data_PRDCC_001041
# 
_chem_comp.id                                    PRD_001041 
_chem_comp.name                                  "TMC-95A mimic ligand yCP:4e" 
_chem_comp.formula                               "C61 H83 N9 O10" 
_chem_comp.formula_weight                        1102.366 
_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_001041 C1  C1  C 0 1 N N N ?      ?        ?      22.774  0.928  0.277  ACA 1 C    polymer 1 1 1   ? ? ? 
PRD_001041 O1  O1  O 0 1 N N N ?      ?        ?      22.900  1.650  1.243  ACA 1 O    polymer 1 1 2   ? ? ? 
PRD_001041 C2  C2  C 0 1 N N N ?      ?        ?      23.993  0.383  -0.421 ACA 1 C2   polymer 1 1 3   ? ? ? 
PRD_001041 C3  C3  C 0 1 N N N ?      ?        ?      25.253  0.890  0.284  ACA 1 C3   polymer 1 1 4   ? ? ? 
PRD_001041 C4  C4  C 0 1 N N N ?      ?        ?      26.491  0.337  -0.425 ACA 1 C4   polymer 1 1 5   ? ? ? 
PRD_001041 C5  C5  C 0 1 N N N ?      ?        ?      27.751  0.844  0.280  ACA 1 C5   polymer 1 1 6   ? ? ? 
PRD_001041 C6  C6  C 0 1 N N N ?      ?        ?      28.989  0.292  -0.429 ACA 1 C6   polymer 1 1 7   ? ? ? 
PRD_001041 N1  N1  N 0 1 N N N ?      ?        ?      30.199  0.778  0.248  ACA 1 N    polymer 1 1 8   ? ? ? 
PRD_001041 C7  C7  C 0 1 N N N ?      ?        ?      14.120  0.701  -0.155 ACA 2 C    polymer 1 1 9   ? ? ? 
PRD_001041 O2  O2  O 0 1 N N N ?      ?        ?      14.216  -0.025 -1.122 ACA 2 O    polymer 1 1 10  ? ? ? 
PRD_001041 C8  C8  C 0 1 N N N ?      ?        ?      15.361  1.205  0.536  ACA 2 C2   polymer 1 1 11  ? ? ? 
PRD_001041 C9  C9  C 0 1 N N N ?      ?        ?      16.599  0.657  -0.177 ACA 2 C3   polymer 1 1 12  ? ? ? 
PRD_001041 C10 C10 C 0 1 N N N ?      ?        ?      17.859  1.168  0.525  ACA 2 C4   polymer 1 1 13  ? ? ? 
PRD_001041 C11 C11 C 0 1 N N N ?      ?        ?      19.097  0.621  -0.188 ACA 2 C5   polymer 1 1 14  ? ? ? 
PRD_001041 C12 C12 C 0 1 N N N ?      ?        ?      20.357  1.132  0.514  ACA 2 C6   polymer 1 1 15  ? ? ? 
PRD_001041 N2  N2  N 0 1 N N N ?      ?        ?      21.543  0.608  -0.169 ACA 2 N    polymer 1 1 16  ? ? ? 
PRD_001041 C13 C13 C 0 1 N N N ?      ?        ?      5.480   1.179  0.354  ACA 3 C    polymer 1 1 17  ? ? ? 
PRD_001041 O3  O3  O 0 1 N N N ?      ?        ?      5.606   1.902  1.320  ACA 3 O    polymer 1 1 18  ? ? ? 
PRD_001041 C14 C14 C 0 1 N N N ?      ?        ?      6.700   0.640  -0.348 ACA 3 C2   polymer 1 1 19  ? ? ? 
PRD_001041 C15 C15 C 0 1 N N N ?      ?        ?      7.960   1.151  0.354  ACA 3 C3   polymer 1 1 20  ? ? ? 
PRD_001041 C16 C16 C 0 1 N N N ?      ?        ?      9.198   0.604  -0.359 ACA 3 C4   polymer 1 1 21  ? ? ? 
PRD_001041 C17 C17 C 0 1 N N N ?      ?        ?      10.458  1.115  0.343  ACA 3 C5   polymer 1 1 22  ? ? ? 
PRD_001041 C18 C18 C 0 1 N N N ?      ?        ?      11.696  0.567  -0.370 ACA 3 C6   polymer 1 1 23  ? ? ? 
PRD_001041 N3  N3  N 0 1 N N N ?      ?        ?      12.903  1.057  0.302  ACA 3 N    polymer 1 1 24  ? ? ? 
PRD_001041 C19 C19 C 0 1 N N N 12.106 -138.908 24.643 -3.174  0.953  -0.078 ACA 4 C    polymer 1 1 25  ? ? ? 
PRD_001041 O4  O4  O 0 1 N N N 10.927 -139.229 24.734 -3.077  0.227  -1.045 ACA 4 O    polymer 1 1 26  ? ? ? 
PRD_001041 C20 C20 C 0 1 N N N 13.026 -139.020 25.842 -1.933  1.456  0.613  ACA 4 C2   polymer 1 1 27  ? ? ? 
PRD_001041 C21 C21 C 0 1 N N N 12.522 -139.993 26.947 -0.694  0.909  -0.100 ACA 4 C3   polymer 1 1 28  ? ? ? 
PRD_001041 C22 C22 C 0 1 N N N 12.726 -139.415 28.376 0.566   1.420  0.602  ACA 4 C4   polymer 1 1 29  ? ? ? 
PRD_001041 C23 C23 C 0 1 N N N 11.425 -138.751 28.911 1.804   0.872  -0.111 ACA 4 C5   polymer 1 1 30  ? ? ? 
PRD_001041 C24 C24 C 0 1 N N N 10.732 -139.614 30.001 3.064   1.384  0.591  ACA 4 C6   polymer 1 1 31  ? ? ? 
PRD_001041 N4  N4  N 0 1 N N N 9.329  -139.180 30.177 4.249   0.859  -0.092 ACA 4 N    polymer 1 1 32  ? ? ? 
PRD_001041 O5  O5  O 0 1 N N N 11.540 -139.143 21.225 -6.557  2.764  0.637  TY5 5 O    polymer 1 1 33  ? ? ? 
PRD_001041 C25 C25 C 0 1 N N N 11.285 -137.983 21.521 -6.736  1.773  -0.038 TY5 5 C    polymer 1 1 34  ? ? ? 
PRD_001041 C26 C26 C 0 1 N N S 11.985 -137.381 22.725 -5.597  0.819  -0.293 TY5 5 CA   polymer 1 1 35  ? ? ? 
PRD_001041 N5  N5  N 0 1 N N N 12.648 -138.443 23.490 -4.391  1.309  0.379  TY5 5 N    polymer 1 1 36  ? ? ? 
PRD_001041 C27 C27 C 0 1 N N N 12.960 -136.259 22.255 -5.959  -0.564 0.253  TY5 5 CB   polymer 1 1 37  ? ? ? 
PRD_001041 C28 C28 C 0 1 Y N N 13.964 -135.803 23.332 -4.874  -1.546 -0.109 TY5 5 CG   polymer 1 1 38  ? ? ? 
PRD_001041 C29 C29 C 0 1 Y N N 15.300 -135.596 22.952 -4.946  -2.245 -1.300 TY5 5 CD2  polymer 1 1 39  ? ? ? 
PRD_001041 C30 C30 C 0 1 Y N N 16.255 -135.175 23.889 -3.954  -3.147 -1.634 TY5 5 CE2  polymer 1 1 40  ? ? ? 
PRD_001041 C31 C31 C 0 1 Y N N 15.880 -134.957 25.223 -2.884  -3.349 -0.774 TY5 5 CZ   polymer 1 1 41  ? ? ? 
PRD_001041 C32 C32 C 0 1 Y N N 14.546 -135.155 25.611 -2.814  -2.646 0.420  TY5 5 CE1  polymer 1 1 42  ? ? ? 
PRD_001041 C33 C33 C 0 1 Y N N 13.593 -135.572 24.670 -3.807  -1.742 0.747  TY5 5 CD1  polymer 1 1 43  ? ? ? 
PRD_001041 O6  O6  O 0 1 N N N 16.830 -134.534 26.158 -1.907  -4.235 -1.100 TY5 5 OH   polymer 1 1 44  ? ? ? 
PRD_001041 C34 C34 C 0 1 N N N 17.621 -135.587 26.737 -0.836  -4.393 -0.167 TY5 5 C49  polymer 1 1 45  ? ? ? 
PRD_001041 C35 C35 C 0 1 Y N N 18.479 -134.987 27.859 0.145   -5.408 -0.694 TY5 5 C50  polymer 1 1 46  ? ? ? 
PRD_001041 C36 C36 C 0 1 Y N N 18.410 -135.490 29.170 -0.016  -6.747 -0.391 TY5 5 C51  polymer 1 1 47  ? ? ? 
PRD_001041 C37 C37 C 0 1 Y N N 19.201 -134.930 30.185 0.883   -7.679 -0.874 TY5 5 C52  polymer 1 1 48  ? ? ? 
PRD_001041 C38 C38 C 0 1 Y N N 20.065 -133.863 29.894 1.944   -7.271 -1.662 TY5 5 C53  polymer 1 1 49  ? ? ? 
PRD_001041 C39 C39 C 0 1 Y N N 20.138 -133.357 28.588 2.105   -5.932 -1.966 TY5 5 C54  polymer 1 1 50  ? ? ? 
PRD_001041 C40 C40 C 0 1 Y N N 19.347 -133.919 27.574 1.202   -5.001 -1.486 TY5 5 C55  polymer 1 1 51  ? ? ? 
PRD_001041 N6  N6  N 0 1 N N N 10.406 -137.208 20.828 -7.953  1.524  -0.562 ALA 6 N    polymer 1 1 52  ? ? ? 
PRD_001041 C41 C41 C 0 1 N N S 9.961  -137.542 19.467 -9.060  2.451  -0.315 ALA 6 CA   polymer 1 1 53  ? ? ? 
PRD_001041 C42 C42 C 0 1 N N N 11.092 -137.325 18.482 -10.369 1.715  -0.440 ALA 6 C    polymer 1 1 54  ? ? ? 
PRD_001041 O7  O7  O 0 1 N N N 11.664 -136.243 18.485 -10.376 0.533  -0.709 ALA 6 O    polymer 1 1 55  ? ? ? 
PRD_001041 C43 C43 C 0 1 N N N 8.730  -136.683 19.082 -9.013  3.587  -1.339 ALA 6 CB   polymer 1 1 56  ? ? ? 
PRD_001041 N7  N7  N 0 1 N N N 11.421 -138.350 17.656 -11.531 2.371  -0.253 RE0 7 N    polymer 1 1 57  ? ? ? 
PRD_001041 C44 C44 C 0 1 N N S 12.048 -138.154 16.345 -12.804 1.656  -0.375 RE0 7 CA   polymer 1 1 58  ? ? ? 
PRD_001041 C45 C45 C 0 1 N N N 12.861 -139.413 15.909 -13.139 0.982  0.957  RE0 7 CB   polymer 1 1 59  ? ? ? 
PRD_001041 C46 C46 C 0 1 N N R 13.990 -139.936 16.860 -12.097 -0.096 1.260  RE0 7 CG   polymer 1 1 60  ? ? ? 
PRD_001041 O8  O8  O 0 1 N N N 14.935 -140.798 16.208 -10.800 0.489  1.402  RE0 7 OG   polymer 1 1 61  ? ? ? 
PRD_001041 C47 C47 C 0 1 N N N 13.350 -140.666 18.050 -12.090 -1.149 0.172  RE0 7 CD1  polymer 1 1 62  ? ? ? 
PRD_001041 O9  O9  O 0 1 N N N 12.632 -141.647 17.937 -11.838 -0.971 -1.001 RE0 7 OD1  polymer 1 1 63  ? ? ? 
PRD_001041 N8  N8  N 0 1 N N N 13.697 -140.071 19.209 -12.416 -2.317 0.750  RE0 7 NE1  polymer 1 1 64  ? ? ? 
PRD_001041 C48 C48 C 0 1 Y N N 14.532 -138.977 18.948 -12.647 -2.183 2.120  RE0 7 CE2  polymer 1 1 65  ? ? ? 
PRD_001041 C49 C49 C 0 1 Y N N 15.080 -138.132 19.919 -13.002 -3.127 3.081  RE0 7 CZ2  polymer 1 1 66  ? ? ? 
PRD_001041 C50 C50 C 0 1 Y N N 15.897 -137.084 19.465 -13.176 -2.746 4.395  RE0 7 CH2  polymer 1 1 67  ? ? ? 
PRD_001041 C51 C51 C 0 1 Y N N 16.142 -136.908 18.090 -12.999 -1.427 4.770  RE0 7 CZ3  polymer 1 1 68  ? ? ? 
PRD_001041 C52 C52 C 0 1 Y N N 15.580 -137.771 17.134 -12.646 -0.483 3.821  RE0 7 CE3  polymer 1 1 69  ? ? ? 
PRD_001041 C53 C53 C 0 1 Y N N 14.763 -138.815 17.589 -12.472 -0.861 2.508  RE0 7 CD2  polymer 1 1 70  ? ? ? 
PRD_001041 C54 C54 C 0 1 N N N 10.960 -137.791 15.357 -13.896 2.631  -0.733 RE0 7 C    polymer 1 1 71  ? ? ? 
PRD_001041 O10 O10 O 0 1 N N N 9.834  -138.252 15.496 -13.636 3.807  -0.873 RE0 7 O    polymer 1 1 72  ? ? ? 
PRD_001041 N9  N9  N 0 1 N N N 11.294 -136.956 14.342 -15.160 2.195  -0.898 ABN 8 N    polymer 1 1 73  ? ? ? 
PRD_001041 C55 C55 C 0 1 N N N 10.403 -136.762 13.200 -16.222 3.143  -1.247 ABN 8 C    polymer 1 1 74  ? ? ? 
PRD_001041 C56 C56 C 0 1 Y N N 9.783  -135.360 13.246 -17.531 2.407  -1.372 ABN 8 C1   polymer 1 1 75  ? ? ? 
PRD_001041 C57 C57 C 0 1 Y N N 10.391 -134.296 12.559 -18.347 2.256  -0.267 ABN 8 C2   polymer 1 1 76  ? ? ? 
PRD_001041 C58 C58 C 0 1 Y N N 9.825  -133.014 12.603 -19.548 1.580  -0.382 ABN 8 C3   polymer 1 1 77  ? ? ? 
PRD_001041 C59 C59 C 0 1 Y N N 8.649  -132.786 13.332 -19.933 1.057  -1.602 ABN 8 C4   polymer 1 1 78  ? ? ? 
PRD_001041 C60 C60 C 0 1 Y N N 8.041  -133.845 14.020 -19.117 1.210  -2.707 ABN 8 C5   polymer 1 1 79  ? ? ? 
PRD_001041 C61 C61 C 0 1 Y N N 8.605  -135.129 13.974 -17.918 1.889  -2.593 ABN 8 C6   polymer 1 1 80  ? ? ? 
PRD_001041 H1  H1  H 0 1 N N N ?      ?        ?      23.973  -0.706 -0.390 ACA 1 H21  polymer 1 1 81  ? ? ? 
PRD_001041 H2  H2  H 0 1 N N N ?      ?        ?      23.998  0.718  -1.458 ACA 1 H22  polymer 1 1 82  ? ? ? 
PRD_001041 H3  H3  H 0 1 N N N ?      ?        ?      25.273  1.980  0.253  ACA 1 H31  polymer 1 1 83  ? ? ? 
PRD_001041 H4  H4  H 0 1 N N N ?      ?        ?      25.249  0.556  1.321  ACA 1 H32  polymer 1 1 84  ? ? ? 
PRD_001041 H5  H5  H 0 1 N N N ?      ?        ?      26.471  -0.752 -0.394 ACA 1 H41  polymer 1 1 85  ? ? ? 
PRD_001041 H6  H6  H 0 1 N N N ?      ?        ?      26.496  0.672  -1.462 ACA 1 H42  polymer 1 1 86  ? ? ? 
PRD_001041 H7  H7  H 0 1 N N N ?      ?        ?      27.771  1.934  0.250  ACA 1 H51  polymer 1 1 87  ? ? ? 
PRD_001041 H8  H8  H 0 1 N N N ?      ?        ?      27.747  0.510  1.317  ACA 1 H52  polymer 1 1 88  ? ? ? 
PRD_001041 H9  H9  H 0 1 N N N ?      ?        ?      28.969  -0.798 -0.398 ACA 1 H61  polymer 1 1 89  ? ? ? 
PRD_001041 H10 H10 H 0 1 N N N ?      ?        ?      28.994  0.626  -1.466 ACA 1 H62  polymer 1 1 90  ? ? ? 
PRD_001041 H11 H11 H 0 0 N N N ?      ?        ?      30.188  0.536  1.227  ACA 1 H    polymer 1 1 91  ? ? ? 
PRD_001041 H12 H12 H 0 0 N Y N ?      ?        ?      31.031  0.427  -0.202 ACA 1 H2   polymer 1 1 92  ? ? ? 
PRD_001041 H13 H13 H 0 1 N N N ?      ?        ?      15.377  2.294  0.506  ACA 2 H21  polymer 1 1 93  ? ? ? 
PRD_001041 H14 H14 H 0 1 N N N ?      ?        ?      15.361  0.870  1.573  ACA 2 H22  polymer 1 1 94  ? ? ? 
PRD_001041 H15 H15 H 0 1 N N N ?      ?        ?      16.583  -0.433 -0.147 ACA 2 H31  polymer 1 1 95  ? ? ? 
PRD_001041 H16 H16 H 0 1 N N N ?      ?        ?      16.599  0.992  -1.214 ACA 2 H32  polymer 1 1 96  ? ? ? 
PRD_001041 H17 H17 H 0 1 N N N ?      ?        ?      17.875  2.258  0.495  ACA 2 H41  polymer 1 1 97  ? ? ? 
PRD_001041 H18 H18 H 0 1 N N N ?      ?        ?      17.859  0.834  1.562  ACA 2 H42  polymer 1 1 98  ? ? ? 
PRD_001041 H19 H19 H 0 1 N N N ?      ?        ?      19.081  -0.469 -0.158 ACA 2 H51  polymer 1 1 99  ? ? ? 
PRD_001041 H20 H20 H 0 1 N N N ?      ?        ?      19.097  0.956  -1.225 ACA 2 H52  polymer 1 1 100 ? ? ? 
PRD_001041 H21 H21 H 0 1 N N N ?      ?        ?      20.373  2.221  0.484  ACA 2 H61  polymer 1 1 101 ? ? ? 
PRD_001041 H22 H22 H 0 1 N N N ?      ?        ?      20.357  0.797  1.551  ACA 2 H62  polymer 1 1 102 ? ? ? 
PRD_001041 H23 H23 H 0 0 N N N ?      ?        ?      21.442  0.030  -0.941 ACA 2 H    polymer 1 1 103 ? ? ? 
PRD_001041 H24 H24 H 0 1 N N N ?      ?        ?      6.684   -0.449 -0.317 ACA 3 H21  polymer 1 1 104 ? ? ? 
PRD_001041 H25 H25 H 0 1 N N N ?      ?        ?      6.700   0.975  -1.385 ACA 3 H22  polymer 1 1 105 ? ? ? 
PRD_001041 H26 H26 H 0 1 N N N ?      ?        ?      7.976   2.241  0.324  ACA 3 H31  polymer 1 1 106 ? ? ? 
PRD_001041 H27 H27 H 0 1 N N N ?      ?        ?      7.960   0.816  1.391  ACA 3 H32  polymer 1 1 107 ? ? ? 
PRD_001041 H28 H28 H 0 1 N N N ?      ?        ?      9.182   -0.486 -0.329 ACA 3 H41  polymer 1 1 108 ? ? ? 
PRD_001041 H29 H29 H 0 1 N N N ?      ?        ?      9.198   0.938  -1.396 ACA 3 H42  polymer 1 1 109 ? ? ? 
PRD_001041 H30 H30 H 0 1 N N N ?      ?        ?      10.474  2.204  0.313  ACA 3 H51  polymer 1 1 110 ? ? ? 
PRD_001041 H31 H31 H 0 1 N N N ?      ?        ?      10.458  0.780  1.380  ACA 3 H52  polymer 1 1 111 ? ? ? 
PRD_001041 H32 H32 H 0 1 N N N ?      ?        ?      11.681  -0.522 -0.340 ACA 3 H61  polymer 1 1 112 ? ? ? 
PRD_001041 H33 H33 H 0 1 N N N ?      ?        ?      11.697  0.902  -1.407 ACA 3 H62  polymer 1 1 113 ? ? ? 
PRD_001041 H34 H34 H 0 0 N N N ?      ?        ?      12.826  1.637  1.075  ACA 3 H    polymer 1 1 114 ? ? ? 
PRD_001041 H35 H35 H 0 1 N N N 14.007 -139.375 25.492 -1.917  2.546  0.583  ACA 4 H21  polymer 1 1 115 ? ? ? 
PRD_001041 H36 H36 H 0 1 N N N 13.135 -138.020 26.287 -1.933  1.121  1.650  ACA 4 H22  polymer 1 1 116 ? ? ? 
PRD_001041 H37 H37 H 0 1 N N N 11.450 -140.181 26.791 -0.710  -0.181 -0.070 ACA 4 H31  polymer 1 1 117 ? ? ? 
PRD_001041 H38 H38 H 0 1 N N N 13.076 -140.940 26.865 -0.694  1.243  -1.137 ACA 4 H32  polymer 1 1 118 ? ? ? 
PRD_001041 H39 H39 H 0 1 N N N 13.016 -140.231 29.054 0.581   2.510  0.572  ACA 4 H41  polymer 1 1 119 ? ? ? 
PRD_001041 H40 H40 H 0 1 N N N 13.526 -138.661 28.346 0.565   1.085  1.639  ACA 4 H42  polymer 1 1 120 ? ? ? 
PRD_001041 H41 H41 H 0 1 N N N 11.679 -137.772 29.343 1.788   -0.217 -0.081 ACA 4 H51  polymer 1 1 121 ? ? ? 
PRD_001041 H42 H42 H 0 1 N N N 10.727 -138.612 28.072 1.804   1.207  -1.148 ACA 4 H52  polymer 1 1 122 ? ? ? 
PRD_001041 H43 H43 H 0 1 N N N 10.750 -140.670 29.695 3.079   2.473  0.561  ACA 4 H61  polymer 1 1 123 ? ? ? 
PRD_001041 H44 H44 H 0 1 N N N 11.271 -139.499 30.953 3.064   1.049  1.628  ACA 4 H62  polymer 1 1 124 ? ? ? 
PRD_001041 H45 H45 H 0 0 N N N 8.570  -139.766 30.461 4.149   0.281  -0.864 ACA 4 H    polymer 1 1 125 ? ? ? 
PRD_001041 H46 H46 H 0 1 N N N 11.222 -136.911 23.363 -5.413  0.750  -1.365 TY5 5 HA   polymer 1 1 126 ? ? ? 
PRD_001041 H47 H47 H 0 1 N N N 13.509 -138.828 23.158 -4.468  1.889  1.152  TY5 5 H    polymer 1 1 127 ? ? ? 
PRD_001041 H48 H48 H 0 1 N N N 13.528 -136.635 21.391 -6.055  -0.513 1.337  TY5 5 H41  polymer 1 1 128 ? ? ? 
PRD_001041 H49 H49 H 0 0 N N N 12.362 -135.388 21.950 -6.904  -0.890 -0.182 TY5 5 H41A polymer 1 1 129 ? ? ? 
PRD_001041 H50 H50 H 0 1 N N N 15.595 -135.763 21.927 -5.779  -2.087 -1.969 TY5 5 H43  polymer 1 1 130 ? ? ? 
PRD_001041 H51 H51 H 0 1 N N N 17.279 -135.019 23.583 -4.010  -3.693 -2.564 TY5 5 H44  polymer 1 1 131 ? ? ? 
PRD_001041 H52 H52 H 0 1 N N N 14.252 -134.986 26.636 -1.983  -2.802 1.091  TY5 5 H46  polymer 1 1 132 ? ? ? 
PRD_001041 H53 H53 H 0 1 N N N 12.567 -135.717 24.974 -3.750  -1.191 1.674  TY5 5 H47  polymer 1 1 133 ? ? ? 
PRD_001041 H54 H54 H 0 1 N N N 16.961 -136.364 27.149 -0.331  -3.437 -0.029 TY5 5 H49  polymer 1 1 134 ? ? ? 
PRD_001041 H55 H55 H 0 0 N N N 18.271 -136.029 25.968 -1.234  -4.734 0.789  TY5 5 H49A polymer 1 1 135 ? ? ? 
PRD_001041 H56 H56 H 0 1 N N N 17.746 -136.311 29.397 -0.845  -7.065 0.224  TY5 5 H51  polymer 1 1 136 ? ? ? 
PRD_001041 H57 H57 H 0 1 N N N 19.145 -135.320 31.190 0.758   -8.724 -0.637 TY5 5 H52  polymer 1 1 137 ? ? ? 
PRD_001041 H58 H58 H 0 1 N N N 20.673 -133.432 30.675 2.648   -7.999 -2.039 TY5 5 H53  polymer 1 1 138 ? ? ? 
PRD_001041 H59 H59 H 0 1 N N N 20.802 -132.536 28.363 2.934   -5.614 -2.581 TY5 5 H54  polymer 1 1 139 ? ? ? 
PRD_001041 H60 H60 H 0 1 N N N 19.406 -133.528 26.569 1.325   -3.956 -1.727 TY5 5 H55  polymer 1 1 140 ? ? ? 
PRD_001041 H61 H61 H 0 1 N N N 10.049 -136.380 21.261 -8.095  0.731  -1.102 ALA 6 H    polymer 1 1 141 ? ? ? 
PRD_001041 H62 H62 H 0 1 N N N 9.665  -138.601 19.433 -8.970  2.865  0.690  ALA 6 HA   polymer 1 1 142 ? ? ? 
PRD_001041 H63 H63 H 0 1 N N N 8.406  -136.941 18.063 -9.836  4.277  -1.155 ALA 6 HB1  polymer 1 1 143 ? ? ? 
PRD_001041 H64 H64 H 0 1 N N N 7.910  -136.880 19.788 -8.066  4.119  -1.248 ALA 6 HB2  polymer 1 1 144 ? ? ? 
PRD_001041 H65 H65 H 0 1 N N N 9.000  -135.617 19.122 -9.102  3.173  -2.344 ALA 6 HB3  polymer 1 1 145 ? ? ? 
PRD_001041 H66 H66 H 0 1 N N N 12.750 -137.309 16.410 -12.722 0.899  -1.155 RE0 7 HA   polymer 1 1 146 ? ? ? 
PRD_001041 H67 H67 H 0 1 N N N 12.142 -140.234 15.775 -13.134 1.726  1.753  RE0 7 H10  polymer 1 1 147 ? ? ? 
PRD_001041 H68 H68 H 0 0 N N N 13.332 -139.178 14.943 -14.127 0.524  0.894  RE0 7 H10A polymer 1 1 148 ? ? ? 
PRD_001041 H69 H69 H 0 1 N N N 15.591 -141.080 16.834 -10.100 -0.149 1.595  RE0 7 HOG  polymer 1 1 149 ? ? ? 
PRD_001041 H70 H70 H 0 0 N N N 13.403 -140.366 20.118 -12.484 -3.158 0.270  RE0 7 HNE1 polymer 1 1 150 ? ? ? 
PRD_001041 H71 H71 H 0 1 N N N 14.883 -138.279 20.971 -13.142 -4.160 2.796  RE0 7 H17  polymer 1 1 151 ? ? ? 
PRD_001041 H72 H72 H 0 1 N N N 16.342 -136.406 20.178 -13.451 -3.482 5.136  RE0 7 H18  polymer 1 1 152 ? ? ? 
PRD_001041 H73 H73 H 0 1 N N N 16.773 -136.095 17.764 -13.136 -1.133 5.800  RE0 7 H19  polymer 1 1 153 ? ? ? 
PRD_001041 H74 H74 H 0 1 N N N 15.772 -137.634 16.080 -12.507 0.548  4.110  RE0 7 H20  polymer 1 1 154 ? ? ? 
PRD_001041 H75 H75 H 0 1 N N N 11.227 -139.284 17.956 -11.525 3.317  -0.037 RE0 7 H2   polymer 1 1 155 ? ? ? 
PRD_001041 H76 H76 H 0 1 N N N 12.164 -136.465 14.376 -15.368 1.254  -0.786 ABN 8 HN2  polymer 1 1 156 ? ? ? 
PRD_001041 H77 H77 H 0 1 N N N 10.976 -136.876 12.268 -16.304 3.900  -0.467 ABN 8 H1   polymer 1 1 157 ? ? ? 
PRD_001041 H78 H78 H 0 1 N N N 9.602  -137.515 13.232 -15.983 3.624  -2.195 ABN 8 H2A  polymer 1 1 158 ? ? ? 
PRD_001041 H79 H79 H 0 1 N N N 11.297 -134.466 11.996 -18.047 2.664  0.687  ABN 8 H2   polymer 1 1 159 ? ? ? 
PRD_001041 H80 H80 H 0 1 N N N 10.296 -132.199 12.074 -20.185 1.461  0.482  ABN 8 H3   polymer 1 1 160 ? ? ? 
PRD_001041 H81 H81 H 0 1 N N N 8.213  -131.798 13.363 -20.871 0.529  -1.692 ABN 8 H4   polymer 1 1 161 ? ? ? 
PRD_001041 H82 H82 H 0 1 N N N 7.138  -133.673 14.586 -19.417 0.801  -3.661 ABN 8 H5   polymer 1 1 162 ? ? ? 
PRD_001041 H83 H83 H 0 1 N N N 8.131  -135.944 14.501 -17.283 2.011  -3.458 ABN 8 H6   polymer 1 1 163 ? ? ? 
# 
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_001041 C1  O1  DOUB N N 1   
PRD_001041 C1  C2  SING N N 2   
PRD_001041 C2  C3  SING N N 3   
PRD_001041 C2  H1  SING N N 4   
PRD_001041 C2  H2  SING N N 5   
PRD_001041 C3  C4  SING N N 6   
PRD_001041 C3  H3  SING N N 7   
PRD_001041 C3  H4  SING N N 8   
PRD_001041 C4  C5  SING N N 9   
PRD_001041 C4  H5  SING N N 10  
PRD_001041 C4  H6  SING N N 11  
PRD_001041 C5  C6  SING N N 12  
PRD_001041 C5  H7  SING N N 13  
PRD_001041 C5  H8  SING N N 14  
PRD_001041 C6  N1  SING N N 15  
PRD_001041 C6  H9  SING N N 16  
PRD_001041 C6  H10 SING N N 17  
PRD_001041 N1  H11 SING N N 18  
PRD_001041 N1  H12 SING N N 19  
PRD_001041 C7  O2  DOUB N N 20  
PRD_001041 C7  C8  SING N N 21  
PRD_001041 C8  C9  SING N N 22  
PRD_001041 C8  H13 SING N N 23  
PRD_001041 C8  H14 SING N N 24  
PRD_001041 C9  C10 SING N N 25  
PRD_001041 C9  H15 SING N N 26  
PRD_001041 C9  H16 SING N N 27  
PRD_001041 C10 C11 SING N N 28  
PRD_001041 C10 H17 SING N N 29  
PRD_001041 C10 H18 SING N N 30  
PRD_001041 C11 C12 SING N N 31  
PRD_001041 C11 H19 SING N N 32  
PRD_001041 C11 H20 SING N N 33  
PRD_001041 C12 N2  SING N N 34  
PRD_001041 C12 H21 SING N N 35  
PRD_001041 C12 H22 SING N N 36  
PRD_001041 N2  H23 SING N N 37  
PRD_001041 C13 O3  DOUB N N 38  
PRD_001041 C13 C14 SING N N 39  
PRD_001041 C14 C15 SING N N 40  
PRD_001041 C14 H24 SING N N 41  
PRD_001041 C14 H25 SING N N 42  
PRD_001041 C15 C16 SING N N 43  
PRD_001041 C15 H26 SING N N 44  
PRD_001041 C15 H27 SING N N 45  
PRD_001041 C16 C17 SING N N 46  
PRD_001041 C16 H28 SING N N 47  
PRD_001041 C16 H29 SING N N 48  
PRD_001041 C17 C18 SING N N 49  
PRD_001041 C17 H30 SING N N 50  
PRD_001041 C17 H31 SING N N 51  
PRD_001041 C18 N3  SING N N 52  
PRD_001041 C18 H32 SING N N 53  
PRD_001041 C18 H33 SING N N 54  
PRD_001041 N3  H34 SING N N 55  
PRD_001041 C19 O4  DOUB N N 56  
PRD_001041 C19 C20 SING N N 57  
PRD_001041 C20 C21 SING N N 58  
PRD_001041 C20 H35 SING N N 59  
PRD_001041 C20 H36 SING N N 60  
PRD_001041 C21 C22 SING N N 61  
PRD_001041 C21 H37 SING N N 62  
PRD_001041 C21 H38 SING N N 63  
PRD_001041 C22 C23 SING N N 64  
PRD_001041 C22 H39 SING N N 65  
PRD_001041 C22 H40 SING N N 66  
PRD_001041 C23 C24 SING N N 67  
PRD_001041 C23 H41 SING N N 68  
PRD_001041 C23 H42 SING N N 69  
PRD_001041 C24 N4  SING N N 70  
PRD_001041 C24 H43 SING N N 71  
PRD_001041 C24 H44 SING N N 72  
PRD_001041 N4  H45 SING N N 73  
PRD_001041 O5  C25 DOUB N N 74  
PRD_001041 C25 C26 SING N N 75  
PRD_001041 C26 C27 SING N N 76  
PRD_001041 C26 N5  SING N N 77  
PRD_001041 C26 H46 SING N N 78  
PRD_001041 N5  H47 SING N N 79  
PRD_001041 C27 C28 SING N N 80  
PRD_001041 C27 H48 SING N N 81  
PRD_001041 C27 H49 SING N N 82  
PRD_001041 C28 C33 DOUB Y N 83  
PRD_001041 C28 C29 SING Y N 84  
PRD_001041 C29 C30 DOUB Y N 85  
PRD_001041 C29 H50 SING N N 86  
PRD_001041 C30 C31 SING Y N 87  
PRD_001041 C30 H51 SING N N 88  
PRD_001041 C32 C31 DOUB Y N 89  
PRD_001041 C31 O6  SING N N 90  
PRD_001041 C33 C32 SING Y N 91  
PRD_001041 C32 H52 SING N N 92  
PRD_001041 C33 H53 SING N N 93  
PRD_001041 O6  C34 SING N N 94  
PRD_001041 C34 C35 SING N N 95  
PRD_001041 C34 H54 SING N N 96  
PRD_001041 C34 H55 SING N N 97  
PRD_001041 C36 C35 DOUB Y N 98  
PRD_001041 C35 C40 SING Y N 99  
PRD_001041 C37 C36 SING Y N 100 
PRD_001041 C36 H56 SING N N 101 
PRD_001041 C37 C38 DOUB Y N 102 
PRD_001041 C37 H57 SING N N 103 
PRD_001041 C38 C39 SING Y N 104 
PRD_001041 C38 H58 SING N N 105 
PRD_001041 C39 C40 DOUB Y N 106 
PRD_001041 C39 H59 SING N N 107 
PRD_001041 C40 H60 SING N N 108 
PRD_001041 N6  C41 SING N N 109 
PRD_001041 N6  H61 SING N N 110 
PRD_001041 C41 C42 SING N N 111 
PRD_001041 C41 C43 SING N N 112 
PRD_001041 C41 H62 SING N N 113 
PRD_001041 C42 O7  DOUB N N 114 
PRD_001041 C43 H63 SING N N 115 
PRD_001041 C43 H64 SING N N 116 
PRD_001041 C43 H65 SING N N 117 
PRD_001041 C44 N7  SING N N 118 
PRD_001041 C54 C44 SING N N 119 
PRD_001041 C45 C44 SING N N 120 
PRD_001041 C44 H66 SING N N 121 
PRD_001041 C45 C46 SING N N 122 
PRD_001041 C45 H67 SING N N 123 
PRD_001041 C45 H68 SING N N 124 
PRD_001041 O8  C46 SING N N 125 
PRD_001041 C46 C53 SING N N 126 
PRD_001041 C46 C47 SING N N 127 
PRD_001041 O8  H69 SING N N 128 
PRD_001041 O9  C47 DOUB N N 129 
PRD_001041 C47 N8  SING N N 130 
PRD_001041 C48 N8  SING N N 131 
PRD_001041 N8  H70 SING N N 132 
PRD_001041 C53 C48 DOUB Y N 133 
PRD_001041 C48 C49 SING Y N 134 
PRD_001041 C50 C49 DOUB Y N 135 
PRD_001041 C49 H71 SING N N 136 
PRD_001041 C51 C50 SING Y N 137 
PRD_001041 C50 H72 SING N N 138 
PRD_001041 C52 C51 DOUB Y N 139 
PRD_001041 C51 H73 SING N N 140 
PRD_001041 C52 C53 SING Y N 141 
PRD_001041 C52 H74 SING N N 142 
PRD_001041 O10 C54 DOUB N N 143 
PRD_001041 N7  H75 SING N N 144 
PRD_001041 N9  C55 SING N N 145 
PRD_001041 N9  H76 SING N N 146 
PRD_001041 C55 C56 SING N N 147 
PRD_001041 C55 H77 SING N N 148 
PRD_001041 C55 H78 SING N N 149 
PRD_001041 C56 C57 DOUB Y N 150 
PRD_001041 C56 C61 SING Y N 151 
PRD_001041 C57 C58 SING Y N 152 
PRD_001041 C57 H79 SING N N 153 
PRD_001041 C58 C59 DOUB Y N 154 
PRD_001041 C58 H80 SING N N 155 
PRD_001041 C59 C60 SING Y N 156 
PRD_001041 C59 H81 SING N N 157 
PRD_001041 C60 C61 DOUB Y N 158 
PRD_001041 C60 H82 SING N N 159 
PRD_001041 C61 H83 SING N N 160 
PRD_001041 C1  N2  SING N N 161 
PRD_001041 C7  N3  SING N N 162 
PRD_001041 C13 N4  SING N N 163 
PRD_001041 C19 N5  SING N N 164 
PRD_001041 C25 N6  SING N N 165 
PRD_001041 C42 N7  SING N N 166 
PRD_001041 C54 N9  SING N N 167 
# 
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_001041 SMILES           ACDLabs              12.01 "O=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)CCCCCN"                                                                                                                                                                                                                                                                                                                                
PRD_001041 InChI            InChI                1.03  "InChI=1S/C61H83N9O10/c1-44(57(75)69-52(58(76)66-42-46-22-8-2-9-23-46)41-61(79)49-26-16-17-27-50(49)70-60(61)78)67-59(77)51(40-45-32-34-48(35-33-45)80-43-47-24-10-3-11-25-47)68-56(74)31-15-7-21-39-65-55(73)30-14-6-20-38-64-54(72)29-13-5-19-37-63-53(71)28-12-4-18-36-62/h2-3,8-11,16-17,22-27,32-35,44,51-52,79H,4-7,12-15,18-21,28-31,36-43,62H2,1H3,(H,63,71)(H,64,72)(H,65,73)(H,66,76)(H,67,77)(H,68,74)(H,69,75)(H,70,78)/t44-,51-,52-,61+/m0/s1" 
PRD_001041 InChIKey         InChI                1.03  RPFCHQZJHSNSPO-CBLZAQHOSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_001041 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                                                                                                                                              
PRD_001041 SMILES           CACTVS               3.370 "C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                                                                                                                                                   
PRD_001041 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)CCCCCN"                                                                                                                                                                                                                                                                                                               
PRD_001041 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)CCCCCN"                                                                                                                                                                                                                                                                                                                                
# 
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_001041 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-{[6-({6-[(6-aminohexanoyl)amino]hexanoyl}amino)hexanoyl]amino}hexanoyl)-O-benzyl-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide"                                                                                                                                                               
PRD_001041 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-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]hexanamide" 
# 
