data_PRDCC_001044
# 
_chem_comp.id                                    PRD_001044 
_chem_comp.name                                  "TMC-95A mimic ligand yCP:3a" 
_chem_comp.formula                               "C60 H80 N8 O11" 
_chem_comp.formula_weight                        1089.324 
_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_001044 O1  O1  O 0 1 N N N ?      ?        ?      23.367  1.621  1.156  BOC 1 O1   polymer 1 1 1   ? ? ? 
PRD_001044 C1  C1  C 0 1 N N N ?      ?        ?      23.237  0.896  0.190  BOC 1 C    polymer 1 1 2   ? ? ? 
PRD_001044 O2  O2  O 0 1 N N N ?      ?        ?      24.324  0.408  -0.436 BOC 1 O2   polymer 1 1 3   ? ? ? 
PRD_001044 C2  C2  C 0 1 N N N ?      ?        ?      25.619  0.789  0.098  BOC 1 CT   polymer 1 1 4   ? ? ? 
PRD_001044 C3  C3  C 0 1 N N N ?      ?        ?      25.732  0.315  1.549  BOC 1 C1   polymer 1 1 5   ? ? ? 
PRD_001044 C4  C4  C 0 1 N N N ?      ?        ?      26.726  0.143  -0.737 BOC 1 C2   polymer 1 1 6   ? ? ? 
PRD_001044 C5  C5  C 0 1 N N N ?      ?        ?      25.764  2.311  0.047  BOC 1 C3   polymer 1 1 7   ? ? ? 
PRD_001044 C6  C6  C 0 1 N N N ?      ?        ?      14.582  0.677  -0.217 ACA 2 C    polymer 1 1 8   ? ? ? 
PRD_001044 O3  O3  O 0 1 N N N ?      ?        ?      14.675  -0.050 -1.183 ACA 2 O    polymer 1 1 9   ? ? ? 
PRD_001044 C7  C7  C 0 1 N N N ?      ?        ?      15.825  1.181  0.470  ACA 2 C2   polymer 1 1 10  ? ? ? 
PRD_001044 C8  C8  C 0 1 N N N ?      ?        ?      17.061  0.631  -0.246 ACA 2 C3   polymer 1 1 11  ? ? ? 
PRD_001044 C9  C9  C 0 1 N N N ?      ?        ?      18.323  1.142  0.451  ACA 2 C4   polymer 1 1 12  ? ? ? 
PRD_001044 C10 C10 C 0 1 N N N ?      ?        ?      19.559  0.592  -0.264 ACA 2 C5   polymer 1 1 13  ? ? ? 
PRD_001044 C11 C11 C 0 1 N N N ?      ?        ?      20.821  1.103  0.433  ACA 2 C6   polymer 1 1 14  ? ? ? 
PRD_001044 N1  N1  N 0 1 N N N ?      ?        ?      22.004  0.576  -0.252 ACA 2 N    polymer 1 1 15  ? ? ? 
PRD_001044 C12 C12 C 0 1 N N N ?      ?        ?      5.944   1.164  0.316  ACA 3 C    polymer 1 1 16  ? ? ? 
PRD_001044 O4  O4  O 0 1 N N N ?      ?        ?      6.074   1.888  1.281  ACA 3 O    polymer 1 1 17  ? ? ? 
PRD_001044 C13 C13 C 0 1 N N N ?      ?        ?      7.161   0.623  -0.388 ACA 3 C2   polymer 1 1 18  ? ? ? 
PRD_001044 C14 C14 C 0 1 N N N ?      ?        ?      8.424   1.134  0.309  ACA 3 C3   polymer 1 1 19  ? ? ? 
PRD_001044 C15 C15 C 0 1 N N N ?      ?        ?      9.659   0.584  -0.406 ACA 3 C4   polymer 1 1 20  ? ? ? 
PRD_001044 C16 C16 C 0 1 N N N ?      ?        ?      10.922  1.095  0.291  ACA 3 C5   polymer 1 1 21  ? ? ? 
PRD_001044 C17 C17 C 0 1 N N N ?      ?        ?      12.157  0.545  -0.425 ACA 3 C6   polymer 1 1 22  ? ? ? 
PRD_001044 N2  N2  N 0 1 N N N ?      ?        ?      13.366  1.035  0.243  ACA 3 N    polymer 1 1 23  ? ? ? 
PRD_001044 C18 C18 C 0 1 N N N 11.863 -139.209 24.570 -2.711  0.945  -0.091 ACA 4 C    polymer 1 1 24  ? ? ? 
PRD_001044 O5  O5  O 0 1 N N N 10.655 -139.210 24.775 -2.618  0.218  -1.057 ACA 4 O    polymer 1 1 25  ? ? ? 
PRD_001044 C19 C19 C 0 1 N N N 12.748 -140.040 25.473 -1.468  1.449  0.596  ACA 4 C2   polymer 1 1 26  ? ? ? 
PRD_001044 C20 C20 C 0 1 N N N 13.241 -139.129 26.635 -0.232  0.899  -0.119 ACA 4 C3   polymer 1 1 27  ? ? ? 
PRD_001044 C21 C21 C 0 1 N N N 14.691 -139.424 27.115 1.030   1.410  0.578  ACA 4 C4   polymer 1 1 28  ? ? ? 
PRD_001044 C22 C22 C 0 1 N N N 15.761 -138.590 26.358 2.266   0.860  -0.138 ACA 4 C5   polymer 1 1 29  ? ? ? 
PRD_001044 C23 C23 C 0 1 N N N 17.206 -139.035 26.720 3.528   1.371  0.559  ACA 4 C6   polymer 1 1 30  ? ? ? 
PRD_001044 N3  N3  N 0 1 N N N 18.166 -138.549 25.704 4.712   0.845  -0.125 ACA 4 N    polymer 1 1 31  ? ? ? 
PRD_001044 O6  O6  O 0 1 N N N 11.504 -139.165 21.187 -6.091  2.760  0.632  TY5 5 O    polymer 1 1 32  ? ? ? 
PRD_001044 C24 C24 C 0 1 N N N 11.154 -138.050 21.553 -6.273  1.769  -0.042 TY5 5 C    polymer 1 1 33  ? ? ? 
PRD_001044 C25 C25 C 0 1 N N S 11.763 -137.469 22.814 -5.135  0.813  -0.298 TY5 5 CA   polymer 1 1 34  ? ? ? 
PRD_001044 N4  N4  N 0 1 N N N 12.468 -138.509 23.574 -3.927  1.303  0.369  TY5 5 N    polymer 1 1 35  ? ? ? 
PRD_001044 C26 C26 C 0 1 N N N 12.718 -136.302 22.390 -5.497  -0.568 0.250  TY5 5 CB   polymer 1 1 36  ? ? ? 
PRD_001044 C27 C27 C 0 1 Y N N 13.747 -135.832 23.437 -4.415  -1.552 -0.114 TY5 5 CG   polymer 1 1 37  ? ? ? 
PRD_001044 C28 C28 C 0 1 Y N N 13.420 -135.638 24.790 -4.490  -2.253 -1.303 TY5 5 CD2  polymer 1 1 38  ? ? ? 
PRD_001044 C29 C29 C 0 1 Y N N 14.400 -135.204 25.697 -3.500  -3.155 -1.639 TY5 5 CE2  polymer 1 1 39  ? ? ? 
PRD_001044 C30 C30 C 0 1 Y N N 15.715 -134.952 25.270 -2.428  -3.358 -0.782 TY5 5 CZ   polymer 1 1 40  ? ? ? 
PRD_001044 C31 C31 C 0 1 Y N N 16.039 -135.138 23.914 -2.354  -2.653 0.411  TY5 5 CE1  polymer 1 1 41  ? ? ? 
PRD_001044 C32 C32 C 0 1 Y N N 15.061 -135.573 23.013 -3.345  -1.748 0.740  TY5 5 CD1  polymer 1 1 42  ? ? ? 
PRD_001044 O7  O7  O 0 1 N N N 16.659 -134.514 26.215 -1.452  -4.245 -1.109 TY5 5 OH   polymer 1 1 43  ? ? ? 
PRD_001044 C33 C33 C 0 1 N N N 17.970 -135.105 26.317 -0.379  -4.403 -0.179 TY5 5 C49  polymer 1 1 44  ? ? ? 
PRD_001044 C34 C34 C 0 1 Y N N 18.596 -134.726 27.662 0.599   -5.420 -0.708 TY5 5 C50  polymer 1 1 45  ? ? ? 
PRD_001044 C35 C35 C 0 1 Y N N 19.590 -133.736 27.760 0.438   -6.758 -0.402 TY5 5 C51  polymer 1 1 46  ? ? ? 
PRD_001044 C36 C36 C 0 1 Y N N 20.142 -133.415 29.008 1.335   -7.691 -0.887 TY5 5 C52  polymer 1 1 47  ? ? ? 
PRD_001044 C37 C37 C 0 1 Y N N 19.702 -134.082 30.162 2.394   -7.286 -1.678 TY5 5 C53  polymer 1 1 48  ? ? ? 
PRD_001044 C38 C38 C 0 1 Y N N 18.711 -135.071 30.070 2.555   -5.947 -1.984 TY5 5 C54  polymer 1 1 49  ? ? ? 
PRD_001044 C39 C39 C 0 1 Y N N 18.159 -135.391 28.820 1.655   -5.015 -1.503 TY5 5 C55  polymer 1 1 50  ? ? ? 
PRD_001044 N5  N5  N 0 1 N N N 10.240 -137.293 20.888 -7.491  1.521  -0.562 ALA 6 N    polymer 1 1 51  ? ? ? 
PRD_001044 C40 C40 C 0 1 N N S 9.779  -137.628 19.535 -8.597  2.449  -0.312 ALA 6 CA   polymer 1 1 52  ? ? ? 
PRD_001044 C41 C41 C 0 1 N N N 10.893 -137.314 18.552 -9.907  1.714  -0.433 ALA 6 C    polymer 1 1 53  ? ? ? 
PRD_001044 O8  O8  O 0 1 N N N 11.477 -136.242 18.629 -9.916  0.531  -0.701 ALA 6 O    polymer 1 1 54  ? ? ? 
PRD_001044 C42 C42 C 0 1 N N N 8.492  -136.843 19.162 -8.551  3.583  -1.339 ALA 6 CB   polymer 1 1 55  ? ? ? 
PRD_001044 N6  N6  N 0 1 N N N 11.186 -138.263 17.627 -11.068 2.372  -0.243 RE0 7 N    polymer 1 1 56  ? ? ? 
PRD_001044 C43 C43 C 0 1 N N S 11.835 -137.938 16.354 -12.342 1.657  -0.361 RE0 7 CA   polymer 1 1 57  ? ? ? 
PRD_001044 C44 C44 C 0 1 N N N 12.774 -139.053 15.784 -12.674 0.985  0.973  RE0 7 CB   polymer 1 1 58  ? ? ? 
PRD_001044 C45 C45 C 0 1 N N R 13.828 -139.691 16.740 -11.631 -0.093 1.274  RE0 7 CG   polymer 1 1 59  ? ? ? 
PRD_001044 O9  O9  O 0 1 N N N 14.842 -140.340 15.961 -10.334 0.491  1.412  RE0 7 OG   polymer 1 1 60  ? ? ? 
PRD_001044 C46 C46 C 0 1 N N N 13.215 -140.696 17.721 -11.629 -1.148 0.188  RE0 7 CD1  polymer 1 1 61  ? ? ? 
PRD_001044 O10 O10 O 0 1 N N N 12.587 -141.683 17.377 -11.380 -0.971 -0.986 RE0 7 OD1  polymer 1 1 62  ? ? ? 
PRD_001044 N7  N7  N 0 1 N N N 13.476 -140.312 18.989 -11.955 -2.315 0.768  RE0 7 NE1  polymer 1 1 63  ? ? ? 
PRD_001044 C47 C47 C 0 1 Y N N 14.224 -139.125 18.983 -12.181 -2.178 2.138  RE0 7 CE2  polymer 1 1 64  ? ? ? 
PRD_001044 C48 C48 C 0 1 Y N N 14.673 -138.444 20.117 -12.535 -3.121 3.102  RE0 7 CZ2  polymer 1 1 65  ? ? ? 
PRD_001044 C49 C49 C 0 1 Y N N 15.410 -137.268 19.898 -12.704 -2.738 4.416  RE0 7 CH2  polymer 1 1 66  ? ? ? 
PRD_001044 C50 C50 C 0 1 Y N N 15.678 -136.807 18.595 -12.525 -1.418 4.788  RE0 7 CZ3  polymer 1 1 67  ? ? ? 
PRD_001044 C51 C51 C 0 1 Y N N 15.217 -137.510 17.469 -12.174 -0.476 3.837  RE0 7 CE3  polymer 1 1 68  ? ? ? 
PRD_001044 C52 C52 C 0 1 Y N N 14.480 -138.678 17.696 -12.004 -0.856 2.525  RE0 7 CD2  polymer 1 1 69  ? ? ? 
PRD_001044 C53 C53 C 0 1 N N N 10.785 -137.604 15.311 -13.434 2.633  -0.717 RE0 7 C    polymer 1 1 70  ? ? ? 
PRD_001044 O11 O11 O 0 1 N N N 9.667  -138.084 15.433 -13.174 3.809  -0.859 RE0 7 O    polymer 1 1 71  ? ? ? 
PRD_001044 N8  N8  N 0 1 N N N 11.140 -136.786 14.284 -14.699 2.198  -0.878 ABN 8 N    polymer 1 1 72  ? ? ? 
PRD_001044 C54 C54 C 0 1 N N N 10.273 -136.579 13.123 -15.761 3.146  -1.225 ABN 8 C    polymer 1 1 73  ? ? ? 
PRD_001044 C55 C55 C 0 1 Y N N 9.638  -135.190 13.260 -17.071 2.412  -1.345 ABN 8 C1   polymer 1 1 74  ? ? ? 
PRD_001044 C56 C56 C 0 1 Y N N 10.266 -134.071 12.688 -17.884 2.262  -0.238 ABN 8 C2   polymer 1 1 75  ? ? ? 
PRD_001044 C57 C57 C 0 1 Y N N 9.694  -132.798 12.812 -19.086 1.588  -0.348 ABN 8 C3   polymer 1 1 76  ? ? ? 
PRD_001044 C58 C58 C 0 1 Y N N 8.489  -132.634 13.508 -19.475 1.064  -1.567 ABN 8 C4   polymer 1 1 77  ? ? ? 
PRD_001044 C59 C59 C 0 1 Y N N 7.862  -133.748 14.082 -18.662 1.214  -2.675 ABN 8 C5   polymer 1 1 78  ? ? ? 
PRD_001044 C60 C60 C 0 1 Y N N 8.432  -135.024 13.956 -17.462 1.892  -2.565 ABN 8 C6   polymer 1 1 79  ? ? ? 
PRD_001044 H1  H1  H 0 1 N N N ?      ?        ?      25.629  -0.770 1.585  BOC 1 H11  polymer 1 1 80  ? ? ? 
PRD_001044 H2  H2  H 0 1 N N N ?      ?        ?      26.705  0.601  1.950  BOC 1 H12  polymer 1 1 81  ? ? ? 
PRD_001044 H3  H3  H 0 1 N N N ?      ?        ?      24.944  0.775  2.144  BOC 1 H13  polymer 1 1 82  ? ? ? 
PRD_001044 H4  H4  H 0 1 N N N ?      ?        ?      26.646  0.481  -1.770 BOC 1 H21  polymer 1 1 83  ? ? ? 
PRD_001044 H5  H5  H 0 1 N N N ?      ?        ?      27.698  0.429  -0.336 BOC 1 H22  polymer 1 1 84  ? ? ? 
PRD_001044 H6  H6  H 0 1 N N N ?      ?        ?      26.623  -0.942 -0.701 BOC 1 H23  polymer 1 1 85  ? ? ? 
PRD_001044 H7  H7  H 0 1 N N N ?      ?        ?      24.976  2.772  0.642  BOC 1 H31  polymer 1 1 86  ? ? ? 
PRD_001044 H8  H8  H 0 1 N N N ?      ?        ?      26.737  2.598  0.448  BOC 1 H32  polymer 1 1 87  ? ? ? 
PRD_001044 H9  H9  H 0 1 N N N ?      ?        ?      25.684  2.649  -0.987 BOC 1 H33  polymer 1 1 88  ? ? ? 
PRD_001044 H10 H10 H 0 1 N N N ?      ?        ?      15.842  2.270  0.438  ACA 2 H21  polymer 1 1 89  ? ? ? 
PRD_001044 H11 H11 H 0 1 N N N ?      ?        ?      15.827  0.847  1.507  ACA 2 H22  polymer 1 1 90  ? ? ? 
PRD_001044 H12 H12 H 0 1 N N N ?      ?        ?      17.044  -0.459 -0.214 ACA 2 H31  polymer 1 1 91  ? ? ? 
PRD_001044 H13 H13 H 0 1 N N N ?      ?        ?      17.058  0.964  -1.283 ACA 2 H32  polymer 1 1 92  ? ? ? 
PRD_001044 H14 H14 H 0 1 N N N ?      ?        ?      18.340  2.231  0.420  ACA 2 H41  polymer 1 1 93  ? ? ? 
PRD_001044 H15 H15 H 0 1 N N N ?      ?        ?      18.326  0.808  1.489  ACA 2 H42  polymer 1 1 94  ? ? ? 
PRD_001044 H16 H16 H 0 1 N N N ?      ?        ?      19.542  -0.498 -0.232 ACA 2 H51  polymer 1 1 95  ? ? ? 
PRD_001044 H17 H17 H 0 1 N N N ?      ?        ?      19.556  0.925  -1.302 ACA 2 H52  polymer 1 1 96  ? ? ? 
PRD_001044 H18 H18 H 0 1 N N N ?      ?        ?      20.838  2.192  0.401  ACA 2 H61  polymer 1 1 97  ? ? ? 
PRD_001044 H19 H19 H 0 1 N N N ?      ?        ?      20.824  0.770  1.471  ACA 2 H62  polymer 1 1 98  ? ? ? 
PRD_001044 H20 H20 H 0 0 N N N ?      ?        ?      21.901  -0.002 -1.023 ACA 2 H    polymer 1 1 99  ? ? ? 
PRD_001044 H21 H21 H 0 1 N N N ?      ?        ?      7.144   -0.467 -0.357 ACA 3 H21  polymer 1 1 100 ? ? ? 
PRD_001044 H22 H22 H 0 1 N N N ?      ?        ?      7.159   0.956  -1.426 ACA 3 H22  polymer 1 1 101 ? ? ? 
PRD_001044 H23 H23 H 0 1 N N N ?      ?        ?      8.440   2.223  0.277  ACA 3 H31  polymer 1 1 102 ? ? ? 
PRD_001044 H24 H24 H 0 1 N N N ?      ?        ?      8.426   0.800  1.347  ACA 3 H32  polymer 1 1 103 ? ? ? 
PRD_001044 H25 H25 H 0 1 N N N ?      ?        ?      9.643   -0.505 -0.375 ACA 3 H41  polymer 1 1 104 ? ? ? 
PRD_001044 H26 H26 H 0 1 N N N ?      ?        ?      9.657   0.918  -1.444 ACA 3 H42  polymer 1 1 105 ? ? ? 
PRD_001044 H27 H27 H 0 1 N N N ?      ?        ?      10.938  2.185  0.259  ACA 3 H51  polymer 1 1 106 ? ? ? 
PRD_001044 H28 H28 H 0 1 N N N ?      ?        ?      10.924  0.762  1.328  ACA 3 H52  polymer 1 1 107 ? ? ? 
PRD_001044 H29 H29 H 0 1 N N N ?      ?        ?      12.141  -0.544 -0.393 ACA 3 H61  polymer 1 1 108 ? ? ? 
PRD_001044 H30 H30 H 0 1 N N N ?      ?        ?      12.155  0.879  -1.462 ACA 3 H62  polymer 1 1 109 ? ? ? 
PRD_001044 H31 H31 H 0 0 N N N ?      ?        ?      13.292  1.616  1.016  ACA 3 H    polymer 1 1 110 ? ? ? 
PRD_001044 H32 H32 H 0 1 N N N 12.176 -140.887 25.880 -1.451  2.538  0.564  ACA 4 H21  polymer 1 1 111 ? ? ? 
PRD_001044 H33 H33 H 0 1 N N N 13.610 -140.419 24.905 -1.465  1.115  1.634  ACA 4 H22  polymer 1 1 112 ? ? ? 
PRD_001044 H34 H34 H 0 1 N N N 13.198 -138.084 26.294 -0.249  -0.191 -0.088 ACA 4 H31  polymer 1 1 113 ? ? ? 
PRD_001044 H35 H35 H 0 1 N N N 12.562 -139.264 27.490 -0.235  1.232  -1.157 ACA 4 H32  polymer 1 1 114 ? ? ? 
PRD_001044 H36 H36 H 0 1 N N N 14.759 -139.191 28.188 1.047   2.499  0.546  ACA 4 H41  polymer 1 1 115 ? ? ? 
PRD_001044 H37 H37 H 0 1 N N N 14.902 -140.492 26.957 1.033   1.076  1.615  ACA 4 H42  polymer 1 1 116 ? ? ? 
PRD_001044 H38 H38 H 0 1 N N N 15.610 -138.717 25.276 2.249   -0.229 -0.106 ACA 4 H51  polymer 1 1 117 ? ? ? 
PRD_001044 H39 H39 H 0 1 N N N 15.639 -137.530 26.623 2.264   1.194  -1.175 ACA 4 H52  polymer 1 1 118 ? ? ? 
PRD_001044 H40 H40 H 0 1 N N N 17.477 -138.621 27.702 3.545   2.461  0.528  ACA 4 H61  polymer 1 1 119 ? ? ? 
PRD_001044 H41 H41 H 0 1 N N N 17.247 -140.133 26.761 3.531   1.038  1.597  ACA 4 H62  polymer 1 1 120 ? ? ? 
PRD_001044 H42 H42 H 0 0 N N N 18.853 -139.121 25.257 4.608   0.266  -0.897 ACA 4 H    polymer 1 1 121 ? ? ? 
PRD_001044 H43 H43 H 0 1 N N N 10.958 -137.046 23.433 -4.955  0.743  -1.371 TY5 5 HA   polymer 1 1 122 ? ? ? 
PRD_001044 H44 H44 H 0 1 N N N 13.422 -138.708 23.352 -4.001  1.884  1.142  TY5 5 H    polymer 1 1 123 ? ? ? 
PRD_001044 H45 H45 H 0 1 N N N 13.275 -136.634 21.501 -5.590  -0.516 1.335  TY5 5 H41  polymer 1 1 124 ? ? ? 
PRD_001044 H46 H46 H 0 0 N N N 12.091 -135.437 22.128 -6.444  -0.894 -0.181 TY5 5 H41A polymer 1 1 125 ? ? ? 
PRD_001044 H47 H47 H 0 1 N N N 12.413 -135.823 25.133 -5.325  -2.095 -1.970 TY5 5 H43  polymer 1 1 126 ? ? ? 
PRD_001044 H48 H48 H 0 1 N N N 14.140 -135.062 26.736 -3.560  -3.703 -2.568 TY5 5 H44  polymer 1 1 127 ? ? ? 
PRD_001044 H49 H49 H 0 1 N N N 17.044 -134.945 23.568 -1.521  -2.809 1.080  TY5 5 H46  polymer 1 1 128 ? ? ? 
PRD_001044 H50 H50 H 0 1 N N N 15.321 -135.712 21.974 -3.285  -1.196 1.666  TY5 5 H47  polymer 1 1 129 ? ? ? 
PRD_001044 H51 H51 H 0 1 N N N 17.886 -136.200 26.247 0.128   -3.447 -0.044 TY5 5 H49  polymer 1 1 130 ? ? ? 
PRD_001044 H52 H52 H 0 0 N N N 18.605 -134.733 25.499 -0.775  -4.742 0.778  TY5 5 H49A polymer 1 1 131 ? ? ? 
PRD_001044 H53 H53 H 0 1 N N N 19.929 -133.222 26.872 -0.390  -7.075 0.216  TY5 5 H51  polymer 1 1 132 ? ? ? 
PRD_001044 H54 H54 H 0 1 N N N 20.906 -132.655 29.082 1.209   -8.736 -0.647 TY5 5 H52  polymer 1 1 133 ? ? ? 
PRD_001044 H55 H55 H 0 1 N N N 20.127 -133.833 31.123 3.096   -8.014 -2.056 TY5 5 H53  polymer 1 1 134 ? ? ? 
PRD_001044 H56 H56 H 0 1 N N N 18.374 -135.584 30.958 3.382   -5.630 -2.602 TY5 5 H54  polymer 1 1 135 ? ? ? 
PRD_001044 H57 H57 H 0 1 N N N 17.395 -136.151 28.748 1.778   -3.970 -1.746 TY5 5 H55  polymer 1 1 136 ? ? ? 
PRD_001044 H58 H58 H 0 1 N N N 9.869  -136.480 21.337 -7.636  0.727  -1.100 ALA 6 H    polymer 1 1 137 ? ? ? 
PRD_001044 H59 H59 H 0 1 N N N 9.555  -138.704 19.482 -8.503  2.864  0.691  ALA 6 HA   polymer 1 1 138 ? ? ? 
PRD_001044 H60 H60 H 0 1 N N N 8.176  -137.118 18.145 -8.644  3.168  -2.342 ALA 6 HB1  polymer 1 1 139 ? ? ? 
PRD_001044 H61 H61 H 0 1 N N N 7.692  -137.092 19.874 -9.374  4.274  -1.153 ALA 6 HB2  polymer 1 1 140 ? ? ? 
PRD_001044 H62 H62 H 0 1 N N N 8.697  -135.763 19.203 -7.604  4.115  -1.251 ALA 6 HB3  polymer 1 1 141 ? ? ? 
PRD_001044 H63 H63 H 0 1 N N N 12.454 -137.041 16.502 -12.263 0.899  -1.140 RE0 7 HA   polymer 1 1 142 ? ? ? 
PRD_001044 H64 H64 H 0 1 N N N 12.130 -139.867 15.420 -12.665 1.731  1.768  RE0 7 H10  polymer 1 1 143 ? ? ? 
PRD_001044 H65 H65 H 0 0 N N N 13.324 -138.615 14.938 -13.662 0.529  0.914  RE0 7 H10A polymer 1 1 144 ? ? ? 
PRD_001044 H66 H66 H 0 1 N N N 14.690 -141.278 15.960 -9.634  -0.148 1.604  RE0 7 HOG  polymer 1 1 145 ? ? ? 
PRD_001044 H67 H67 H 0 0 N N N 13.180 -140.801 19.810 -12.025 -3.156 0.290  RE0 7 HNE1 polymer 1 1 146 ? ? ? 
PRD_001044 H68 H68 H 0 1 N N N 14.464 -138.804 21.114 -12.677 -4.154 2.819  RE0 7 H17  polymer 1 1 147 ? ? ? 
PRD_001044 H69 H69 H 0 1 N N N 15.778 -136.707 20.745 -12.978 -3.473 5.159  RE0 7 H18  polymer 1 1 148 ? ? ? 
PRD_001044 H70 H70 H 0 1 N N N 16.247 -135.899 18.459 -12.659 -1.123 5.819  RE0 7 H19  polymer 1 1 149 ? ? ? 
PRD_001044 H71 H71 H 0 1 N N N 15.423 -137.163 16.467 -12.033 0.556  4.124  RE0 7 H20  polymer 1 1 150 ? ? ? 
PRD_001044 H72 H72 H 0 1 N N N 10.951 -139.216 17.821 -11.060 3.318  -0.029 RE0 7 H2   polymer 1 1 151 ? ? ? 
PRD_001044 H73 H73 H 0 1 N N N 12.020 -136.312 14.323 -14.907 1.258  -0.764 ABN 8 HN2  polymer 1 1 152 ? ? ? 
PRD_001044 H74 H74 H 0 1 N N N 10.866 -136.631 12.198 -15.840 3.904  -0.445 ABN 8 H1   polymer 1 1 153 ? ? ? 
PRD_001044 H75 H75 H 0 1 N N N 9.488  -137.349 13.099 -15.524 3.625  -2.175 ABN 8 H2A  polymer 1 1 154 ? ? ? 
PRD_001044 H76 H76 H 0 1 N N N 11.194 -134.193 12.150 -17.580 2.672  0.714  ABN 8 H2   polymer 1 1 155 ? ? ? 
PRD_001044 H77 H77 H 0 1 N N N 10.183 -131.942 12.371 -19.721 1.471  0.517  ABN 8 H3   polymer 1 1 156 ? ? ? 
PRD_001044 H78 H78 H 0 1 N N N 8.046  -131.654 13.602 -20.413 0.537  -1.653 ABN 8 H4   polymer 1 1 157 ? ? ? 
PRD_001044 H79 H79 H 0 1 N N N 6.936  -133.624 14.624 -18.965 0.804  -3.627 ABN 8 H5   polymer 1 1 158 ? ? ? 
PRD_001044 H80 H80 H 0 1 N N N 7.941  -135.880 14.396 -16.829 2.012  -3.432 ABN 8 H6   polymer 1 1 159 ? ? ? 
# 
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_001044 O1  C1  DOUB N N 1   
PRD_001044 C1  O2  SING N N 2   
PRD_001044 O2  C2  SING N N 3   
PRD_001044 C2  C3  SING N N 4   
PRD_001044 C2  C4  SING N N 5   
PRD_001044 C2  C5  SING N N 6   
PRD_001044 C3  H1  SING N N 7   
PRD_001044 C3  H2  SING N N 8   
PRD_001044 C3  H3  SING N N 9   
PRD_001044 C4  H4  SING N N 10  
PRD_001044 C4  H5  SING N N 11  
PRD_001044 C4  H6  SING N N 12  
PRD_001044 C5  H7  SING N N 13  
PRD_001044 C5  H8  SING N N 14  
PRD_001044 C5  H9  SING N N 15  
PRD_001044 C6  O3  DOUB N N 16  
PRD_001044 C6  C7  SING N N 17  
PRD_001044 C7  C8  SING N N 18  
PRD_001044 C7  H10 SING N N 19  
PRD_001044 C7  H11 SING N N 20  
PRD_001044 C8  C9  SING N N 21  
PRD_001044 C8  H12 SING N N 22  
PRD_001044 C8  H13 SING N N 23  
PRD_001044 C9  C10 SING N N 24  
PRD_001044 C9  H14 SING N N 25  
PRD_001044 C9  H15 SING N N 26  
PRD_001044 C10 C11 SING N N 27  
PRD_001044 C10 H16 SING N N 28  
PRD_001044 C10 H17 SING N N 29  
PRD_001044 C11 N1  SING N N 30  
PRD_001044 C11 H18 SING N N 31  
PRD_001044 C11 H19 SING N N 32  
PRD_001044 N1  H20 SING N N 33  
PRD_001044 C12 O4  DOUB N N 34  
PRD_001044 C12 C13 SING N N 35  
PRD_001044 C13 C14 SING N N 36  
PRD_001044 C13 H21 SING N N 37  
PRD_001044 C13 H22 SING N N 38  
PRD_001044 C14 C15 SING N N 39  
PRD_001044 C14 H23 SING N N 40  
PRD_001044 C14 H24 SING N N 41  
PRD_001044 C15 C16 SING N N 42  
PRD_001044 C15 H25 SING N N 43  
PRD_001044 C15 H26 SING N N 44  
PRD_001044 C16 C17 SING N N 45  
PRD_001044 C16 H27 SING N N 46  
PRD_001044 C16 H28 SING N N 47  
PRD_001044 C17 N2  SING N N 48  
PRD_001044 C17 H29 SING N N 49  
PRD_001044 C17 H30 SING N N 50  
PRD_001044 N2  H31 SING N N 51  
PRD_001044 C18 O5  DOUB N N 52  
PRD_001044 C18 C19 SING N N 53  
PRD_001044 C19 C20 SING N N 54  
PRD_001044 C19 H32 SING N N 55  
PRD_001044 C19 H33 SING N N 56  
PRD_001044 C20 C21 SING N N 57  
PRD_001044 C20 H34 SING N N 58  
PRD_001044 C20 H35 SING N N 59  
PRD_001044 C21 C22 SING N N 60  
PRD_001044 C21 H36 SING N N 61  
PRD_001044 C21 H37 SING N N 62  
PRD_001044 C22 C23 SING N N 63  
PRD_001044 C22 H38 SING N N 64  
PRD_001044 C22 H39 SING N N 65  
PRD_001044 C23 N3  SING N N 66  
PRD_001044 C23 H40 SING N N 67  
PRD_001044 C23 H41 SING N N 68  
PRD_001044 N3  H42 SING N N 69  
PRD_001044 O6  C24 DOUB N N 70  
PRD_001044 C24 C25 SING N N 71  
PRD_001044 C25 C26 SING N N 72  
PRD_001044 C25 N4  SING N N 73  
PRD_001044 C25 H43 SING N N 74  
PRD_001044 N4  H44 SING N N 75  
PRD_001044 C26 C27 SING N N 76  
PRD_001044 C26 H45 SING N N 77  
PRD_001044 C26 H46 SING N N 78  
PRD_001044 C27 C32 DOUB Y N 79  
PRD_001044 C27 C28 SING Y N 80  
PRD_001044 C28 C29 DOUB Y N 81  
PRD_001044 C28 H47 SING N N 82  
PRD_001044 C29 C30 SING Y N 83  
PRD_001044 C29 H48 SING N N 84  
PRD_001044 C31 C30 DOUB Y N 85  
PRD_001044 C30 O7  SING N N 86  
PRD_001044 C32 C31 SING Y N 87  
PRD_001044 C31 H49 SING N N 88  
PRD_001044 C32 H50 SING N N 89  
PRD_001044 O7  C33 SING N N 90  
PRD_001044 C33 C34 SING N N 91  
PRD_001044 C33 H51 SING N N 92  
PRD_001044 C33 H52 SING N N 93  
PRD_001044 C35 C34 DOUB Y N 94  
PRD_001044 C34 C39 SING Y N 95  
PRD_001044 C36 C35 SING Y N 96  
PRD_001044 C35 H53 SING N N 97  
PRD_001044 C36 C37 DOUB Y N 98  
PRD_001044 C36 H54 SING N N 99  
PRD_001044 C37 C38 SING Y N 100 
PRD_001044 C37 H55 SING N N 101 
PRD_001044 C38 C39 DOUB Y N 102 
PRD_001044 C38 H56 SING N N 103 
PRD_001044 C39 H57 SING N N 104 
PRD_001044 N5  C40 SING N N 105 
PRD_001044 N5  H58 SING N N 106 
PRD_001044 C40 C41 SING N N 107 
PRD_001044 C40 C42 SING N N 108 
PRD_001044 C40 H59 SING N N 109 
PRD_001044 C41 O8  DOUB N N 110 
PRD_001044 C42 H60 SING N N 111 
PRD_001044 C42 H61 SING N N 112 
PRD_001044 C42 H62 SING N N 113 
PRD_001044 C43 N6  SING N N 114 
PRD_001044 C53 C43 SING N N 115 
PRD_001044 C44 C43 SING N N 116 
PRD_001044 C43 H63 SING N N 117 
PRD_001044 C44 C45 SING N N 118 
PRD_001044 C44 H64 SING N N 119 
PRD_001044 C44 H65 SING N N 120 
PRD_001044 O9  C45 SING N N 121 
PRD_001044 C45 C52 SING N N 122 
PRD_001044 C45 C46 SING N N 123 
PRD_001044 O9  H66 SING N N 124 
PRD_001044 O10 C46 DOUB N N 125 
PRD_001044 C46 N7  SING N N 126 
PRD_001044 C47 N7  SING N N 127 
PRD_001044 N7  H67 SING N N 128 
PRD_001044 C52 C47 DOUB Y N 129 
PRD_001044 C47 C48 SING Y N 130 
PRD_001044 C49 C48 DOUB Y N 131 
PRD_001044 C48 H68 SING N N 132 
PRD_001044 C50 C49 SING Y N 133 
PRD_001044 C49 H69 SING N N 134 
PRD_001044 C51 C50 DOUB Y N 135 
PRD_001044 C50 H70 SING N N 136 
PRD_001044 C51 C52 SING Y N 137 
PRD_001044 C51 H71 SING N N 138 
PRD_001044 O11 C53 DOUB N N 139 
PRD_001044 N6  H72 SING N N 140 
PRD_001044 N8  C54 SING N N 141 
PRD_001044 N8  H73 SING N N 142 
PRD_001044 C54 C55 SING N N 143 
PRD_001044 C54 H74 SING N N 144 
PRD_001044 C54 H75 SING N N 145 
PRD_001044 C55 C56 DOUB Y N 146 
PRD_001044 C55 C60 SING Y N 147 
PRD_001044 C56 C57 SING Y N 148 
PRD_001044 C56 H76 SING N N 149 
PRD_001044 C57 C58 DOUB Y N 150 
PRD_001044 C57 H77 SING N N 151 
PRD_001044 C58 C59 SING Y N 152 
PRD_001044 C58 H78 SING N N 153 
PRD_001044 C59 C60 DOUB Y N 154 
PRD_001044 C59 H79 SING N N 155 
PRD_001044 C60 H80 SING N N 156 
PRD_001044 C1  N1  SING N N 157 
PRD_001044 C6  N2  SING N N 158 
PRD_001044 C12 N3  SING N N 159 
PRD_001044 C18 N4  SING N N 160 
PRD_001044 C24 N5  SING N N 161 
PRD_001044 C41 N6  SING N N 162 
PRD_001044 C53 N8  SING N N 163 
# 
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_001044 SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5"                                                                                                                                                                                                                                                                                                                          
PRD_001044 InChI            InChI                1.03  "InChI=1S/C60H80N8O11/c1-42(54(72)67-50(55(73)64-40-44-22-10-5-11-23-44)39-60(77)47-26-17-18-27-48(47)68-57(60)75)65-56(74)49(38-43-31-33-46(34-32-43)78-41-45-24-12-6-13-25-45)66-53(71)30-16-9-20-36-62-51(69)28-14-7-19-35-61-52(70)29-15-8-21-37-63-58(76)79-59(2,3)4/h5-6,10-13,17-18,22-27,31-34,42,49-50,77H,7-9,14-16,19-21,28-30,35-41H2,1-4H3,(H,61,70)(H,62,69)(H,63,76)(H,64,73)(H,65,74)(H,66,71)(H,67,72)(H,68,75)/t42-,49-,50-,60+/m0/s1" 
PRD_001044 InChIKey         InChI                1.03  ITNPUMWFZSSQHR-OURKOHGDSA-N                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_001044 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                                                                                                                                        
PRD_001044 SMILES           CACTVS               3.370 "C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                                                                                                                                             
PRD_001044 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C[C@]1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)OCc5ccccc5)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C"                                                                                                                                                                                                                                                                                                         
PRD_001044 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC(CC1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)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_001044 "SYSTEMATIC NAME" ACDLabs              12.01 "O-benzyl-N-(2,2-dimethyl-4,11,18,25-tetraoxo-3-oxa-5,12,19-triazapentacosan-25-yl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide"                                                                                                                                                                   
PRD_001044 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[6-oxidanylidene-6-[[6-oxidanylidene-6-[[6-oxidanylidene-6-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3R)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]hexyl]amino]hexyl]amino]hexyl]carbamate" 
# 
