354 -27.964 -3.872  5.814  -0.741 ALA 9  CB  polymer 1 1 N N N 73  
PRD_002562 N9  N9  N  0 1 N N N 21.008 34.378 -25.072 -1.490  4.455  1.411  GLY 10 N   polymer 1 1 Y Y N 74  
PRD_002562 C52 C52 C  0 1 N N N 22.044 34.711 -24.100 -1.095  4.380  2.819  GLY 10 CA  polymer 1 1 Y N N 75  
PRD_002562 C53 C53 C  0 1 N N N 23.033 33.586 -24.066 0.408   4.322  2.917  GLY 10 C   polymer 1 1 Y N Y 76  
PRD_002562 O11 O11 O  0 1 N N N 23.622 33.312 -25.106 1.082   4.340  1.910  GLY 10 O   polymer 1 1 Y N Y 77  
PRD_002562 N10 N10 N  0 1 N N N 23.211 32.917 -22.898 1.002   4.249  4.125  NH2 11 N   polymer 1 1 Y Y N 78  
PRD_002562 H1  H1  H  0 1 N N N 18.944 37.304 -30.031 -1.256  5.829  -0.118 MCR 1  HA  polymer 1 1 Y N N 79  
PRD_002562 H2  H2  H  0 1 N N N 17.544 37.179 -28.913 -0.676  7.420  -0.667 MCR 1  H22 polymer 1 1 Y N N 80  
PRD_002562 H3  H3  H  0 1 N N N 18.652 36.091 -32.190 1.494   6.244  -1.009 ALA 2  H   polymer 1 1 Y Y N 81  
PRD_002562 H4  H4  H  0 1 N N N 15.776 36.565 -32.946 1.410   4.484  -3.390 ALA 2  HA  polymer 1 1 Y N N 82  
PRD_002562 H5  H5  H  0 1 N N N 16.471 37.061 -35.268 3.278   6.863  -2.983 ALA 2  HB1 polymer 1 1 N N N 83  
PRD_002562 H6  H6  H  0 1 N N N 17.236 38.217 -34.126 3.345   5.711  -4.338 ALA 2  HB2 polymer 1 1 N N N 84  
PRD_002562 H7  H7  H  0 1 N N N 18.197 36.865 -34.813 1.938   6.784  -4.151 ALA 2  HB3 polymer 1 1 N N N 85  
PRD_002562 H8  H8  H  0 1 N N N 14.770 35.422 -32.201 5.865   3.097  -2.214 7T2 3  HA  polymer 1 1 Y N N 86  
PRD_002562 H9  H9  H  0 1 N N N 12.471 34.589 -32.730 4.672   4.035  -0.228 7T2 3  H5  polymer 1 1 N N N 87  
PRD_002562 H10 H10 H  0 1 N N N 13.188 33.246 -33.683 3.640   2.586  -0.187 7T2 3  H6  polymer 1 1 N N N 88  
PRD_002562 H11 H11 H  0 1 N N N 12.429 36.863 -33.612 4.272   1.021  1.380  7T2 3  H7  polymer 1 1 N N N 89  
PRD_002562 H12 H12 H  0 1 N N N 14.492 33.723 -35.739 7.301   3.307  -0.567 7T2 3  H8  polymer 1 1 N N N 90  
PRD_002562 H13 H13 H  0 1 N N N 12.665 38.384 -35.564 6.000   -0.184 2.655  7T2 3  H9  polymer 1 1 N N N 91  
PRD_002562 H14 H14 H  0 1 N N N 14.700 35.225 -37.723 9.030   2.112  0.716  7T2 3  H10 polymer 1 1 N N N 92  
PRD_002562 H15 H15 H  0 1 N N N 16.856 32.435 -34.330 2.969   4.053  -4.547 7T2 3  H11 polymer 1 1 N N N 93  
PRD_002562 H16 H16 H  0 1 N N N 15.924 31.850 -32.910 4.713   3.708  -4.635 7T2 3  H12 polymer 1 1 N N N 94  
PRD_002562 H17 H17 H  0 1 N N N 15.068 32.291 -34.426 3.549   2.373  -4.452 7T2 3  H13 polymer 1 1 N N N 95  
PRD_002562 H18 H18 H  0 1 N N N 15.538 34.539 -30.054 5.689   0.624  -0.605 GLY 4  H   polymer 1 1 Y Y N 96  
PRD_002562 H19 H19 H  0 1 N N N 14.914 33.648 -27.994 4.532   -1.092 -2.776 GLY 4  HA2 polymer 1 1 Y N N 97  
PRD_002562 H20 H20 H  0 1 N N N 13.476 32.912 -28.779 6.021   -1.530 -1.898 GLY 4  HA3 polymer 1 1 Y N N 98  
PRD_002562 H21 H21 H  0 1 N N N 16.628 32.467 -30.324 3.806   -3.382 -1.901 004 5  H   polymer 1 1 Y Y N 99  
PRD_002562 H22 H22 H  0 1 N N N 16.382 29.559 -29.780 3.443   -4.604 0.270  004 5  HA  polymer 1 1 Y N N 100 
PRD_002562 H23 H23 H  0 1 N N N 19.016 30.297 -35.006 3.210   -0.598 4.471  004 5  HE  polymer 1 1 N N N 101 
PRD_002562 H24 H24 H  0 1 N N N 17.301 28.650 -34.297 4.836   -2.419 4.147  004 5  HD1 polymer 1 1 N N N 102 
PRD_002562 H25 H25 H  0 1 N N N 19.834 31.997 -33.395 1.485   -0.170 2.766  004 5  HD2 polymer 1 1 N N N 103 
PRD_002562 H26 H26 H  0 1 N N N 16.411 28.695 -31.985 4.734   -3.815 2.121  004 5  HG1 polymer 1 1 N N N 104 
PRD_002562 H27 H27 H  0 1 N N N 18.949 32.048 -31.078 1.383   -1.566 0.740  004 5  HG2 polymer 1 1 N N N 105 
PRD_002562 H28 H28 H  0 1 N N N 20.036 27.729 -27.604 -0.834  -4.003 -0.897 7T2 6  HA  polymer 1 1 Y N N 106 
PRD_002562 H29 H29 H  0 1 N N N 22.052 29.227 -28.050 -1.062  -5.949 1.444  7T2 6  H5  polymer 1 1 N N N 107 
PRD_002562 H30 H30 H  0 1 N N N 20.982 30.219 -29.098 -2.251  -5.807 0.127  7T2 6  H6  polymer 1 1 N N N 108 
PRD_002562 H31 H31 H  0 1 N N N 20.729 29.653 -31.276 -1.699  -6.518 -2.128 7T2 6  H7  polymer 1 1 N N N 109 
PRD_002562 H32 H32 H  0 1 N N N 21.874 26.567 -28.491 1.148   -6.864 1.028  7T2 6  H8  polymer 1 1 N N N 110 
PRD_002562 H33 H33 H  0 1 N N N 20.991 28.042 -33.149 -0.321  -7.996 -3.534 7T2 6  H9  polymer 1 1 N N N 111 
PRD_002562 H34 H34 H  0 1 N N N 22.112 24.966 -30.367 2.521   -8.352 -0.372 7T2 6  H10 polymer 1 1 N N N 112 
PRD_002562 H35 H35 H  0 1 N N N 17.242 28.123 -29.893 0.908   -3.091 2.482  7T2 6  H11 polymer 1 1 N N N 113 
PRD_002562 H36 H36 H  0 1 N N N 18.819 27.263 -29.913 0.274   -4.751 2.586  7T2 6  H12 polymer 1 1 N N N 114 
PRD_002562 H37 H37 H  0 1 N N N 17.750 27.146 -28.474 1.983   -4.476 2.171  7T2 6  H13 polymer 1 1 N N N 115 
PRD_002562 H38 H38 H  0 1 N N N 18.710 28.236 -25.695 -3.270  -3.504 -0.327 SER 7  H   polymer 1 1 Y Y N 116 
PRD_002562 H39 H39 H  0 1 N N N 18.448 29.259 -23.648 -4.661  -2.701 1.639  SER 7  HA  polymer 1 1 Y N N 117 
PRD_002562 H40 H40 H  0 1 N N N 21.373 29.572 -24.347 -3.631  -1.085 3.137  SER 7  HB2 polymer 1 1 N N N 118 
PRD_002562 H41 H41 H  0 1 N N N 20.746 30.335 -22.846 -2.545  -2.491 3.020  SER 7  HB3 polymer 1 1 N N N 119 
PRD_002562 H42 H42 H  0 1 N N N 21.347 28.086 -22.527 -1.373  -0.433 2.712  SER 7  HG  polymer 1 1 N N N 120 
PRD_002562 H43 H43 H  0 1 N N N 16.310 33.188 -25.424 -5.044  0.845  -0.939 7T2 8  HA  polymer 1 1 Y N N 121 
PRD_002562 H44 H44 H  0 1 N N N 16.775 34.793 -23.572 -6.538  1.959  1.479  7T2 8  H5  polymer 1 1 N N N 122 
PRD_002562 H45 H45 H  0 1 N N N 17.909 33.608 -22.838 -6.743  2.539  -0.192 7T2 8  H6  polymer 1 1 N N N 123 
PRD_002562 H46 H46 H  0 1 N N N 17.066 31.609 -21.768 -7.807  1.142  -1.869 7T2 8  H7  polymer 1 1 N N N 124 
PRD_002562 H47 H47 H  0 1 N N N 14.415 34.006 -24.176 -7.320  -0.243 2.135  7T2 8  H8  polymer 1 1 N N N 125 
PRD_002562 H48 H48 H  0 1 N N N 15.153 30.219 -21.011 -9.396  -0.687 -2.309 7T2 8  H9  polymer 1 1 N N N 126 
PRD_002562 H49 H49 H  0 1 N N N 12.500 32.619 -23.425 -8.918  -2.065 1.701  7T2 8  H10 polymer 1 1 N N N 127 
PRD_002562 H50 H50 H  0 1 N N N 17.066 29.643 -25.286 -3.849  0.553  2.883  7T2 8  H11 polymer 1 1 N N N 128 
PRD_002562 H51 H51 H  0 1 N N N 15.714 30.704 -24.761 -5.568  0.978  2.702  7T2 8  H12 polymer 1 1 N N N 129 
PRD_002562 H52 H52 H  0 1 N N N 16.385 30.859 -26.420 -5.088  -0.725 2.888  7T2 8  H13 polymer 1 1 N N N 130 
PRD_002562 H53 H53 H  0 1 N N N 18.836 32.349 -26.802 -4.827  3.424  -1.301 ALA 9  H   polymer 1 1 Y Y N 131 
PRD_002562 H54 H54 H  0 1 N N N 20.405 33.377 -28.161 -2.328  4.332  -0.998 ALA 9  HA  polymer 1 1 Y N N 132 
PRD_002562 H55 H55 H  0 1 N N N 19.004 35.928 -27.215 -4.120  6.362  0.168  ALA 9  HB2 polymer 1 1 N N N 133 
PRD_002562 H56 H56 H  0 1 N N N 20.444 35.936 -28.288 -4.784  5.617  -1.306 ALA 9  HB3 polymer 1 1 N N N 134 
PRD_002562 H57 H57 H  0 1 N N N 20.101 34.144 -24.721 -0.812  4.460  0.716  GLY 10 H   polymer 1 1 Y Y N 135 
PRD_002562 H58 H58 H  0 1 N N N 22.549 35.642 -24.398 -1.459  5.263  3.346  GLY 10 HA2 polymer 1 1 Y N N 136 
PRD_002562 H59 H59 H  0 1 N N N 21.593 34.841 -23.105 -1.524  3.485  3.270  GLY 10 HA3 polymer 1 1 Y N N 137 
PRD_002562 H60 H60 H  0 1 N N N 23.853 32.152 -22.853 0.463   4.234  4.931  NH2 11 HN1 polymer 1 1 Y Y N 138 
PRD_002562 H61 H61 H  0 1 N N N 22.700 33.189 -22.083 1.969   4.211  4.188  NH2 11 HN2 polymer 1 1 Y Y N 139 
# 
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_002562 C1  O1  DOUB N N 1   
PRD_002562 C1  C2  SING N N 2   
PRD_002562 C2  S1  SING N N 3   
PRD_002562 C2  H1  SING N N 4   
PRD_002562 C2  H2  SING N N 5   
PRD_002562 N1  C3  SING N N 6   
PRD_002562 N1  H3  SING N N 7   
PRD_002562 C3  C4  SING N N 8   
PRD_002562 C3  C5  SING N N 9   
PRD_002562 C3  H4  SING N N 10  
PRD_002562 C4  O2  DOUB N N 11  
PRD_002562 C5  H5  SING N N 12  
PRD_002562 C5  H6  SING N N 13  
PRD_002562 C5  H7  SING N N 14  
PRD_002562 C15 N2  SING N N 15  
PRD_002562 CL1 C14 SING N N 16  
PRD_002562 N2  C7  SING N N 17  
PRD_002562 C12 C14 DOUB Y N 18  
PRD_002562 C12 C10 SING Y N 19  
PRD_002562 C14 C13 SING Y N 20  
PRD_002562 C10 C9  DOUB Y N 21  
PRD_002562 C13 C11 DOUB Y N 22  
PRD_002562 C9  C11 SING Y N 23  
PRD_002562 C9  C8  SING N N 24  
PRD_002562 C7  C8  SING N N 25  
PRD_002562 C7  C6  SING N N 26  
PRD_002562 O3  C6  DOUB N N 27  
PRD_002562 C7  H8  SING N N 28  
PRD_002562 C8  H9  SING N N 29  
PRD_002562 C8  H10 SING N N 30  
PRD_002562 C10 H11 SING N N 31  
PRD_002562 C11 H12 SING N N 32  
PRD_002562 C12 H13 SING N N 33  
PRD_002562 C13 H14 SING N N 34  
PRD_002562 C15 H15 SING N N 35  
PRD_002562 C15 H16 SING N N 36  
PRD_002562 C15 H17 SING N N 37  
PRD_002562 N3  C16 SING N N 38  
PRD_002562 N3  H18 SING N N 39  
PRD_002562 C16 C17 SING N N 40  
PRD_002562 C16 H19 SING N N 41  
PRD_002562 C16 H20 SING N N 42  
PRD_002562 C17 O4  DOUB N N 43  
PRD_002562 C18 O5  DOUB N N 44  
PRD_002562 N4  H21 SING N N 45  
PRD_002562 C19 C18 SING N N 46  
PRD_002562 C19 N4  SING N N 47  
PRD_002562 C19 C20 SING N N 48  
PRD_002562 C19 H22 SING N N 49  
PRD_002562 C20 C24 SING Y N 50  
PRD_002562 C21 C22 SING Y N 51  
PRD_002562 C21 H23 SING N N 52  
PRD_002562 C22 H24 SING N N 53  
PRD_002562 C23 C21 DOUB Y N 54  
PRD_002562 C23 H25 SING N N 55  
PRD_002562 C24 C22 DOUB Y N 56  
PRD_002562 C24 H26 SING N N 57  
PRD_002562 C25 C20 DOUB Y N 58  
PRD_002562 C25 C23 SING Y N 59  
PRD_002562 C25 H27 SING N N 60  
PRD_002562 C35 N5  SING N N 61  
PRD_002562 CL2 C34 SING N N 62  
PRD_002562 N5  C27 SING N N 63  
PRD_002562 C32 C34 DOUB Y N 64  
PRD_002562 C32 C30 SING Y N 65  
PRD_002562 C34 C33 SING Y N 66  
PRD_002562 C30 C29 DOUB Y N 67  
PRD_002562 C33 C31 DOUB Y N 68  
PRD_002562 C29 C31 SING Y N 69  
PRD_002562 C29 C28 SING N N 70  
PRD_002562 C27 C28 SING N N 71  
PRD_002562 C27 C26 SING N N 72  
PRD_002562 O6  C26 DOUB N N 73  
PRD_002562 C27 H28 SING N N 74  
PRD_002562 C28 H29 SING N N 75  
PRD_002562 C28 H30 SING N N 76  
PRD_002562 C30 H31 SING N N 77  
PRD_002562 C31 H32 SING N N 78  
PRD_002562 C32 H33 SING N N 79  
PRD_002562 C33 H34 SING N N 80  
PRD_002562 C35 H35 SING N N 81  
PRD_002562 C35 H36 SING N N 82  
PRD_002562 C35 H37 SING N N 83  
PRD_002562 N6  C36 SING N N 84  
PRD_002562 N6  H38 SING N N 85  
PRD_002562 C36 C37 SING N N 86  
PRD_002562 C36 C38 SING N N 87  
PRD_002562 C36 H39 SING N N 88  
PRD_002562 C37 O7  DOUB N N 89  
PRD_002562 C38 O8  SING N N 90  
PRD_002562 C38 H40 SING N N 91  
PRD_002562 C38 H41 SING N N 92  
PRD_002562 O8  H42 SING N N 93  
PRD_002562 C48 N7  SING N N 94  
PRD_002562 CL3 C47 SING N N 95  
PRD_002562 N7  C40 SING N N 96  
PRD_002562 C45 C47 DOUB Y N 97  
PRD_002562 C45 C43 SING Y N 98  
PRD_002562 C47 C46 SING Y N 99  
PRD_002562 C43 C42 DOUB Y N 100 
PRD_002562 C46 C44 DOUB Y N 101 
PRD_002562 C42 C44 SING Y N 102 
PRD_002562 C42 C41 SING N N 103 
PRD_002562 C40 C41 SING N N 104 
PRD_002562 C40 C39 SING N N 105 
PRD_002562 O9  C39 DOUB N N 106 
PRD_002562 C40 H43 SING N N 107 
PRD_002562 C41 H44 SING N N 108 
PRD_002562 C41 H45 SING N N 109 
PRD_002562 C43 H46 SING N N 110 
PRD_002562 C44 H47 SING N N 111 
PRD_002562 C45 H48 SING N N 112 
PRD_002562 C46 H49 SING N N 113 
PRD_002562 C48 H50 SING N N 114 
PRD_002562 C48 H51 SING N N 115 
PRD_002562 C48 H52 SING N N 116 
PRD_002562 N8  C49 SING N N 117 
PRD_002562 N8  H53 SING N N 118 
PRD_002562 C49 C50 SING N N 119 
PRD_002562 C49 C51 SING N N 120 
PRD_002562 C49 H54 SING N N 121 
PRD_002562 C50 O10 DOUB N N 122 
PRD_002562 C51 H55 SING N N 123 
PRD_002562 C51 H56 SING N N 124 
PRD_002562 N9  C52 SING N N 125 
PRD_002562 N9  H57 SING N N 126 
PRD_002562 C52 C53 SING N N 127 
PRD_002562 C52 H58 SING N N 128 
PRD_002562 C52 H59 SING N N 129 
PRD_002562 C53 O11 DOUB N N 130 
PRD_002562 N10 H60 SING N N 131 
PRD_002562 N10 H61 SING N N 132 
PRD_002562 C1  N1  SING N N 133 
PRD_002562 S1  C51 SING N N 134 
PRD_002562 C4  N2  SING N N 135 
PRD_002562 C6  N3  SING N N 136 
PRD_002562 C17 N4  SING N N 137 
PRD_002562 C18 N5  SING N N 138 
PRD_002562 C26 N6  SING N N 139 
PRD_002562 C37 N7  SING N N 140 
PRD_002562 C39 N8  SING N N 141 
PRD_002562 C50 N9  SING N N 142 
PRD_002562 C53 N10 SING N N 143 
# 
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_002562 SMILES           ACDLabs              14.52   "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(NC(=O)CNC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(C)NC(=O)CSC1)c1ccccc1"                              
PRD_002562 SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1NC(=O)CSC[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)C(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc4ccc(Cl)cc4)N(C)C1=O)c5ccccc5)C(=O)NCC(N)=O"  
PRD_002562 SMILES           CACTVS               3.385   "C[CH]1NC(=O)CSC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C(=O)[CH](NC(=O)CNC(=O)[CH](Cc4ccc(Cl)cc4)N(C)C1=O)c5ccccc5)C(=O)NCC(N)=O"           
PRD_002562 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CSCC(=O)N1)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C" 
PRD_002562 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CSCC(=O)N1)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)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_002562 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,6S,9S,12S,15S,21R,24S)-N-(2-amino-2-oxoethyl)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,22,24-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-15-phenyl-1-thia-4,7,10,13,16,19,22,25-octaazacycloheptacosane-3-carboxamide"                                                   
PRD_002562 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},6~{S},9~{S},12~{S},15~{S},21~{S},24~{S})-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,22,24-tetramethyl-5,8,11,14,17,20,23,26-octakis(oxidanylidene)-15-phenyl-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide" 
# 
