data_PRDCC_001045
# 
_chem_comp.id                                    PRD_001045 
_chem_comp.name                                  "TMC-95A mimic ligand yCP:4a chain P" 
_chem_comp.formula                               "C43 H47 N5 O9" 
_chem_comp.formula_weight                        777.861 
_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_001045 O1  O1  O 0 1 N N N 11.161 -139.307 21.170 0.851   -2.609 1.012  TY5 1 O    polymer     1 1 1   ? ? ? 
PRD_001045 C1  C1  C 0 1 N N N 10.950 -138.180 21.601 0.798   -1.431 1.294  TY5 1 C    polymer     1 1 2   ? ? ? 
PRD_001045 C2  C2  C 0 1 N N S 11.356 -137.896 23.030 2.064   -0.617 1.368  TY5 1 CA   polymer     1 1 3   ? ? ? 
PRD_001045 N1  N1  N 0 1 N N N 11.030 -139.078 23.832 3.211   -1.512 1.539  TY5 1 N    polymer     1 1 4   ? ? ? 
PRD_001045 C3  C3  C 0 1 N N N 12.871 -137.580 23.061 2.231   0.186  0.077  TY5 1 CB   polymer     1 1 5   ? ? ? 
PRD_001045 C4  C4  C 0 1 Y N N 13.335 -137.025 24.416 3.429   1.092  0.199  TY5 1 CG   polymer     1 1 6   ? ? ? 
PRD_001045 C5  C5  C 0 1 Y N N 13.360 -135.636 24.652 3.279   2.369  0.707  TY5 1 CD2  polymer     1 1 7   ? ? ? 
PRD_001045 C6  C6  C 0 1 Y N N 13.932 -135.134 25.836 4.376   3.201  0.821  TY5 1 CE2  polymer     1 1 8   ? ? ? 
PRD_001045 C7  C7  C 0 1 Y N N 14.584 -136.012 26.718 5.628   2.755  0.424  TY5 1 CZ   polymer     1 1 9   ? ? ? 
PRD_001045 C8  C8  C 0 1 Y N N 14.334 -137.393 26.610 5.776   1.473  -0.085 TY5 1 CE1  polymer     1 1 10  ? ? ? 
PRD_001045 C9  C9  C 0 1 Y N N 13.782 -137.901 25.424 4.677   0.642  -0.191 TY5 1 CD1  polymer     1 1 11  ? ? ? 
PRD_001045 O2  O2  O 0 1 N N N 15.525 -135.507 27.622 6.708   3.572  0.534  TY5 1 OH   polymer     1 1 12  ? ? ? 
PRD_001045 C10 C10 C 0 1 N N N 15.422 -135.957 28.985 7.966   3.046  0.107  TY5 1 C49  polymer     1 1 13  ? ? ? 
PRD_001045 C11 C11 C 0 1 Y N N 16.747 -136.605 29.411 9.038   4.087  0.302  TY5 1 C50  polymer     1 1 14  ? ? ? 
PRD_001045 C12 C12 C 0 1 Y N N 16.826 -137.984 29.684 9.325   4.983  -0.711 TY5 1 C51  polymer     1 1 15  ? ? ? 
PRD_001045 C13 C13 C 0 1 Y N N 18.091 -138.628 29.633 10.309  5.937  -0.532 TY5 1 C52  polymer     1 1 16  ? ? ? 
PRD_001045 C14 C14 C 0 1 Y N N 19.284 -137.847 29.729 11.006  5.996  0.660  TY5 1 C53  polymer     1 1 17  ? ? ? 
PRD_001045 C15 C15 C 0 1 Y N N 19.182 -136.447 29.466 10.719  5.100  1.673  TY5 1 C54  polymer     1 1 18  ? ? ? 
PRD_001045 C16 C16 C 0 1 Y N N 17.914 -135.823 29.497 9.732   4.149  1.496  TY5 1 C55  polymer     1 1 19  ? ? ? 
PRD_001045 N2  N2  N 0 1 N N N 10.394 -137.188 20.859 -0.393  -0.849 1.536  ALA 2 N    polymer     1 1 20  ? ? ? 
PRD_001045 C17 C17 C 0 1 N N S 9.848  -137.441 19.520 -1.624  -1.639 1.457  ALA 2 CA   polymer     1 1 21  ? ? ? 
PRD_001045 C18 C18 C 0 1 N N N 10.889 -137.208 18.445 -2.787  -0.729 1.155  ALA 2 C    polymer     1 1 22  ? ? ? 
PRD_001045 O3  O3  O 0 1 N N N 11.642 -136.248 18.547 -2.605  0.463  1.018  ALA 2 O    polymer     1 1 23  ? ? ? 
PRD_001045 C19 C19 C 0 1 N N N 8.632  -136.519 19.234 -1.863  -2.344 2.794  ALA 2 CB   polymer     1 1 24  ? ? ? 
PRD_001045 N3  N3  N 0 1 N N N 10.917 -138.103 17.423 -4.029  -1.239 1.036  RE0 3 N    polymer     1 1 25  ? ? ? 
PRD_001045 C20 C20 C 0 1 N N S 11.791 -137.971 16.251 -5.159  -0.354 0.742  RE0 3 CA   polymer     1 1 26  ? ? ? 
PRD_001045 C21 C21 C 0 1 N N N 12.565 -139.288 15.934 -5.260  -0.142 -0.770 RE0 3 CB   polymer     1 1 27  ? ? ? 
PRD_001045 C22 C22 C 0 1 N N R 13.652 -139.798 16.929 -4.020  0.607  -1.264 RE0 3 CG   polymer     1 1 28  ? ? ? 
PRD_001045 O4  O4  O 0 1 N N N 14.537 -140.664 16.202 -2.842  -0.167 -1.028 RE0 3 OG   polymer     1 1 29  ? ? ? 
PRD_001045 C23 C23 C 0 1 N N N 13.088 -140.568 18.126 -3.914  1.959  -0.591 RE0 3 CD1  polymer     1 1 30  ? ? ? 
PRD_001045 O5  O5  O 0 1 N N N 12.499 -141.634 18.034 -3.793  2.164  0.598  RE0 3 OD1  polymer     1 1 31  ? ? ? 
PRD_001045 N4  N4  N 0 1 N N N 13.335 -139.884 19.259 -3.979  2.888  -1.559 RE0 3 NE1  polymer     1 1 32  ? ? ? 
PRD_001045 C24 C24 C 0 1 Y N N 14.302 -138.900 19.001 -4.118  2.322  -2.827 RE0 3 CE2  polymer     1 1 33  ? ? ? 
PRD_001045 C25 C25 C 0 1 Y N N 15.016 -138.179 19.967 -4.221  2.916  -4.084 RE0 3 CZ2  polymer     1 1 34  ? ? ? 
PRD_001045 C26 C26 C 0 1 Y N N 15.949 -137.218 19.502 -4.353  2.132  -5.211 RE0 3 CH2  polymer     1 1 35  ? ? ? 
PRD_001045 C27 C27 C 0 1 Y N N 16.199 -137.088 18.111 -4.385  0.754  -5.105 RE0 3 CZ3  polymer     1 1 36  ? ? ? 
PRD_001045 C28 C28 C 0 1 Y N N 15.380 -137.737 17.167 -4.284  0.157  -3.860 RE0 3 CE3  polymer     1 1 37  ? ? ? 
PRD_001045 C29 C29 C 0 1 Y N N 14.496 -138.720 17.637 -4.152  0.937  -2.733 RE0 3 CD2  polymer     1 1 38  ? ? ? 
PRD_001045 C30 C30 C 0 1 N N N 10.904 -137.618 15.069 -6.432  -0.981 1.247  RE0 3 C    polymer     1 1 39  ? ? ? 
PRD_001045 O6  O6  O 0 1 N N N 9.885  -138.276 14.899 -6.399  -2.060 1.799  RE0 3 O    polymer     1 1 40  ? ? ? 
PRD_001045 N5  N5  N 0 1 N N N 11.255 -136.587 14.259 -7.608  -0.342 1.086  ABN 4 N    polymer     1 1 41  ? ? ? 
PRD_001045 C31 C31 C 0 1 N N N 10.552 -136.328 13.003 -8.846  -0.952 1.578  ABN 4 C    polymer     1 1 42  ? ? ? 
PRD_001045 C32 C32 C 0 1 Y N N 9.880  -134.952 13.080 -10.009 -0.042 1.275  ABN 4 C1   polymer     1 1 43  ? ? ? 
PRD_001045 C33 C33 C 0 1 Y N N 10.540 -133.823 12.563 -10.693 -0.169 0.081  ABN 4 C2   polymer     1 1 44  ? ? ? 
PRD_001045 C34 C34 C 0 1 Y N N 10.089 -132.538 12.907 -11.759 0.666  -0.197 ABN 4 C3   polymer     1 1 45  ? ? ? 
PRD_001045 C35 C35 C 0 1 Y N N 8.831  -132.373 13.505 -12.142 1.628  0.720  ABN 4 C4   polymer     1 1 46  ? ? ? 
PRD_001045 C36 C36 C 0 1 Y N N 8.164  -133.500 14.009 -11.458 1.754  1.914  ABN 4 C5   polymer     1 1 47  ? ? ? 
PRD_001045 C37 C37 C 0 1 Y N N 8.616  -134.788 13.675 -10.394 0.916  2.194  ABN 4 C6   polymer     1 1 48  ? ? ? 
PRD_001045 C38 C38 C 0 1 N N N 10.111 -139.059 24.830 3.480   -2.448 0.606  0L1 5 C2   non-polymer 2 2 49  ? ? ? 
PRD_001045 O7  O7  O 0 1 N N N 8.983  -138.600 24.710 2.773   -2.548 -0.373 0L1 5 O2   non-polymer 2 2 50  ? ? ? 
PRD_001045 C39 C39 C 0 1 N N N 10.507 -139.680 26.147 4.660   -3.368 0.781  0L1 5 C3   non-polymer 2 2 51  ? ? ? 
PRD_001045 C40 C40 C 0 1 N N N 10.269 -141.212 26.138 4.740   -4.327 -0.408 0L1 5 C4   non-polymer 2 2 52  ? ? ? 
PRD_001045 C41 C41 C 0 1 N N N ?      ?        ?      5.938   -5.262 -0.230 0L1 5 C5   non-polymer 2 2 53  ? ? ? 
PRD_001045 C42 C42 C 0 1 N N N ?      ?        ?      6.017   -6.221 -1.420 0L1 5 C6   non-polymer 2 2 54  ? ? ? 
PRD_001045 C43 C43 C 0 1 N N N ?      ?        ?      7.197   -7.142 -1.245 0L1 5 C7   non-polymer 2 2 55  ? ? ? 
PRD_001045 O8  O8  O 0 1 N N N ?      ?        ?      7.902   -7.042 -0.269 0L1 5 O4   non-polymer 2 2 56  ? ? ? 
PRD_001045 O9  O9  O 0 1 N N N ?      ?        ?      7.465   -8.074 -2.173 0L1 5 O3   non-polymer 2 2 57  ? ? ? 
PRD_001045 H1  H1  H 0 1 N N N 10.801 -137.022 23.402 2.007   0.066  2.216  TY5 1 HA   polymer     1 1 58  ? ? ? 
PRD_001045 H2  H2  H 0 1 N N N 11.505 -139.936 23.635 3.777   -1.432 2.322  TY5 1 H    polymer     1 1 59  ? ? ? 
PRD_001045 H3  H3  H 0 1 N N N 13.428 -138.505 22.851 2.377   -0.498 -0.760 TY5 1 H41  polymer     1 1 60  ? ? ? 
PRD_001045 H4  H4  H 0 0 N N N 13.091 -136.835 22.282 1.338   0.786  -0.096 TY5 1 H41A polymer     1 1 61  ? ? ? 
PRD_001045 H5  H5  H 0 1 N N N 12.940 -134.957 23.925 2.304   2.716  1.016  TY5 1 H43  polymer     1 1 62  ? ? ? 
PRD_001045 H6  H6  H 0 1 N N N 13.870 -134.080 26.065 4.258   4.199  1.217  TY5 1 H44  polymer     1 1 63  ? ? ? 
PRD_001045 H7  H7  H 0 1 N N N 14.565 -138.055 27.432 6.749   1.123  -0.394 TY5 1 H46  polymer     1 1 64  ? ? ? 
PRD_001045 H8  H8  H 0 1 N N N 13.700 -138.969 25.284 4.792   -0.357 -0.583 TY5 1 H47  polymer     1 1 65  ? ? ? 
PRD_001045 H9  H9  H 0 1 N N N 15.206 -135.099 29.639 8.208   2.160  0.694  TY5 1 H49  polymer     1 1 66  ? ? ? 
PRD_001045 H10 H10 H 0 0 N N N 14.610 -136.694 29.067 7.908   2.777  -0.948 TY5 1 H49A polymer     1 1 67  ? ? ? 
PRD_001045 H11 H11 H 0 1 N N N 15.936 -138.545 29.929 8.780   4.937  -1.643 TY5 1 H51  polymer     1 1 68  ? ? ? 
PRD_001045 H12 H12 H 0 1 N N N 18.151 -139.701 29.522 10.533  6.636  -1.324 TY5 1 H52  polymer     1 1 69  ? ? ? 
PRD_001045 H13 H13 H 0 1 N N N 20.229 -138.299 29.991 11.776  6.741  0.799  TY5 1 H53  polymer     1 1 70  ? ? ? 
PRD_001045 H14 H14 H 0 1 N N N 20.067 -135.869 29.245 11.264  5.146  2.604  TY5 1 H54  polymer     1 1 71  ? ? ? 
PRD_001045 H15 H15 H 0 1 N N N 17.841 -134.749 29.586 9.505   3.452  2.289  TY5 1 H55  polymer     1 1 72  ? ? ? 
PRD_001045 H16 H16 H 0 1 N N N 10.355 -136.262 21.234 -0.435  0.094  1.762  ALA 2 H    polymer     1 1 73  ? ? ? 
PRD_001045 H17 H17 H 0 1 N N N 9.508  -138.485 19.459 -1.529  -2.382 0.666  ALA 2 HA   polymer     1 1 74  ? ? ? 
PRD_001045 H18 H18 H 0 1 N N N 8.242  -136.728 18.227 -1.022  -3.002 3.013  ALA 2 HB1  polymer     1 1 75  ? ? ? 
PRD_001045 H19 H19 H 0 1 N N N 7.845  -136.709 19.979 -1.958  -1.601 3.585  ALA 2 HB2  polymer     1 1 76  ? ? ? 
PRD_001045 H20 H20 H 0 1 N N N 8.948  -135.467 19.294 -2.779  -2.932 2.736  ALA 2 HB3  polymer     1 1 77  ? ? ? 
PRD_001045 H21 H21 H 0 1 N N N 12.519 -137.163 16.414 -5.006  0.606  1.234  RE0 3 HA   polymer     1 1 78  ? ? ? 
PRD_001045 H22 H22 H 0 1 N N N 11.814 -140.087 15.844 -5.323  -1.109 -1.269 RE0 3 H10  polymer     1 1 79  ? ? ? 
PRD_001045 H23 H23 H 0 0 N N N 13.063 -139.141 14.964 -6.152  0.443  -0.996 RE0 3 H10A polymer     1 1 80  ? ? ? 
PRD_001045 H24 H24 H 0 1 N N N 14.344 -141.569 16.419 -2.026  0.260  -1.322 RE0 3 HOG  polymer     1 1 81  ? ? ? 
PRD_001045 H25 H25 H 0 0 N N N 12.899 -140.051 20.143 -3.934  3.843  -1.396 RE0 3 HNE1 polymer     1 1 82  ? ? ? 
PRD_001045 H26 H26 H 0 1 N N N 14.862 -138.348 21.022 -4.196  3.992  -4.175 RE0 3 H17  polymer     1 1 83  ? ? ? 
PRD_001045 H27 H27 H 0 1 N N N 16.469 -136.585 20.206 -4.432  2.598  -6.182 RE0 3 H18  polymer     1 1 84  ? ? ? 
PRD_001045 H28 H28 H 0 1 N N N 17.028 -136.484 17.772 -4.489  0.145  -5.990 RE0 3 H19  polymer     1 1 85  ? ? ? 
PRD_001045 H29 H29 H 0 1 N N N 15.431 -137.487 16.118 -4.308  -0.919 -3.773 RE0 3 H20  polymer     1 1 86  ? ? ? 
PRD_001045 H30 H30 H 0 1 N N N 10.309 -138.895 17.472 -4.174  -2.191 1.145  RE0 3 H2   polymer     1 1 87  ? ? ? 
PRD_001045 H31 H31 H 0 1 N N N 12.012 -135.991 14.527 -7.634  0.521  0.645  ABN 4 HN2  polymer     1 1 88  ? ? ? 
PRD_001045 H32 H32 H 0 1 N N N 11.270 -136.342 12.169 -8.999  -1.912 1.086  ABN 4 H1   polymer     1 1 89  ? ? ? 
PRD_001045 H33 H33 H 0 1 N N N 9.788  -137.103 12.842 -8.774  -1.103 2.655  ABN 4 H2A  polymer     1 1 90  ? ? ? 
PRD_001045 H34 H34 H 0 1 N N N 11.388 -133.943 11.906 -10.394 -0.920 -0.636 ABN 4 H2   polymer     1 1 91  ? ? ? 
PRD_001045 H35 H35 H 0 1 N N N 10.711 -131.677 12.711 -12.293 0.567  -1.130 ABN 4 H3   polymer     1 1 92  ? ? ? 
PRD_001045 H36 H36 H 0 1 N N N 8.382  -131.393 13.576 -12.974 2.280  0.502  ABN 4 H4   polymer     1 1 93  ? ? ? 
PRD_001045 H37 H37 H 0 1 N N N 7.305  -133.378 14.652 -11.756 2.505  2.631  ABN 4 H5   polymer     1 1 94  ? ? ? 
PRD_001045 H38 H38 H 0 1 N N N 7.995  -135.649 13.874 -9.862  1.013  3.129  ABN 4 H6   polymer     1 1 95  ? ? ? 
PRD_001045 H39 H39 H 0 1 N N N 11.574 -139.484 26.330 5.576   -2.780 0.835  0L1 5 H2   non-polymer 2 2 96  ? ? ? 
PRD_001045 H40 H40 H 0 1 N N N 9.908  -139.228 26.951 4.541   -3.940 1.702  0L1 5 H3   non-polymer 2 2 97  ? ? ? 
PRD_001045 H41 H41 H 0 1 N N N 10.817 -141.929 25.509 3.824   -4.916 -0.462 0L1 5 H4   non-polymer 2 2 98  ? ? ? 
PRD_001045 H42 H42 H 0 1 N N N 9.669  -141.759 26.880 4.859   -3.756 -1.328 0L1 5 H5   non-polymer 2 2 99  ? ? ? 
PRD_001045 H43 H43 H 0 1 N N N ?      ?        ?      6.853   -4.673 -0.176 0L1 5 H6   non-polymer 2 2 100 ? ? ? 
PRD_001045 H44 H44 H 0 1 N N N ?      ?        ?      5.819   -5.834 0.690  0L1 5 H7   non-polymer 2 2 101 ? ? ? 
PRD_001045 H45 H45 H 0 1 N N N ?      ?        ?      5.102   -6.810 -1.474 0L1 5 H8   non-polymer 2 2 102 ? ? ? 
PRD_001045 H46 H46 H 0 1 N N N ?      ?        ?      6.136   -5.649 -2.340 0L1 5 H9   non-polymer 2 2 103 ? ? ? 
PRD_001045 H47 H47 H 0 1 N N N ?      ?        ?      8.232   -8.641 -2.017 0L1 5 H10  non-polymer 2 2 104 ? ? ? 
# 
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_001045 O1  C1  DOUB N N 1   
PRD_001045 C1  C2  SING N N 2   
PRD_001045 C2  C3  SING N N 3   
PRD_001045 C2  N1  SING N N 4   
PRD_001045 C2  H1  SING N N 5   
PRD_001045 N1  H2  SING N N 6   
PRD_001045 C3  C4  SING N N 7   
PRD_001045 C3  H3  SING N N 8   
PRD_001045 C3  H4  SING N N 9   
PRD_001045 C4  C9  DOUB Y N 10  
PRD_001045 C4  C5  SING Y N 11  
PRD_001045 C5  C6  DOUB Y N 12  
PRD_001045 C5  H5  SING N N 13  
PRD_001045 C6  C7  SING Y N 14  
PRD_001045 C6  H6  SING N N 15  
PRD_001045 C8  C7  DOUB Y N 16  
PRD_001045 C7  O2  SING N N 17  
PRD_001045 C9  C8  SING Y N 18  
PRD_001045 C8  H7  SING N N 19  
PRD_001045 C9  H8  SING N N 20  
PRD_001045 O2  C10 SING N N 21  
PRD_001045 C10 C11 SING N N 22  
PRD_001045 C10 H9  SING N N 23  
PRD_001045 C10 H10 SING N N 24  
PRD_001045 C12 C11 DOUB Y N 25  
PRD_001045 C11 C16 SING Y N 26  
PRD_001045 C13 C12 SING Y N 27  
PRD_001045 C12 H11 SING N N 28  
PRD_001045 C13 C14 DOUB Y N 29  
PRD_001045 C13 H12 SING N N 30  
PRD_001045 C14 C15 SING Y N 31  
PRD_001045 C14 H13 SING N N 32  
PRD_001045 C15 C16 DOUB Y N 33  
PRD_001045 C15 H14 SING N N 34  
PRD_001045 C16 H15 SING N N 35  
PRD_001045 N2  C17 SING N N 36  
PRD_001045 N2  H16 SING N N 37  
PRD_001045 C17 C18 SING N N 38  
PRD_001045 C17 C19 SING N N 39  
PRD_001045 C17 H17 SING N N 40  
PRD_001045 C18 O3  DOUB N N 41  
PRD_001045 C19 H18 SING N N 42  
PRD_001045 C19 H19 SING N N 43  
PRD_001045 C19 H20 SING N N 44  
PRD_001045 C20 N3  SING N N 45  
PRD_001045 C30 C20 SING N N 46  
PRD_001045 C21 C20 SING N N 47  
PRD_001045 C20 H21 SING N N 48  
PRD_001045 C21 C22 SING N N 49  
PRD_001045 C21 H22 SING N N 50  
PRD_001045 C21 H23 SING N N 51  
PRD_001045 O4  C22 SING N N 52  
PRD_001045 C22 C29 SING N N 53  
PRD_001045 C22 C23 SING N N 54  
PRD_001045 O4  H24 SING N N 55  
PRD_001045 O5  C23 DOUB N N 56  
PRD_001045 C23 N4  SING N N 57  
PRD_001045 C24 N4  SING N N 58  
PRD_001045 N4  H25 SING N N 59  
PRD_001045 C29 C24 DOUB Y N 60  
PRD_001045 C24 C25 SING Y N 61  
PRD_001045 C26 C25 DOUB Y N 62  
PRD_001045 C25 H26 SING N N 63  
PRD_001045 C27 C26 SING Y N 64  
PRD_001045 C26 H27 SING N N 65  
PRD_001045 C28 C27 DOUB Y N 66  
PRD_001045 C27 H28 SING N N 67  
PRD_001045 C28 C29 SING Y N 68  
PRD_001045 C28 H29 SING N N 69  
PRD_001045 O6  C30 DOUB N N 70  
PRD_001045 N3  H30 SING N N 71  
PRD_001045 N5  C31 SING N N 72  
PRD_001045 N5  H31 SING N N 73  
PRD_001045 C31 C32 SING N N 74  
PRD_001045 C31 H32 SING N N 75  
PRD_001045 C31 H33 SING N N 76  
PRD_001045 C32 C33 DOUB Y N 77  
PRD_001045 C32 C37 SING Y N 78  
PRD_001045 C33 C34 SING Y N 79  
PRD_001045 C33 H34 SING N N 80  
PRD_001045 C34 C35 DOUB Y N 81  
PRD_001045 C34 H35 SING N N 82  
PRD_001045 C35 C36 SING Y N 83  
PRD_001045 C35 H36 SING N N 84  
PRD_001045 C36 C37 DOUB Y N 85  
PRD_001045 C36 H37 SING N N 86  
PRD_001045 C37 H38 SING N N 87  
PRD_001045 O7  C38 DOUB N N 88  
PRD_001045 C38 C39 SING N N 89  
PRD_001045 C39 C40 SING N N 90  
PRD_001045 C40 C41 SING N N 91  
PRD_001045 C41 C42 SING N N 92  
PRD_001045 C42 C43 SING N N 93  
PRD_001045 C43 O8  DOUB N N 94  
PRD_001045 C43 O9  SING N N 95  
PRD_001045 C39 H39 SING N N 96  
PRD_001045 C39 H40 SING N N 97  
PRD_001045 C40 H41 SING N N 98  
PRD_001045 C40 H42 SING N N 99  
PRD_001045 C41 H43 SING N N 100 
PRD_001045 C41 H44 SING N N 101 
PRD_001045 C42 H45 SING N N 102 
PRD_001045 C42 H46 SING N N 103 
PRD_001045 O9  H47 SING N N 104 
PRD_001045 C1  N2  SING N N 105 
PRD_001045 N1  C38 SING N N 106 
PRD_001045 C18 N3  SING N N 107 
PRD_001045 C30 N5  SING N N 108 
# 
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_001045 SMILES           ACDLabs              12.01 "O=C(O)CCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5"                                                                                                                                                                                                                                             
PRD_001045 InChI            InChI                1.03  "InChI=1S/C43H47N5O9/c1-28(39(52)47-36(40(53)44-26-30-12-4-2-5-13-30)25-43(56)33-16-8-9-17-34(33)48-42(43)55)45-41(54)35(46-37(49)18-10-11-19-38(50)51)24-29-20-22-32(23-21-29)57-27-31-14-6-3-7-15-31/h2-9,12-17,20-23,28,35-36,56H,10-11,18-19,24-27H2,1H3,(H,44,53)(H,45,54)(H,46,49)(H,47,52)(H,48,55)(H,50,51)/t28-,35-,36-,43+/m0/s1" 
PRD_001045 InChIKey         InChI                1.03  ATAFEHIVCDUDNG-MPZLWCBZSA-N                                                                                                                                                                                                                                                                                                                 
PRD_001045 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCC(O)=O)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                                                           
PRD_001045 SMILES           CACTVS               3.370 "C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCC(O)=O)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                                                                
PRD_001045 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)CCCCC(=O)O"                                                                                                                                                                                                                            
PRD_001045 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)CCCCC(=O)O"                                                                                                                                                                                                                                             
# 
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_001045 "SYSTEMATIC NAME" ACDLabs              12.01 "O-benzyl-N-(5-carboxypentanoyl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide"                                                                                                                                      
PRD_001045 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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]hexanoic acid" 
# 
