data_PRDCC_001098
# 
_chem_comp.id                                    PRD_001098 
_chem_comp.name                                  "TMC-95A mimic ligand 2b" 
_chem_comp.formula                               "C42 H47 N5 O8" 
_chem_comp.formula_weight                        749.851 
_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_001098 O1  O1  O 0 1 N N N 8.323  -137.954 23.550 2.827   3.111  1.088  BOC 1 O1   polymer 1 1 1   ? ? ? 
PRD_001098 C1  C1  C 0 1 N N N 9.055  -138.549 24.318 3.554   3.267  0.127  BOC 1 C    polymer 1 1 2   ? ? ? 
PRD_001098 O2  O2  O 0 1 N N N 8.638  -139.413 25.293 4.519   4.204  0.159  BOC 1 O2   polymer 1 1 3   ? ? ? 
PRD_001098 C2  C2  C 0 1 N N N 7.204  -139.708 25.478 4.634   4.992  1.373  BOC 1 CT   polymer 1 1 4   ? ? ? 
PRD_001098 C3  C3  C 0 1 N N N 6.572  -140.430 24.242 4.921   4.066  2.556  BOC 1 C1   polymer 1 1 5   ? ? ? 
PRD_001098 C4  C4  C 0 1 N N N 6.371  -138.428 25.840 5.777   5.997  1.223  BOC 1 C2   polymer 1 1 6   ? ? ? 
PRD_001098 C5  C5  C 0 1 N N N 7.176  -140.695 26.675 3.324   5.743  1.619  BOC 1 C3   polymer 1 1 7   ? ? ? 
PRD_001098 O3  O3  O 0 1 N N N 10.885 -139.255 21.638 0.927   3.229  -0.324 TY5 2 O    polymer 1 1 8   ? ? ? 
PRD_001098 C6  C6  C 0 1 N N N 10.720 -138.061 21.909 1.004   2.125  -0.818 TY5 2 C    polymer 1 1 9   ? ? ? 
PRD_001098 C7  C7  C 0 1 N N S 11.123 -137.581 23.297 2.351   1.473  -1.000 TY5 2 CA   polymer 1 1 10  ? ? ? 
PRD_001098 N1  N1  N 0 1 N N N 10.422 -138.443 24.292 3.397   2.497  -0.968 TY5 2 N    polymer 1 1 11  ? ? ? 
PRD_001098 C8  C8  C 0 1 N N N 12.668 -137.623 23.465 2.587   0.466  0.128  TY5 2 CB   polymer 1 1 12  ? ? ? 
PRD_001098 C9  C9  C 0 1 Y N N 13.069 -137.056 24.835 3.876   -0.273 -0.121 TY5 2 CG   polymer 1 1 13  ? ? ? 
PRD_001098 C10 C10 C 0 1 Y N N 13.360 -137.917 25.933 3.870   -1.443 -0.858 TY5 2 CD2  polymer 1 1 14  ? ? ? 
PRD_001098 C11 C11 C 0 1 Y N N 13.730 -137.373 27.186 5.050   -2.123 -1.087 TY5 2 CE2  polymer 1 1 15  ? ? ? 
PRD_001098 C12 C12 C 0 1 Y N N 13.816 -135.948 27.367 6.243   -1.631 -0.577 TY5 2 CZ   polymer 1 1 16  ? ? ? 
PRD_001098 C13 C13 C 0 1 Y N N 13.522 -135.100 26.267 6.247   -0.457 0.162  TY5 2 CE1  polymer 1 1 17  ? ? ? 
PRD_001098 C14 C14 C 0 1 Y N N 13.153 -135.646 25.013 5.064   0.222  0.384  TY5 2 CD1  polymer 1 1 18  ? ? ? 
PRD_001098 O4  O4  O 0 1 N N N 14.189 -135.326 28.578 7.405   -2.299 -0.800 TY5 2 OH   polymer 1 1 19  ? ? ? 
PRD_001098 C15 C15 C 0 1 N N N 14.594 -136.029 29.775 8.595   -1.734 -0.245 TY5 2 C49  polymer 1 1 20  ? ? ? 
PRD_001098 C16 C16 C 0 1 Y N N 16.028 -136.612 29.702 9.774   -2.605 -0.593 TY5 2 C50  polymer 1 1 21  ? ? ? 
PRD_001098 C17 C17 C 0 1 Y N N 17.075 -135.874 29.082 10.143  -3.638 0.248  TY5 2 C51  polymer 1 1 22  ? ? ? 
PRD_001098 C18 C18 C 0 1 Y N N 18.388 -136.413 29.016 11.225  -4.436 -0.072 TY5 2 C52  polymer 1 1 23  ? ? ? 
PRD_001098 C19 C19 C 0 1 Y N N 18.661 -137.699 29.573 11.939  -4.202 -1.232 TY5 2 C53  polymer 1 1 24  ? ? ? 
PRD_001098 C20 C20 C 0 1 Y N N 17.616 -138.442 30.194 11.570  -3.169 -2.073 TY5 2 C54  polymer 1 1 25  ? ? ? 
PRD_001098 C21 C21 C 0 1 Y N N 16.305 -137.899 30.258 10.485  -2.373 -1.757 TY5 2 C55  polymer 1 1 26  ? ? ? 
PRD_001098 N2  N2  N 0 1 N N N 10.163 -137.140 21.063 -0.115  1.480  -1.204 ALA 3 N    polymer 1 1 27  ? ? ? 
PRD_001098 C22 C22 C 0 1 N N S 9.685  -137.478 19.726 -1.423  2.113  -1.027 ALA 3 CA   polymer 1 1 28  ? ? ? 
PRD_001098 C23 C23 C 0 1 N N N 10.725 -137.250 18.672 -2.488  1.051  -0.937 ALA 3 C    polymer 1 1 29  ? ? ? 
PRD_001098 O5  O5  O 0 1 N N N 11.435 -136.259 18.710 -2.183  -0.121 -1.013 ALA 3 O    polymer 1 1 30  ? ? ? 
PRD_001098 C24 C24 C 0 1 N N N 8.408  -136.652 19.438 -1.714  3.026  -2.220 ALA 3 CB   polymer 1 1 31  ? ? ? 
PRD_001098 N3  N3  N 0 1 N N N 10.847 -138.256 17.569 -3.779  1.402  -0.772 RE0 4 N    polymer 1 1 32  ? ? ? 
PRD_001098 C25 C25 C 0 1 N N S 11.667 -137.939 16.414 -4.814  0.368  -0.684 RE0 4 CA   polymer 1 1 33  ? ? ? 
PRD_001098 C26 C26 C 0 1 N N N 12.706 -139.039 16.049 -4.917  -0.129 0.759  RE0 4 CB   polymer 1 1 34  ? ? ? 
PRD_001098 C27 C27 C 0 1 N N R 13.672 -139.579 17.160 -3.613  -0.827 1.152  RE0 4 CG   polymer 1 1 35  ? ? ? 
PRD_001098 O6  O6  O 0 1 N N N 14.586 -140.488 16.560 -2.520  0.091  1.103  RE0 4 OG   polymer 1 1 36  ? ? ? 
PRD_001098 C28 C28 C 0 1 N N N 12.989 -140.447 18.212 -3.353  -2.014 0.248  RE0 4 CD1  polymer 1 1 37  ? ? ? 
PRD_001098 O7  O7  O 0 1 N N N 12.279 -141.415 17.949 -3.192  -1.982 -0.954 RE0 4 OD1  polymer 1 1 38  ? ? ? 
PRD_001098 N4  N4  N 0 1 N N N 13.296 -139.998 19.440 -3.335  -3.108 1.027  RE0 4 NE1  polymer 1 1 39  ? ? ? 
PRD_001098 C29 C29 C 0 1 Y N N 14.132 -138.891 19.348 -3.555  -2.804 2.371  RE0 4 CE2  polymer 1 1 40  ? ? ? 
PRD_001098 C30 C30 C 0 1 Y N N 14.639 -138.168 20.447 -3.615  -3.627 3.494  RE0 4 CZ2  polymer 1 1 41  ? ? ? 
PRD_001098 C31 C31 C 0 1 Y N N 15.473 -137.062 20.154 -3.848  -3.083 4.740  RE0 4 CH2  polymer 1 1 42  ? ? ? 
PRD_001098 C32 C32 C 0 1 Y N N 15.762 -136.710 18.795 -4.024  -1.719 4.885  RE0 4 CZ3  polymer 1 1 43  ? ? ? 
PRD_001098 C33 C33 C 0 1 Y N N 15.236 -137.454 17.704 -3.966  -0.895 3.775  RE0 4 CE3  polymer 1 1 44  ? ? ? 
PRD_001098 C34 C34 C 0 1 Y N N 14.405 -138.550 18.015 -3.733  -1.436 2.530  RE0 4 CD2  polymer 1 1 45  ? ? ? 
PRD_001098 C35 C35 C 0 1 N N N 10.777 -137.661 15.203 -6.138  0.947  -1.112 RE0 4 C    polymer 1 1 46  ? ? ? 
PRD_001098 O8  O8  O 0 1 N N N 9.687  -138.216 15.174 -6.210  2.107  -1.456 RE0 4 O    polymer 1 1 47  ? ? ? 
PRD_001098 N5  N5  N 0 1 N N N 11.208 -136.826 14.199 -7.242  0.174  -1.112 ABN 5 N    polymer 1 1 48  ? ? ? 
PRD_001098 C36 C36 C 0 1 N N N 10.373 -136.553 12.998 -8.530  0.735  -1.528 ABN 5 C    polymer 1 1 49  ? ? ? 
PRD_001098 C37 C37 C 0 1 Y N N 9.626  -135.205 13.148 -9.594  -0.327 -1.438 ABN 5 C1   polymer 1 1 50  ? ? ? 
PRD_001098 C38 C38 C 0 1 Y N N 8.480  -135.107 13.982 -10.307 -0.493 -0.266 ABN 5 C2   polymer 1 1 51  ? ? ? 
PRD_001098 C39 C39 C 0 1 Y N N 7.794  -133.860 14.117 -11.284 -1.469 -0.183 ABN 5 C3   polymer 1 1 52  ? ? ? 
PRD_001098 C40 C40 C 0 1 Y N N 8.252  -132.714 13.415 -11.547 -2.277 -1.273 ABN 5 C4   polymer 1 1 53  ? ? ? 
PRD_001098 C41 C41 C 0 1 Y N N 9.395  -132.812 12.580 -10.835 -2.110 -2.446 ABN 5 C5   polymer 1 1 54  ? ? ? 
PRD_001098 C42 C42 C 0 1 Y N N 10.080 -134.054 12.447 -9.861  -1.132 -2.530 ABN 5 C6   polymer 1 1 55  ? ? ? 
PRD_001098 H1  H1  H 0 1 N N N 5.507  -140.624 24.435 5.855   3.531  2.381  BOC 1 H11  polymer 1 1 56  ? ? ? 
PRD_001098 H2  H2  H 0 1 N N N 6.673  -139.790 23.353 5.007   4.657  3.468  BOC 1 H12  polymer 1 1 57  ? ? ? 
PRD_001098 H3  H3  H 0 1 N N N 7.093  -141.383 24.069 4.107   3.350  2.663  BOC 1 H13  polymer 1 1 58  ? ? ? 
PRD_001098 H4  H4  H 0 1 N N N 5.313  -138.702 25.967 5.573   6.657  0.380  BOC 1 H21  polymer 1 1 59  ? ? ? 
PRD_001098 H5  H5  H 0 1 N N N 6.752  -137.995 26.777 5.863   6.589  2.134  BOC 1 H22  polymer 1 1 60  ? ? ? 
PRD_001098 H6  H6  H 0 1 N N N 6.464  -137.689 25.030 6.711   5.463  1.047  BOC 1 H23  polymer 1 1 61  ? ? ? 
PRD_001098 H7  H7  H 0 1 N N N 6.136  -140.978 26.893 2.509   5.026  1.726  BOC 1 H31  polymer 1 1 62  ? ? ? 
PRD_001098 H8  H8  H 0 1 N N N 7.755  -141.595 26.422 3.410   6.334  2.531  BOC 1 H32  polymer 1 1 63  ? ? ? 
PRD_001098 H9  H9  H 0 1 N N N 7.617  -140.212 27.559 3.119   6.403  0.776  BOC 1 H33  polymer 1 1 64  ? ? ? 
PRD_001098 H10 H10 H 0 1 N N N 10.789 -136.540 23.422 2.377   0.956  -1.960 TY5 2 HA   polymer 1 1 65  ? ? ? 
PRD_001098 H11 H11 H 0 1 N N N 10.963 -138.957 24.958 3.978   2.622  -1.735 TY5 2 H    polymer 1 1 66  ? ? ? 
PRD_001098 H12 H12 H 0 1 N N N 13.014 -138.664 23.388 2.649   0.995  1.079  TY5 2 H41  polymer 1 1 67  ? ? ? 
PRD_001098 H13 H13 H 0 0 N N N 13.136 -137.021 22.672 1.761   -0.244 0.160  TY5 2 H41A polymer 1 1 68  ? ? ? 
PRD_001098 H14 H14 H 0 1 N N N 13.298 -138.988 25.808 2.941   -1.825 -1.255 TY5 2 H43  polymer 1 1 69  ? ? ? 
PRD_001098 H15 H15 H 0 1 N N N 13.949 -138.032 28.013 5.045   -3.037 -1.663 TY5 2 H44  polymer 1 1 70  ? ? ? 
PRD_001098 H16 H16 H 0 1 N N N 13.580 -134.028 26.387 7.174   -0.072 0.560  TY5 2 H46  polymer 1 1 71  ? ? ? 
PRD_001098 H17 H17 H 0 1 N N N 12.934 -134.987 24.186 5.068   1.138  0.955  TY5 2 H47  polymer 1 1 72  ? ? ? 
PRD_001098 H18 H18 H 0 1 N N N 14.547 -135.328 30.622 8.748   -0.735 -0.653 TY5 2 H49  polymer 1 1 73  ? ? ? 
PRD_001098 H19 H19 H 0 0 N N N 13.891 -136.858 29.945 8.496   -1.672 0.839  TY5 2 H49A polymer 1 1 74  ? ? ? 
PRD_001098 H20 H20 H 0 1 N N N 16.871 -134.901 28.660 9.585   -3.822 1.154  TY5 2 H51  polymer 1 1 75  ? ? ? 
PRD_001098 H21 H21 H 0 1 N N N 19.180 -135.850 28.544 11.514  -5.244 0.585  TY5 2 H52  polymer 1 1 76  ? ? ? 
PRD_001098 H22 H22 H 0 1 N N N 19.659 -138.108 29.524 12.785  -4.825 -1.481 TY5 2 H53  polymer 1 1 77  ? ? ? 
PRD_001098 H23 H23 H 0 1 N N N 17.820 -139.415 30.615 12.128  -2.985 -2.980 TY5 2 H54  polymer 1 1 78  ? ? ? 
PRD_001098 H24 H24 H 0 1 N N N 15.513 -138.462 30.730 10.194  -1.569 -2.416 TY5 2 H55  polymer 1 1 79  ? ? ? 
PRD_001098 H25 H25 H 0 1 N N N 10.080 -136.194 21.375 -0.053  0.596  -1.600 ALA 3 H    polymer 1 1 80  ? ? ? 
PRD_001098 H26 H26 H 0 1 N N N 9.405  -138.542 19.709 -1.421  2.703  -0.111 ALA 3 HA   polymer 1 1 81  ? ? ? 
PRD_001098 H27 H27 H 0 1 N N N 8.033  -136.894 18.433 -2.688  3.498  -2.088 ALA 3 HB1  polymer 1 1 82  ? ? ? 
PRD_001098 H28 H28 H 0 1 N N N 7.638  -136.895 20.185 -0.944  3.795  -2.285 ALA 3 HB2  polymer 1 1 83  ? ? ? 
PRD_001098 H29 H29 H 0 1 N N N 8.645  -135.579 19.492 -1.717  2.437  -3.137 ALA 3 HB3  polymer 1 1 84  ? ? ? 
PRD_001098 H30 H30 H 0 1 N N N 12.230 -137.019 16.629 -4.552  -0.464 -1.338 RE0 4 HA   polymer 1 1 85  ? ? ? 
PRD_001098 H31 H31 H 0 1 N N N 12.140 -139.902 15.668 -5.090  0.717  1.423  RE0 4 H10  polymer 1 1 86  ? ? ? 
PRD_001098 H32 H32 H 0 0 N N N 13.337 -138.631 15.245 -5.745  -0.832 0.842  RE0 4 H10A polymer 1 1 87  ? ? ? 
PRD_001098 H33 H33 H 0 1 N N N 14.291 -141.379 16.708 -1.668  -0.298 1.343  RE0 4 HOG  polymer 1 1 88  ? ? ? 
PRD_001098 H34 H34 H 0 0 N N N 12.971 -140.401 20.295 -3.187  -4.007 0.693  RE0 4 HNE1 polymer 1 1 89  ? ? ? 
PRD_001098 H35 H35 H 0 1 N N N 14.403 -138.445 21.464 -3.478  -4.693 3.388  RE0 4 H17  polymer 1 1 90  ? ? ? 
PRD_001098 H36 H36 H 0 1 N N N 15.894 -136.480 20.960 -3.893  -3.726 5.606  RE0 4 H18  polymer 1 1 91  ? ? ? 
PRD_001098 H37 H37 H 0 1 N N N 16.395 -135.858 18.595 -4.206  -1.298 5.863  RE0 4 H19  polymer 1 1 92  ? ? ? 
PRD_001098 H38 H38 H 0 1 N N N 15.463 -137.191 16.681 -4.102  0.171  3.885  RE0 4 H20  polymer 1 1 93  ? ? ? 
PRD_001098 H39 H39 H 0 1 N N N 10.370 -139.133 17.627 -4.022  2.339  -0.711 RE0 4 H2   polymer 1 1 94  ? ? ? 
PRD_001098 H40 H40 H 0 1 N N N 12.105 -136.391 14.278 -7.184  -0.755 -0.837 ABN 5 HN2  polymer 1 1 95  ? ? ? 
PRD_001098 H41 H41 H 0 1 N N N 11.020 -136.511 12.110 -8.791  1.568  -0.875 ABN 5 H1   polymer 1 1 96  ? ? ? 
PRD_001098 H42 H42 H 0 1 N N N 9.638  -137.362 12.877 -8.456  1.090  -2.556 ABN 5 H2A  polymer 1 1 97  ? ? ? 
PRD_001098 H43 H43 H 0 1 N N N 8.126  -135.977 14.515 -10.102 0.138  0.586  ABN 5 H2   polymer 1 1 98  ? ? ? 
PRD_001098 H44 H44 H 0 1 N N N 6.925  -133.790 14.755 -11.841 -1.599 0.733  ABN 5 H3   polymer 1 1 99  ? ? ? 
PRD_001098 H45 H45 H 0 1 N N N 7.733  -131.772 13.516 -12.310 -3.039 -1.209 ABN 5 H4   polymer 1 1 100 ? ? ? 
PRD_001098 H46 H46 H 0 1 N N N 9.747  -131.943 12.044 -11.040 -2.742 -3.297 ABN 5 H5   polymer 1 1 101 ? ? ? 
PRD_001098 H47 H47 H 0 1 N N N 10.949 -134.122 11.810 -9.307  -1.000 -3.447 ABN 5 H6   polymer 1 1 102 ? ? ? 
# 
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_001098 O1  C1  DOUB N N 1   
PRD_001098 C1  O2  SING N N 2   
PRD_001098 O2  C2  SING N N 3   
PRD_001098 C2  C3  SING N N 4   
PRD_001098 C2  C4  SING N N 5   
PRD_001098 C2  C5  SING N N 6   
PRD_001098 C3  H1  SING N N 7   
PRD_001098 C3  H2  SING N N 8   
PRD_001098 C3  H3  SING N N 9   
PRD_001098 C4  H4  SING N N 10  
PRD_001098 C4  H5  SING N N 11  
PRD_001098 C4  H6  SING N N 12  
PRD_001098 C5  H7  SING N N 13  
PRD_001098 C5  H8  SING N N 14  
PRD_001098 C5  H9  SING N N 15  
PRD_001098 O3  C6  DOUB N N 16  
PRD_001098 C6  C7  SING N N 17  
PRD_001098 C7  C8  SING N N 18  
PRD_001098 C7  N1  SING N N 19  
PRD_001098 C7  H10 SING N N 20  
PRD_001098 N1  H11 SING N N 21  
PRD_001098 C8  C9  SING N N 22  
PRD_001098 C8  H12 SING N N 23  
PRD_001098 C8  H13 SING N N 24  
PRD_001098 C9  C14 DOUB Y N 25  
PRD_001098 C9  C10 SING Y N 26  
PRD_001098 C10 C11 DOUB Y N 27  
PRD_001098 C10 H14 SING N N 28  
PRD_001098 C11 C12 SING Y N 29  
PRD_001098 C11 H15 SING N N 30  
PRD_001098 C13 C12 DOUB Y N 31  
PRD_001098 C12 O4  SING N N 32  
PRD_001098 C14 C13 SING Y N 33  
PRD_001098 C13 H16 SING N N 34  
PRD_001098 C14 H17 SING N N 35  
PRD_001098 O4  C15 SING N N 36  
PRD_001098 C15 C16 SING N N 37  
PRD_001098 C15 H18 SING N N 38  
PRD_001098 C15 H19 SING N N 39  
PRD_001098 C17 C16 DOUB Y N 40  
PRD_001098 C16 C21 SING Y N 41  
PRD_001098 C18 C17 SING Y N 42  
PRD_001098 C17 H20 SING N N 43  
PRD_001098 C18 C19 DOUB Y N 44  
PRD_001098 C18 H21 SING N N 45  
PRD_001098 C19 C20 SING Y N 46  
PRD_001098 C19 H22 SING N N 47  
PRD_001098 C20 C21 DOUB Y N 48  
PRD_001098 C20 H23 SING N N 49  
PRD_001098 C21 H24 SING N N 50  
PRD_001098 N2  C22 SING N N 51  
PRD_001098 N2  H25 SING N N 52  
PRD_001098 C22 C23 SING N N 53  
PRD_001098 C22 C24 SING N N 54  
PRD_001098 C22 H26 SING N N 55  
PRD_001098 C23 O5  DOUB N N 56  
PRD_001098 C24 H27 SING N N 57  
PRD_001098 C24 H28 SING N N 58  
PRD_001098 C24 H29 SING N N 59  
PRD_001098 C25 N3  SING N N 60  
PRD_001098 C35 C25 SING N N 61  
PRD_001098 C26 C25 SING N N 62  
PRD_001098 C25 H30 SING N N 63  
PRD_001098 C26 C27 SING N N 64  
PRD_001098 C26 H31 SING N N 65  
PRD_001098 C26 H32 SING N N 66  
PRD_001098 O6  C27 SING N N 67  
PRD_001098 C27 C34 SING N N 68  
PRD_001098 C27 C28 SING N N 69  
PRD_001098 O6  H33 SING N N 70  
PRD_001098 O7  C28 DOUB N N 71  
PRD_001098 C28 N4  SING N N 72  
PRD_001098 C29 N4  SING N N 73  
PRD_001098 N4  H34 SING N N 74  
PRD_001098 C34 C29 DOUB Y N 75  
PRD_001098 C29 C30 SING Y N 76  
PRD_001098 C31 C30 DOUB Y N 77  
PRD_001098 C30 H35 SING N N 78  
PRD_001098 C32 C31 SING Y N 79  
PRD_001098 C31 H36 SING N N 80  
PRD_001098 C33 C32 DOUB Y N 81  
PRD_001098 C32 H37 SING N N 82  
PRD_001098 C33 C34 SING Y N 83  
PRD_001098 C33 H38 SING N N 84  
PRD_001098 O8  C35 DOUB N N 85  
PRD_001098 N3  H39 SING N N 86  
PRD_001098 N5  C36 SING N N 87  
PRD_001098 N5  H40 SING N N 88  
PRD_001098 C36 C37 SING N N 89  
PRD_001098 C36 H41 SING N N 90  
PRD_001098 C36 H42 SING N N 91  
PRD_001098 C37 C38 DOUB Y N 92  
PRD_001098 C37 C42 SING Y N 93  
PRD_001098 C38 C39 SING Y N 94  
PRD_001098 C38 H43 SING N N 95  
PRD_001098 C39 C40 DOUB Y N 96  
PRD_001098 C39 H44 SING N N 97  
PRD_001098 C40 C41 SING Y N 98  
PRD_001098 C40 H45 SING N N 99  
PRD_001098 C41 C42 DOUB Y N 100 
PRD_001098 C41 H46 SING N N 101 
PRD_001098 C42 H47 SING N N 102 
PRD_001098 C1  N1  SING N N 103 
PRD_001098 C6  N2  SING N N 104 
PRD_001098 C23 N3  SING N N 105 
PRD_001098 C35 N5  SING N N 106 
# 
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_001098 SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5"                                                                                                                                                                                                          
PRD_001098 InChI            InChI                1.03  "InChI=1S/C42H47N5O8/c1-27(36(48)45-35(37(49)43-25-29-13-7-5-8-14-29)24-42(53)32-17-11-12-18-33(32)46-39(42)51)44-38(50)34(47-40(52)55-41(2,3)4)23-28-19-21-31(22-20-28)54-26-30-15-9-6-10-16-30/h5-22,27,34-35,53H,23-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)(H,47,52)/t27?,34?,35?,42-/m1/s1" 
PRD_001098 InChIKey         InChI                1.03  LEFDHTPNDGQXKD-QBMHSTAVSA-N                                                                                                                                                                                                                                                                             
PRD_001098 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                        
PRD_001098 SMILES           CACTVS               3.370 "C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5"                                                                                                                                                                                             
PRD_001098 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)OC(C)(C)C"                                                                                                                                                                                         
PRD_001098 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)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_001098 "SYSTEMATIC NAME" ACDLabs              12.01 "O-benzyl-N-(tert-butoxycarbonyl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide"                                                                                                                     
PRD_001098 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[(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]carbamate" 
# 
