data_PRDCC_002554
# 
_chem_comp.id                                    PRD_002554 
_chem_comp.name                                  "MCR-ALA-7T2-GLY-004-7T2-SER-7T2-0NC inhibitor" 
_chem_comp.formula                               "C52 H60 Cl3 N9 O10 S" 
_chem_comp.formula_weight                        1109.511 
_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_002554 C1  C1  C  0 1 N N N 16.645 36.794 -30.926 -0.749  6.602  -1.590 MCR 1 C   polymer 1 1 Y N Y 1   
PRD_002554 O1  O1  O  0 1 N N N 15.466 37.100 -30.734 -1.009  6.603  -2.774 MCR 1 O   polymer 1 1 Y N Y 2   
PRD_002554 C2  C2  C  0 1 N N N 17.606 36.797 -29.754 -1.727  7.184  -0.603 MCR 1 CA  polymer 1 1 Y N N 3   
PRD_002554 S1  S1  S  0 1 N N N 18.513 35.204 -29.644 -3.407  6.651  -1.031 MCR 1 S2  polymer 1 1 Y Y N 4   
PRD_002554 N1  N1  N  0 1 N N N 17.176 36.447 -32.132 0.413   6.076  -1.155 ALA 2 N   polymer 1 1 Y Y N 5   
PRD_002554 C3  C3  C  0 1 N N S 16.363 36.369 -33.355 1.365   5.508  -2.113 ALA 2 CA  polymer 1 1 Y N N 6   
PRD_002554 C4  C4  C  0 1 N N N 16.365 34.891 -33.771 2.441   4.758  -1.371 ALA 2 C   polymer 1 1 Y N Y 7   
PRD_002554 O2  O2  O  0 1 N N N 17.313 34.509 -34.452 2.401   4.665  -0.162 ALA 2 O   polymer 1 1 Y N Y 8   
PRD_002554 C5  C5  C  0 1 N N N 16.778 37.441 -34.412 2.000   6.636  -2.929 ALA 2 CB  polymer 1 1 N N N 9   
PRD_002554 N2  N2  N  0 1 N N N 15.406 33.995 -33.415 3.456   4.187  -2.074 7T2 3 N   polymer 1 1 Y Y N 10  
PRD_002554 C6  C6  C  0 1 N N N 13.996 33.705 -31.349 4.512   2.028  -1.742 7T2 3 C   polymer 1 1 Y N Y 11  
PRD_002554 O3  O3  O  0 1 N N N 13.167 32.816 -31.391 3.921   1.681  -2.743 7T2 3 O   polymer 1 1 Y N Y 12  
PRD_002554 C7  C7  C  0 1 N N S 14.274 34.460 -32.616 4.481   3.466  -1.293 7T2 3 CA  polymer 1 1 Y N N 13  
PRD_002554 C8  C8  C  0 1 N N N 13.005 34.384 -33.471 4.131   3.531  0.196  7T2 3 CB  polymer 1 1 N N N 14  
PRD_002554 C9  C9  C  0 1 Y N N 13.256 35.324 -34.638 5.231   2.887  0.999  7T2 3 CG  polymer 1 1 N N N 15  
PRD_002554 C10 C10 C  0 1 Y N N 13.817 34.848 -35.832 4.992   1.705  1.676  7T2 3 CD1 polymer 1 1 N N N 16  
PRD_002554 C11 C11 C  0 1 Y N N 12.919 36.682 -34.492 6.481   3.475  1.054  7T2 3 CD2 polymer 1 1 N N N 17  
PRD_002554 C12 C12 C  0 1 Y N N 14.027 35.757 -36.874 6.003   1.112  2.408  7T2 3 CE1 polymer 1 1 N N N 18  
PRD_002554 C13 C13 C  0 1 Y N N 13.122 37.590 -35.521 7.491   2.885  1.791  7T2 3 CE2 polymer 1 1 N N N 19  
PRD_002554 C14 C14 C  0 1 Y N N 13.679 37.113 -36.710 7.253   1.700  2.464  7T2 3 CZ  polymer 1 1 N N N 20  
PRD_002554 C15 C15 C  0 1 N N N 15.496 32.610 -33.862 3.529   4.283  -3.534 7T2 3 CM  polymer 1 1 N N N 21  
PRD_002554 CL1 CL1 CL 0 0 N N N 13.952 38.223 -38.028 8.523   0.955  3.385  7T2 3 CL  polymer 1 1 N N N 22  
PRD_002554 N3  N3  N  0 1 N N N 14.631 34.023 -30.201 5.217   1.122  -1.004 GLY 4 N   polymer 1 1 Y Y N 23  
PRD_002554 C16 C16 C  0 1 N N N 14.307 33.254 -28.989 5.202   -0.269 -1.511 GLY 4 CA  polymer 1 1 Y N N 24  
PRD_002554 C17 C17 C  0 1 N N N 15.059 31.940 -29.023 4.400   -1.119 -0.559 GLY 4 C   polymer 1 1 Y N Y 25  
PRD_002554 O4  O4  O  0 1 N N N 14.668 31.025 -28.326 4.092   -0.694 0.534  GLY 4 O   polymer 1 1 Y N Y 26  
PRD_002554 C18 C18 C  0 1 N N N 18.109 30.398 -28.996 1.959   -3.546 -0.450 004 5 C   polymer 1 1 Y N Y 27  
PRD_002554 N4  N4  N  0 1 N N N 16.152 31.811 -29.805 4.026   -2.370 -0.944 004 5 N   polymer 1 1 Y Y N 28  
PRD_002554 O5  O5  O  0 1 N N N 18.623 31.447 -28.659 1.726   -3.538 -1.640 004 5 O   polymer 1 1 Y N Y 29  
PRD_002554 C19 C19 C  0 1 N N S 16.869 30.545 -29.857 3.330   -3.192 0.066  004 5 CA  polymer 1 1 Y N N 30  
PRD_002554 C20 C20 C  0 1 Y N N 17.435 30.536 -31.287 3.201   -2.412 1.349  004 5 CB  polymer 1 1 N N N 31  
PRD_002554 C21 C21 C  0 1 Y N N 18.526 30.569 -33.884 2.964   -0.981 3.703  004 5 CE  polymer 1 1 N N N 32  
PRD_002554 C22 C22 C  0 1 Y N N 17.561 29.622 -33.536 3.969   -1.920 3.563  004 5 CD1 polymer 1 1 N N N 33  
PRD_002554 C23 C23 C  0 1 Y N N 18.949 31.505 -32.940 2.081   -0.754 2.664  004 5 CD2 polymer 1 1 N N N 34  
PRD_002554 C24 C24 C  0 1 Y N N 17.015 29.601 -32.244 4.088   -2.635 2.386  004 5 CG1 polymer 1 1 N N N 35  
PRD_002554 C25 C25 C  0 1 Y N N 18.407 31.486 -31.649 2.199   -1.470 1.487  004 5 CG2 polymer 1 1 N N N 36  
PRD_002554 N5  N5  N  0 1 N N N 18.593 29.151 -28.662 0.986   -3.875 0.449  7T2 6 N   polymer 1 1 Y Y N 37  
PRD_002554 C26 C26 C  0 1 N N N 19.833 29.761 -26.611 -1.407  -3.525 0.659  7T2 6 C   polymer 1 1 Y N Y 38  
PRD_002554 O6  O6  O  0 1 N N N 20.491 30.777 -26.526 -1.200  -3.170 1.800  7T2 6 O   polymer 1 1 Y N Y 39  
PRD_002554 C27 C27 C  0 1 N N S 19.828 28.989 -27.887 -0.330  -4.222 -0.132 7T2 6 CA  polymer 1 1 Y N N 40  
PRD_002554 C28 C28 C  0 1 N N N 20.885 29.450 -28.900 -0.540  -5.736 -0.061 7T2 6 CB  polymer 1 1 N N N 41  
PRD_002554 C29 C29 C  0 1 Y N N 21.104 28.367 -29.954 0.475   -6.425 -0.936 7T2 6 CG  polymer 1 1 N N N 42  
PRD_002554 C30 C30 C  0 1 Y N N 21.493 27.100 -29.507 0.185   -6.675 -2.264 7T2 6 CD1 polymer 1 1 N N N 43  
PRD_002554 C31 C31 C  0 1 Y N N 20.941 28.624 -31.322 1.697   -6.802 -0.412 7T2 6 CD2 polymer 1 1 N N N 44  
PRD_002554 C32 C32 C  0 1 Y N N 21.717 26.089 -30.432 1.117   -7.302 -3.069 7T2 6 CE1 polymer 1 1 N N N 45  
PRD_002554 C33 C33 C  0 1 Y N N 21.172 27.602 -32.250 2.628   -7.434 -1.214 7T2 6 CE2 polymer 1 1 N N N 46  
PRD_002554 C34 C34 C  0 1 Y N N 21.561 26.334 -31.803 2.341   -7.680 -2.545 7T2 6 CZ  polymer 1 1 N N N 47  
PRD_002554 C35 C35 C  0 1 N N N 17.902 27.939 -29.146 1.228   -3.885 1.894  7T2 6 CM  polymer 1 1 N N N 48  
PRD_002554 CL2 CL2 CL 0 0 N N N 21.856 25.020 -32.939 3.512   -8.469 -3.555 7T2 6 CL  polymer 1 1 N N N 49  
PRD_002554 N6  N6  N  0 1 N N N 19.109 29.250 -25.611 -2.616  -3.300 0.075  SER 7 N   polymer 1 1 Y Y N 50  
PRD_002554 C36 C36 C  0 1 N N S 19.018 29.918 -24.297 -3.630  -2.607 0.894  SER 7 CA  polymer 1 1 Y N N 51  
PRD_002554 C37 C37 C  0 1 N N N 18.536 31.368 -24.418 -4.153  -1.426 0.118  SER 7 C   polymer 1 1 Y N Y 52  
PRD_002554 O7  O7  O  0 1 N N N 19.362 32.198 -24.083 -4.059  -1.392 -1.091 SER 7 O   polymer 1 1 Y N Y 53  
PRD_002554 C38 C38 C  0 1 N N N 20.363 29.754 -23.513 -2.993  -2.123 2.198  SER 7 CB  polymer 1 1 N N N 54  
PRD_002554 O8  O8  O  0 1 N N N 20.395 28.436 -22.916 -2.000  -1.137 1.906  SER 7 OG  polymer 1 1 N N N 55  
PRD_002554 N7  N7  N  0 1 N N N 17.290 31.767 -24.854 -4.736  -0.396 0.796  7T2 8 N   polymer 1 1 Y Y N 56  
PRD_002554 C39 C39 C  0 1 N N N 17.975 34.028 -25.619 -4.072  1.727  -0.160 7T2 8 C   polymer 1 1 Y N Y 57  
PRD_002554 O9  O9  O  0 1 N N N 18.058 35.170 -25.241 -2.915  1.388  -0.027 7T2 8 O   polymer 1 1 Y N Y 58  
PRD_002554 C40 C40 C  0 1 N N S 16.951 33.205 -24.897 -5.207  0.734  -0.037 7T2 8 CA  polymer 1 1 Y N N 59  
PRD_002554 C41 C41 C  0 1 N N N 16.677 33.886 -23.527 -6.424  1.386  0.622  7T2 8 CB  polymer 1 1 N N N 60  
PRD_002554 C42 C42 C  0 1 Y N N 15.524 33.019 -23.010 -7.589  0.432  0.583  7T2 8 CG  polymer 1 1 N N N 61  
PRD_002554 C43 C43 C  0 1 Y N N 14.227 33.231 -23.507 -8.309  0.267  -0.586 7T2 8 CD1 polymer 1 1 N N N 62  
PRD_002554 C44 C44 C  0 1 Y N N 15.788 31.980 -22.101 -7.935  -0.284 1.714  7T2 8 CD2 polymer 1 1 N N N 63  
PRD_002554 C45 C45 C  0 1 Y N N 13.192 32.424 -23.071 -9.374  -0.612 -0.624 7T2 8 CE1 polymer 1 1 N N N 64  
PRD_002554 C46 C46 C  0 1 Y N N 14.747 31.171 -21.663 -9.003  -1.160 1.679  7T2 8 CE2 polymer 1 1 N N N 65  
PRD_002554 C47 C47 C  0 1 Y N N 13.464 31.410 -22.153 -9.721  -1.328 0.508  7T2 8 CZ  polymer 1 1 N N N 66  
PRD_002554 C48 C48 C  0 1 N N N 16.261 30.811 -25.271 -4.886  -0.406 2.253  7T2 8 CM  polymer 1 1 N N N 67  
PRD_002554 CL3 CL3 CL 0 0 N N N 12.164 30.393 -21.593 -11.059 -2.432 0.461  7T2 8 CL  polymer 1 1 N N N 68  
PRD_002554 N8  N8  N  0 1 N N N 18.710 33.474 -26.611 -4.384  3.026  -0.415 0NC 9 N   polymer 1 1 Y Y N 69  
PRD_002554 C49 C49 C  0 1 N N S 19.739 34.185 -27.368 -3.259  3.983  -0.450 0NC 9 CA  polymer 1 1 Y N N 70  
PRD_002554 C50 C50 C  0 1 N N N 20.898 34.508 -26.467 -2.109  3.438  0.356  0NC 9 C   polymer 1 1 Y N Y 71  
PRD_002554 O10 O10 O  0 1 N N N 21.394 35.614 -26.614 -2.281  3.102  1.509  0NC 9 O   polymer 1 1 Y N Y 72  
PRD_002554 C51 C51 C  0 1 N N N 19.134 35.474 -27.967 -3.723  5.311  0.151  0NC 9 CB  polymer 1 1 N N N 73  
PRD_002554 N9  N9  N  0 1 N N N 21.330 33.597 -25.554 -0.888  3.325  -0.203 0NC 9 N1  polymer 1 1 N N N 74  
PRD_002554 C52 C52 C  0 1 N N N 22.452 33.909 -24.671 0.253   2.891  0.608  0NC 9 C1  polymer 1 1 N N N 75  
PRD_002554 H1  H1  H  0 1 N N N 18.330 37.615 -29.884 -1.481  6.837  0.401  MCR 1 HA  polymer 1 1 Y N N 76  
PRD_002554 H2  H2  H  0 1 N N N 17.039 36.953 -28.824 -1.672  8.272  -0.635 MCR 1 H22 polymer 1 1 Y N N 77  
PRD_002554 H3  H3  H  0 1 N N N 18.152 36.238 -32.187 0.620   6.073  -0.207 ALA 2 H   polymer 1 1 Y Y N 78  
PRD_002554 H4  H4  H  0 1 N N N 15.328 36.608 -33.070 0.842   4.825  -2.783 ALA 2 HA  polymer 1 1 Y N N 79  
PRD_002554 H5  H5  H  0 1 N N N 16.143 37.342 -35.305 2.046   7.541  -2.324 ALA 2 HB1 polymer 1 1 N N N 80  
PRD_002554 H6  H6  H  0 1 N N N 16.653 38.446 -33.983 3.009   6.346  -3.226 ALA 2 HB2 polymer 1 1 N N N 81  
PRD_002554 H7  H7  H  0 1 N N N 17.831 37.291 -34.693 1.400   6.823  -3.819 ALA 2 HB3 polymer 1 1 N N N 82  
PRD_002554 H8  H8  H  0 1 N N N 14.439 35.516 -32.355 5.456   3.924  -1.458 7T2 3 HA  polymer 1 1 Y N N 83  
PRD_002554 H9  H9  H  0 1 N N N 12.129 34.713 -32.892 4.021   4.572  0.498  7T2 3 H5  polymer 1 1 N N N 84  
PRD_002554 H10 H10 H  0 1 N N N 12.843 33.357 -33.830 3.195   3.001  0.372  7T2 3 H6  polymer 1 1 N N N 85  
PRD_002554 H11 H11 H  0 1 N N N 14.080 33.807 -35.944 4.016   1.246  1.632  7T2 3 H7  polymer 1 1 N N N 86  
PRD_002554 H12 H12 H  0 1 N N N 12.494 37.025 -33.560 6.668   4.396  0.522  7T2 3 H8  polymer 1 1 N N N 87  
PRD_002554 H13 H13 H  0 1 N N N 14.456 35.419 -37.806 5.817   0.187  2.934  7T2 3 H9  polymer 1 1 N N N 88  
PRD_002554 H14 H14 H  0 1 N N N 12.858 38.631 -35.407 8.467   3.344  1.834  7T2 3 H10 polymer 1 1 N N N 89  
PRD_002554 H15 H15 H  0 1 N N N 16.419 32.471 -34.445 2.707   4.898  -3.899 7T2 3 H11 polymer 1 1 N N N 90  
PRD_002554 H16 H16 H  0 1 N N N 15.511 31.943 -32.988 4.478   4.736  -3.821 7T2 3 H12 polymer 1 1 N N N 91  
PRD_002554 H17 H17 H  0 1 N N N 14.626 32.371 -34.491 3.457   3.285  -3.967 7T2 3 H13 polymer 1 1 N N N 92  
PRD_002554 H18 H18 H  0 1 N N N 15.304 34.762 -30.175 5.697   1.373  -0.199 GLY 4 H   polymer 1 1 Y Y N 93  
PRD_002554 H19 H19 H  0 1 N N N 14.605 33.827 -28.098 4.743   -0.293 -2.499 GLY 4 HA2 polymer 1 1 Y N N 94  
PRD_002554 H20 H20 H  0 1 N N N 13.225 33.059 -28.954 6.222   -0.648 -1.569 GLY 4 HA3 polymer 1 1 Y N N 95  
PRD_002554 H21 H21 H  0 1 N N N 16.470 32.587 -30.350 4.207   -2.704 -1.836 004 5 H   polymer 1 1 Y Y N 96  
PRD_002554 H22 H22 H  0 1 N N N 16.191 29.691 -29.709 3.898   -4.104 0.248  004 5 HA  polymer 1 1 Y N N 97  
PRD_002554 H23 H23 H  0 1 N N N 18.943 30.577 -34.880 2.869   -0.426 4.624  004 5 HE  polymer 1 1 N N N 98  
PRD_002554 H24 H24 H  0 1 N N N 17.232 28.899 -34.268 4.660   -2.097 4.374  004 5 HD1 polymer 1 1 N N N 99  
PRD_002554 H25 H25 H  0 1 N N N 19.693 32.242 -33.204 1.296   -0.021 2.773  004 5 HD2 polymer 1 1 N N N 100 
PRD_002554 H26 H26 H  0 1 N N N 16.270 28.863 -31.986 4.873   -3.369 2.276  004 5 HG1 polymer 1 1 N N N 101 
PRD_002554 H27 H27 H  0 1 N N N 18.740 32.211 -30.921 1.510   -1.292 0.675  004 5 HG2 polymer 1 1 N N N 102 
PRD_002554 H28 H28 H  0 1 N N N 19.990 27.923 -27.668 -0.368  -3.896 -1.171 7T2 6 HA  polymer 1 1 Y N N 103 
PRD_002554 H29 H29 H  0 1 N N N 21.832 29.645 -28.375 -0.419  -6.071 0.969  7T2 6 H5  polymer 1 1 N N N 104 
PRD_002554 H30 H30 H  0 1 N N N 20.541 30.372 -29.391 -1.544  -5.981 -0.407 7T2 6 H6  polymer 1 1 N N N 105 
PRD_002554 H31 H31 H  0 1 N N N 21.618 26.910 -28.451 -0.770  -6.380 -2.674 7T2 6 H7  polymer 1 1 N N N 106 
PRD_002554 H32 H32 H  0 1 N N N 20.639 29.605 -31.658 1.925   -6.603 0.625  7T2 6 H8  polymer 1 1 N N N 107 
PRD_002554 H33 H33 H  0 1 N N N 22.013 25.107 -30.093 0.892   -7.494 -4.108 7T2 6 H9  polymer 1 1 N N N 108 
PRD_002554 H34 H34 H  0 1 N N N 21.051 27.791 -33.306 3.583   -7.729 -0.805 7T2 6 H10 polymer 1 1 N N N 109 
PRD_002554 H35 H35 H  0 1 N N N 17.000 28.229 -29.705 0.941   -2.923 2.317  7T2 6 H11 polymer 1 1 N N N 110 
PRD_002554 H36 H36 H  0 1 N N N 18.575 27.372 -29.805 0.637   -4.676 2.356  7T2 6 H12 polymer 1 1 N N N 111 
PRD_002554 H37 H37 H  0 1 N N N 17.616 27.313 -28.288 2.286   -4.065 2.083  7T2 6 H13 polymer 1 1 N N N 112 
PRD_002554 H38 H38 H  0 1 N N N 18.616 28.392 -25.756 -2.801  -3.581 -0.835 SER 7 H   polymer 1 1 Y Y N 113 
PRD_002554 H39 H39 H  0 1 N N N 18.255 29.382 -23.713 -4.449  -3.290 1.116  SER 7 HA  polymer 1 1 Y N N 114 
PRD_002554 H40 H40 H  0 1 N N N 21.211 29.868 -24.205 -3.760  -1.687 2.837  SER 7 HB2 polymer 1 1 N N N 115 
PRD_002554 H41 H41 H  0 1 N N N 20.428 30.519 -22.725 -2.528  -2.965 2.710  SER 7 HB3 polymer 1 1 N N N 116 
PRD_002554 H42 H42 H  0 1 N N N 21.208 28.325 -22.437 -1.554  -0.785 2.688  SER 7 HG  polymer 1 1 N N N 117 
PRD_002554 H43 H43 H  0 1 N N N 16.017 33.294 -25.471 -5.480  0.368  -1.028 7T2 8 HA  polymer 1 1 Y N N 118 
PRD_002554 H44 H44 H  0 1 N N N 16.373 34.936 -23.649 -6.188  1.630  1.658  7T2 8 H5  polymer 1 1 N N N 119 
PRD_002554 H45 H45 H  0 1 N N N 17.554 33.833 -22.865 -6.683  2.298  0.084  7T2 8 H6  polymer 1 1 N N N 120 
PRD_002554 H46 H46 H  0 1 N N N 14.040 34.017 -24.223 -8.038  0.827  -1.470 7T2 8 H7  polymer 1 1 N N N 121 
PRD_002554 H47 H47 H  0 1 N N N 16.794 31.812 -21.745 -7.369  -0.159 2.626  7T2 8 H8  polymer 1 1 N N N 122 
PRD_002554 H48 H48 H  0 1 N N N 12.187 32.577 -23.436 -9.934  -0.743 -1.538 7T2 8 H9  polymer 1 1 N N N 123 
PRD_002554 H49 H49 H  0 1 N N N 14.928 30.374 -20.958 -9.273  -1.719 2.562  7T2 8 H10 polymer 1 1 N N N 124 
PRD_002554 H50 H50 H  0 1 N N N 16.655 29.787 -25.186 -3.961  -0.063 2.716  7T2 8 H11 polymer 1 1 N N N 125 
PRD_002554 H51 H51 H  0 1 N N N 15.377 30.918 -24.625 -5.703  0.257  2.539  7T2 8 H12 polymer 1 1 N N N 126 
PRD_002554 H52 H52 H  0 1 N N N 15.978 31.009 -26.315 -5.106  -1.420 2.589  7T2 8 H13 polymer 1 1 N N N 127 
PRD_002554 H53 H53 H  0 1 N N N 18.538 32.516 -26.841 -5.299  3.310  -0.568 0NC 9 HN  polymer 1 1 Y Y N 128 
PRD_002554 H54 H54 H  0 1 N N N 20.877 32.708 -25.487 -0.764  3.531  -1.143 0NC 9 HN1 polymer 1 1 N N N 129 
PRD_002554 H55 H55 H  0 1 N N N 20.093 33.550 -28.194 -2.944  4.138  -1.481 0NC 9 HA  polymer 1 1 Y N N 130 
PRD_002554 H56 H56 H  0 1 N N N 18.303 35.808 -27.328 -3.175  5.504  1.073  0NC 9 HBA polymer 1 1 N N N 131 
PRD_002554 H57 H57 H  0 1 N N N 19.910 36.253 -27.995 -4.790  5.260  0.366  0NC 9 HBB polymer 1 1 N N N 132 
PRD_002554 H58 H58 H  0 1 N N N 22.648 33.052 -24.010 1.162   2.932  0.008  0NC 9 H1  polymer 1 1 N N N 133 
PRD_002554 H59 H59 H  0 1 N N N 23.347 34.118 -25.275 0.356   3.549  1.470  0NC 9 H1A polymer 1 1 N N N 134 
PRD_002554 H60 H60 H  0 1 N N N 22.205 34.792 -24.063 0.088   1.869  0.949  0NC 9 H1B polymer 1 1 N N N 135 
# 
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_002554 C1  O1  DOUB N N 1   
PRD_002554 C1  C2  SING N N 2   
PRD_002554 C2  S1  SING N N 3   
PRD_002554 C2  H1  SING N N 4   
PRD_002554 C2  H2  SING N N 5   
PRD_002554 N1  C3  SING N N 6   
PRD_002554 N1  H3  SING N N 7   
PRD_002554 C3  C4  SING N N 8   
PRD_002554 C3  C5  SING N N 9   
PRD_002554 C3  H4  SING N N 10  
PRD_002554 C4  O2  DOUB N N 11  
PRD_002554 C5  H5  SING N N 12  
PRD_002554 C5  H6  SING N N 13  
PRD_002554 C5  H7  SING N N 14  
PRD_002554 C15 N2  SING N N 15  
PRD_002554 CL1 C14 SING N N 16  
PRD_002554 N2  C7  SING N N 17  
PRD_002554 C12 C14 DOUB Y N 18  
PRD_002554 C12 C10 SING Y N 19  
PRD_002554 C14 C13 SING Y N 20  
PRD_002554 C10 C9  DOUB Y N 21  
PRD_002554 C13 C11 DOUB Y N 22  
PRD_002554 C9  C11 SING Y N 23  
PRD_002554 C9  C8  SING N N 24  
PRD_002554 C7  C8  SING N N 25  
PRD_002554 C7  C6  SING N N 26  
PRD_002554 O3  C6  DOUB N N 27  
PRD_002554 C7  H8  SING N N 28  
PRD_002554 C8  H9  SING N N 29  
PRD_002554 C8  H10 SING N N 30  
PRD_002554 C10 H11 SING N N 31  
PRD_002554 C11 H12 SING N N 32  
PRD_002554 C12 H13 SING N N 33  
PRD_002554 C13 H14 SING N N 34  
PRD_002554 C15 H15 SING N N 35  
PRD_002554 C15 H16 SING N N 36  
PRD_002554 C15 H17 SING N N 37  
PRD_002554 N3  C16 SING N N 38  
PRD_002554 N3  H18 SING N N 39  
PRD_002554 C16 C17 SING N N 40  
PRD_002554 C16 H19 SING N N 41  
PRD_002554 C16 H20 SING N N 42  
PRD_002554 C17 O4  DOUB N N 43  
PRD_002554 C18 O5  DOUB N N 44  
PRD_002554 N4  H21 SING N N 45  
PRD_002554 C19 C18 SING N N 46  
PRD_002554 C19 N4  SING N N 47  
PRD_002554 C19 C20 SING N N 48  
PRD_002554 C19 H22 SING N N 49  
PRD_002554 C20 C24 SING Y N 50  
PRD_002554 C21 C22 SING Y N 51  
PRD_002554 C21 H23 SING N N 52  
PRD_002554 C22 H24 SING N N 53  
PRD_002554 C23 C21 DOUB Y N 54  
PRD_002554 C23 H25 SING N N 55  
PRD_002554 C24 C22 DOUB Y N 56  
PRD_002554 C24 H26 SING N N 57  
PRD_002554 C25 C20 DOUB Y N 58  
PRD_002554 C25 C23 SING Y N 59  
PRD_002554 C25 H27 SING N N 60  
PRD_002554 C35 N5  SING N N 61  
PRD_002554 CL2 C34 SING N N 62  
PRD_002554 N5  C27 SING N N 63  
PRD_002554 C32 C34 DOUB Y N 64  
PRD_002554 C32 C30 SING Y N 65  
PRD_002554 C34 C33 SING Y N 66  
PRD_002554 C30 C29 DOUB Y N 67  
PRD_002554 C33 C31 DOUB Y N 68  
PRD_002554 C29 C31 SING Y N 69  
PRD_002554 C29 C28 SING N N 70  
PRD_002554 C27 C28 SING N N 71  
PRD_002554 C27 C26 SING N N 72  
PRD_002554 O6  C26 DOUB N N 73  
PRD_002554 C27 H28 SING N N 74  
PRD_002554 C28 H29 SING N N 75  
PRD_002554 C28 H30 SING N N 76  
PRD_002554 C30 H31 SING N N 77  
PRD_002554 C31 H32 SING N N 78  
PRD_002554 C32 H33 SING N N 79  
PRD_002554 C33 H34 SING N N 80  
PRD_002554 C35 H35 SING N N 81  
PRD_002554 C35 H36 SING N N 82  
PRD_002554 C35 H37 SING N N 83  
PRD_002554 N6  C36 SING N N 84  
PRD_002554 N6  H38 SING N N 85  
PRD_002554 C36 C37 SING N N 86  
PRD_002554 C36 C38 SING N N 87  
PRD_002554 C36 H39 SING N N 88  
PRD_002554 C37 O7  DOUB N N 89  
PRD_002554 C38 O8  SING N N 90  
PRD_002554 C38 H40 SING N N 91  
PRD_002554 C38 H41 SING N N 92  
PRD_002554 O8  H42 SING N N 93  
PRD_002554 C48 N7  SING N N 94  
PRD_002554 CL3 C47 SING N N 95  
PRD_002554 N7  C40 SING N N 96  
PRD_002554 C45 C47 DOUB Y N 97  
PRD_002554 C45 C43 SING Y N 98  
PRD_002554 C47 C46 SING Y N 99  
PRD_002554 C43 C42 DOUB Y N 100 
PRD_002554 C46 C44 DOUB Y N 101 
PRD_002554 C42 C44 SING Y N 102 
PRD_002554 C42 C41 SING N N 103 
PRD_002554 C40 C41 SING N N 104 
PRD_002554 C40 C39 SING N N 105 
PRD_002554 O9  C39 DOUB N N 106 
PRD_002554 C40 H43 SING N N 107 
PRD_002554 C41 H44 SING N N 108 
PRD_002554 C41 H45 SING N N 109 
PRD_002554 C43 H46 SING N N 110 
PRD_002554 C44 H47 SING N N 111 
PRD_002554 C45 H48 SING N N 112 
PRD_002554 C46 H49 SING N N 113 
PRD_002554 C48 H50 SING N N 114 
PRD_002554 C48 H51 SING N N 115 
PRD_002554 C48 H52 SING N N 116 
PRD_002554 C49 N8  SING N N 117 
PRD_002554 N8  H53 SING N N 118 
PRD_002554 C49 C50 SING N N 119 
PRD_002554 C49 C51 SING N N 120 
PRD_002554 C49 H55 SING N N 121 
PRD_002554 N9  C50 SING N N 122 
PRD_002554 C50 O10 DOUB N N 123 
PRD_002554 C51 H56 SING N N 124 
PRD_002554 C51 H57 SING N N 125 
PRD_002554 H54 N9  SING N N 126 
PRD_002554 N9  C52 SING N N 127 
PRD_002554 C52 H58 SING N N 128 
PRD_002554 C52 H59 SING N N 129 
PRD_002554 C52 H60 SING N N 130 
PRD_002554 C1  N1  SING N N 131 
PRD_002554 S1  C51 SING N N 132 
PRD_002554 C4  N2  SING N N 133 
PRD_002554 C6  N3  SING N N 134 
PRD_002554 C17 N4  SING N N 135 
PRD_002554 C18 N5  SING N N 136 
PRD_002554 C26 N6  SING N N 137 
PRD_002554 C37 N7  SING N N 138 
PRD_002554 C39 N8  SING N N 139 
# 
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_002554 SMILES           ACDLabs              14.52   "Clc1ccc(cc1)CC1N(C)C(=O)C(C)NC(=O)CSCC(NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(NC(=O)CNC1=O)c1ccccc1)C(=O)NC"                                     
PRD_002554 SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)NCC(=O)N[C@H](C(=O)N(C)[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc4ccc(Cl)cc4)C(=O)N1)c5ccccc5" 
PRD_002554 SMILES           CACTVS               3.385   "CNC(=O)[CH]1CSCC(=O)N[CH](C)C(=O)N(C)[CH](Cc2ccc(Cl)cc2)C(=O)NCC(=O)N[CH](C(=O)N(C)[CH](Cc3ccc(Cl)cc3)C(=O)N[CH](CO)C(=O)N(C)[CH](Cc4ccc(Cl)cc4)C(=O)N1)c5ccccc5"              
PRD_002554 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)NC)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C)c4ccccc4)Cc5ccc(cc5)Cl)C"      
PRD_002554 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)NC)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_002554 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,6R,9S,12S,15S,21R,24S)-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-N,7,13,22,24-pentamethyl-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_002554 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},6~{S},9~{S},12~{S},15~{S},21~{S},24~{S})-6,12,21-tris[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-~{N},7,13,22,24-pentamethyl-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" 
# 
