data_PRDCC_002111
# 
_chem_comp.id                                    PRD_002111 
_chem_comp.name                                  "3,5-difluoro-Nalpha-[(2E,5S)-5-methylhept-2-enoyl]-N-[(2S,6aS,12S,13R,15aS,21S,23aS)-2,13,21-trimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-L-phenylalaninamide" 
_chem_comp.formula                               "C41 H56 F2 N6 O8" 
_chem_comp.formula_weight                        798.916 
_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_002111 O1  O1  O 0 1 N N N -75.832 16.514 54.470 5.494  -0.724 -0.964 39Y 1 O    polymer 1 1 1   ? ? ? 
PRD_002111 C1  C1  C 0 1 N N N -75.118 15.502 54.494 5.267  0.470  -0.916 39Y 1 C8   polymer 1 1 2   ? ? ? 
PRD_002111 C2  C2  C 0 1 N N N -73.756 15.464 53.927 6.379  1.432  -0.944 39Y 1 C9   polymer 1 1 3   ? ? ? 
PRD_002111 C3  C3  C 0 1 N N N -73.225 16.527 53.379 7.634  0.996  -1.020 39Y 1 C10  polymer 1 1 4   ? ? ? 
PRD_002111 C4  C4  C 0 1 N N N -71.855 16.573 52.794 8.774  1.982  -1.048 39Y 1 C11  polymer 1 1 5   ? ? ? 
PRD_002111 C5  C5  C 0 1 N N S -71.120 17.864 53.110 9.758  1.655  0.077  39Y 1 C12  polymer 1 1 6   ? ? ? 
PRD_002111 C6  C6  C 0 1 N N N -70.930 18.002 54.617 10.397 0.289  -0.186 39Y 1 C13  polymer 1 1 7   ? ? ? 
PRD_002111 C7  C7  C 0 1 N N N -69.824 17.918 52.394 10.849 2.726  0.128  39Y 1 C14  polymer 1 1 8   ? ? ? 
PRD_002111 C8  C8  C 0 1 N N N -69.827 17.611 50.917 11.762 2.469  1.328  39Y 1 C15  polymer 1 1 9   ? ? ? 
PRD_002111 C9  C9  C 0 1 N N N -76.779 14.723 57.093 1.640  0.618  -1.348 WFP 2 C    polymer 1 1 10  ? ? ? 
PRD_002111 N1  N1  N 0 1 N N N -75.540 14.348 55.033 3.996  0.912  -0.845 WFP 2 N    polymer 1 1 11  ? ? ? 
PRD_002111 O2  O2  O 0 1 N N N -76.976 13.950 58.027 1.673  1.777  -1.704 WFP 2 O    polymer 1 1 12  ? ? ? 
PRD_002111 F1  F1  F 0 1 N N N -79.816 12.671 51.397 7.002  -0.690 2.791  WFP 2 F1   polymer 1 1 13  ? ? ? 
PRD_002111 F2  F2  F 0 1 N N N -75.622 10.605 51.608 5.084  -4.702 1.156  WFP 2 F2   polymer 1 1 14  ? ? ? 
PRD_002111 C10 C10 C 0 1 N N S -76.845 14.230 55.653 2.887  -0.045 -0.824 WFP 2 CA   polymer 1 1 15  ? ? ? 
PRD_002111 C11 C11 C 0 1 N N N -77.354 12.784 55.576 2.649  -0.518 0.612  WFP 2 CB   polymer 1 1 16  ? ? ? 
PRD_002111 C12 C12 C 0 1 Y N N -77.516 12.320 54.150 3.851  -1.289 1.093  WFP 2 CG   polymer 1 1 17  ? ? ? 
PRD_002111 C13 C13 C 0 1 Y N N -77.723 11.626 51.449 6.059  -2.705 1.977  WFP 2 CZ   polymer 1 1 18  ? ? ? 
PRD_002111 C14 C14 C 0 1 Y N N -78.645 12.663 53.423 4.886  -0.629 1.727  WFP 2 CD1  polymer 1 1 19  ? ? ? 
PRD_002111 C15 C15 C 0 1 Y N N -76.493 11.608 53.530 3.915  -2.657 0.904  WFP 2 CD2  polymer 1 1 20  ? ? ? 
PRD_002111 C16 C16 C 0 1 Y N N -78.713 12.312 52.102 5.991  -1.336 2.170  WFP 2 CE1  polymer 1 1 21  ? ? ? 
PRD_002111 C17 C17 C 0 1 Y N N -76.633 11.291 52.205 5.019  -3.366 1.346  WFP 2 CE2  polymer 1 1 22  ? ? ? 
PRD_002111 N2  N2  N 0 1 N N N -76.477 16.015 57.255 0.487  -0.076 -1.421 THR 3 N    polymer 1 1 23  ? ? ? 
PRD_002111 C18 C18 C 0 1 N N S -76.253 16.612 58.558 -0.728 0.570  -1.931 THR 3 CA   polymer 1 1 24  ? ? ? 
PRD_002111 C19 C19 C 0 1 N N N -77.391 17.609 58.797 -1.407 1.307  -0.807 THR 3 C    polymer 1 1 25  ? ? ? 
PRD_002111 O3  O3  O 0 1 N N N -77.696 18.400 57.923 -1.447 0.812  0.302  THR 3 O    polymer 1 1 26  ? ? ? 
PRD_002111 C20 C20 C 0 1 N N R -74.883 17.288 58.608 -1.662 -0.497 -2.502 THR 3 CB   polymer 1 1 27  ? ? ? 
PRD_002111 O4  O4  O 0 1 N N N -73.753 16.366 58.701 -1.745 -1.608 -1.579 THR 3 OG1  polymer 1 1 28  ? ? ? 
PRD_002111 C21 C21 C 0 1 N N N -74.761 18.345 59.682 -1.100 -0.989 -3.841 THR 3 CG2  polymer 1 1 29  ? ? ? 
PRD_002111 N3  N3  N 0 1 N N N -78.039 17.585 59.977 -1.970 2.518  -1.017 PRO 4 N    polymer 1 1 30  ? ? ? 
PRD_002111 C22 C22 C 0 1 N N S -77.719 16.648 61.058 -2.373 3.454  0.033  PRO 4 CA   polymer 1 1 31  ? ? ? 
PRD_002111 C23 C23 C 0 1 N N N -78.241 15.246 60.723 -3.237 2.809  1.059  PRO 4 C    polymer 1 1 32  ? ? ? 
PRD_002111 O5  O5  O 0 1 N N N -79.079 15.118 59.850 -2.721 2.637  2.156  PRO 4 O    polymer 1 1 33  ? ? ? 
PRD_002111 C24 C24 C 0 1 N N N -78.459 17.240 62.259 -3.003 4.684  -0.613 PRO 4 CB   polymer 1 1 34  ? ? ? 
PRD_002111 C25 C25 C 0 1 N N N -79.656 17.915 61.642 -3.077 4.380  -2.115 PRO 4 CG   polymer 1 1 35  ? ? ? 
PRD_002111 C26 C26 C 0 1 N N N -79.142 18.488 60.339 -2.266 3.095  -2.329 PRO 4 CD   polymer 1 1 36  ? ? ? 
PRD_002111 N4  N4  N 0 1 N N N -77.768 14.182 61.400 -4.503 2.401  0.944  3A0 5 N    polymer 1 1 37  ? ? ? 
PRD_002111 O6  O6  O 0 1 N N N -74.716 12.607 62.412 -5.117 0.013  0.216  3A0 5 O    polymer 1 1 38  ? ? ? 
PRD_002111 C27 C27 C 0 1 N N S -76.533 14.143 62.194 -5.070 1.541  2.000  3A0 5 CA   polymer 1 1 39  ? ? ? 
PRD_002111 C28 C28 C 0 1 N N N -75.441 13.228 61.639 -5.266 0.163  1.412  3A0 5 C    polymer 1 1 40  ? ? ? 
PRD_002111 C29 C29 C 0 1 N N N -76.876 13.786 63.639 -6.393 2.118  2.480  3A0 5 C33  polymer 1 1 41  ? ? ? 
PRD_002111 C30 C30 C 0 1 N N S -77.578 12.438 63.703 -7.317 2.408  1.299  3A0 5 C34  polymer 1 1 42  ? ? ? 
PRD_002111 C31 C31 C 0 1 N N N -77.903 12.051 65.141 -8.632 2.997  1.812  3A0 5 C35  polymer 1 1 43  ? ? ? 
PRD_002111 C32 C32 C 0 1 N N N -78.817 12.481 62.831 -6.649 3.403  0.350  3A0 5 C36  polymer 1 1 44  ? ? ? 
PRD_002111 C33 C33 C 0 1 N N N -78.501 12.908 61.403 -5.355 2.776  -0.183 3A0 5 C37  polymer 1 1 45  ? ? ? 
PRD_002111 N5  N5  N 0 1 N N N -75.337 13.134 60.307 -5.575 -0.878 2.213  ALA 6 N    polymer 1 1 46  ? ? ? 
PRD_002111 C34 C34 C 0 1 N N S -74.436 12.176 59.682 -5.641 -2.236 1.632  ALA 6 CA   polymer 1 1 47  ? ? ? 
PRD_002111 C35 C35 C 0 1 N N N -73.854 12.690 58.361 -4.361 -2.475 0.879  ALA 6 C    polymer 1 1 48  ? ? ? 
PRD_002111 O7  O7  O 0 1 N N N -74.266 12.263 57.299 -3.423 -1.712 1.077  ALA 6 O    polymer 1 1 49  ? ? ? 
PRD_002111 C36 C36 C 0 1 N N N -75.168 10.869 59.419 -6.866 -2.340 0.727  ALA 6 CB   polymer 1 1 50  ? ? ? 
PRD_002111 N6  N6  N 0 1 N N N -73.023 13.743 58.426 -4.156 -3.480 0.008  PRO 7 N    polymer 1 1 51  ? ? ? 
PRD_002111 C37 C37 C 0 1 N N S -72.726 14.465 59.659 -2.889 -3.610 -0.734 PRO 7 CA   polymer 1 1 52  ? ? ? 
PRD_002111 C38 C38 C 0 1 N N N -73.659 15.649 59.833 -2.776 -2.452 -1.694 PRO 7 C    polymer 1 1 53  ? ? ? 
PRD_002111 O8  O8  O 0 1 N N N -74.259 15.887 60.841 -3.621 -2.303 -2.545 PRO 7 O    polymer 1 1 54  ? ? ? 
PRD_002111 C39 C39 C 0 1 N N N -71.282 14.920 59.445 -2.905 -4.933 -1.502 PRO 7 CB   polymer 1 1 55  ? ? ? 
PRD_002111 C40 C40 C 0 1 N N N -71.179 15.137 57.943 -4.270 -5.576 -1.219 PRO 7 CG   polymer 1 1 56  ? ? ? 
PRD_002111 C41 C41 C 0 1 N N N -72.249 14.268 57.290 -5.051 -4.562 -0.375 PRO 7 CD   polymer 1 1 57  ? ? ? 
PRD_002111 H1  H1  H 0 1 N N N -73.189 14.545 53.965 6.178  2.493  -0.902 39Y 1 H14  polymer 1 1 58  ? ? ? 
PRD_002111 H2  H2  H 0 1 N N N -73.818 17.429 53.349 7.835  -0.064 -1.062 39Y 1 H15  polymer 1 1 59  ? ? ? 
PRD_002111 H3  H3  H 0 1 N N N -71.273 15.731 53.196 9.285  1.919  -2.008 39Y 1 H16  polymer 1 1 60  ? ? ? 
PRD_002111 H4  H4  H 0 1 N N N -71.936 16.474 51.701 8.385  2.991  -0.908 39Y 1 H17  polymer 1 1 61  ? ? ? 
PRD_002111 H5  H5  H 0 1 N N N -71.743 18.703 52.768 9.228  1.630  1.029  39Y 1 H18  polymer 1 1 62  ? ? ? 
PRD_002111 H6  H6  H 0 1 N N N -70.397 18.939 54.836 11.099 0.056  0.615  39Y 1 H21  polymer 1 1 63  ? ? ? 
PRD_002111 H7  H7  H 0 1 N N N -71.913 18.015 55.111 9.620  -0.474 -0.222 39Y 1 H19  polymer 1 1 64  ? ? ? 
PRD_002111 H8  H8  H 0 1 N N N -70.343 17.151 54.992 10.927 0.313  -1.138 39Y 1 H20  polymer 1 1 65  ? ? ? 
PRD_002111 H9  H9  H 0 1 N N N -69.422 18.934 52.518 11.436 2.691  -0.790 39Y 1 H23  polymer 1 1 66  ? ? ? 
PRD_002111 H10 H10 H 0 1 N N N -69.150 17.196 52.879 10.388 3.709  0.226  39Y 1 H22  polymer 1 1 67  ? ? ? 
PRD_002111 H11 H11 H 0 1 N N N -68.803 17.689 50.524 12.538 3.232  1.365  39Y 1 H26  polymer 1 1 68  ? ? ? 
PRD_002111 H12 H12 H 0 1 N N N -70.205 16.591 50.756 11.174 2.504  2.246  39Y 1 H24  polymer 1 1 69  ? ? ? 
PRD_002111 H13 H13 H 0 1 N N N -70.476 18.329 50.395 12.222 1.486  1.230  39Y 1 H25  polymer 1 1 70  ? ? ? 
PRD_002111 H14 H14 H 0 1 N N N -74.939 13.549 55.006 3.815  1.865  -0.807 WFP 2 H    polymer 1 1 71  ? ? ? 
PRD_002111 H15 H15 H 0 1 N N N -77.557 14.867 55.109 3.135  -0.901 -1.452 WFP 2 HA   polymer 1 1 72  ? ? ? 
PRD_002111 H16 H16 H 0 1 N N N -76.634 12.126 56.084 2.489  0.346  1.257  WFP 2 HB2  polymer 1 1 73  ? ? ? 
PRD_002111 H17 H17 H 0 1 N N N -78.328 12.722 56.083 1.769  -1.161 0.641  WFP 2 HB3  polymer 1 1 74  ? ? ? 
PRD_002111 H18 H18 H 0 1 N N N -77.798 11.366 50.403 6.921  -3.257 2.321  WFP 2 HZ   polymer 1 1 75  ? ? ? 
PRD_002111 H19 H19 H 0 1 N N N -79.458 13.198 53.891 4.833  0.440  1.878  WFP 2 HD1  polymer 1 1 76  ? ? ? 
PRD_002111 H20 H20 H 0 1 N N N -75.611 11.313 54.080 3.104  -3.172 0.412  WFP 2 HD2  polymer 1 1 77  ? ? ? 
PRD_002111 H21 H21 H 0 1 N N N -76.402 16.595 56.444 0.460  -1.003 -1.136 THR 3 H    polymer 1 1 78  ? ? ? 
PRD_002111 H22 H22 H 0 1 N N N -76.294 15.836 59.336 -0.456 1.269  -2.721 THR 3 HA   polymer 1 1 79  ? ? ? 
PRD_002111 H23 H23 H 0 1 N N N -74.776 17.817 57.650 -2.652 -0.073 -2.657 THR 3 HB   polymer 1 1 80  ? ? ? 
PRD_002111 H24 H24 H 0 0 N N N -73.752 18.782 59.654 -0.108 -1.415 -3.684 THR 3 HG21 polymer 1 1 81  ? ? ? 
PRD_002111 H25 H25 H 0 0 N N N -75.507 19.134 59.506 -1.760 -1.751 -4.254 THR 3 HG22 polymer 1 1 82  ? ? ? 
PRD_002111 H26 H26 H 0 0 N N N -74.935 17.888 60.667 -1.030 -0.153 -4.536 THR 3 HG23 polymer 1 1 83  ? ? ? 
PRD_002111 H27 H27 H 0 1 N N N -76.637 16.617 61.252 -1.442 3.792  0.545  PRO 4 HA   polymer 1 1 84  ? ? ? 
PRD_002111 H28 H28 H 0 1 N N N -78.771 16.449 62.957 -3.990 4.880  -0.206 PRO 4 HB2  polymer 1 1 85  ? ? ? 
PRD_002111 H29 H29 H 0 1 N N N -77.828 17.968 62.789 -2.362 5.557  -0.448 PRO 4 HB3  polymer 1 1 86  ? ? ? 
PRD_002111 H30 H30 H 0 1 N N N -80.459 17.187 61.456 -4.110 4.227  -2.423 PRO 4 HG2  polymer 1 1 87  ? ? ? 
PRD_002111 H31 H31 H 0 1 N N N -80.031 18.715 62.297 -2.640 5.201  -2.685 PRO 4 HG3  polymer 1 1 88  ? ? ? 
PRD_002111 H32 H32 H 0 1 N N N -78.778 19.517 60.478 -1.338 3.327  -2.853 PRO 4 HD2  polymer 1 1 89  ? ? ? 
PRD_002111 H33 H33 H 0 1 N N N -79.927 18.478 59.569 -2.848 2.388  -2.921 PRO 4 HD3  polymer 1 1 90  ? ? ? 
PRD_002111 H34 H34 H 0 1 N N N -76.117 15.161 62.208 -4.370 1.480  2.835  3A0 5 HA   polymer 1 1 91  ? ? ? 
PRD_002111 H35 H35 H 0 1 N N N -75.949 13.740 64.230 -6.877 1.405  3.152  3A0 5 H41  polymer 1 1 92  ? ? ? 
PRD_002111 H36 H36 H 0 1 N N N -77.538 14.559 64.055 -6.210 3.043  3.032  3A0 5 H42  polymer 1 1 93  ? ? ? 
PRD_002111 H37 H37 H 0 1 N N N -76.896 11.679 63.292 -7.522 1.479  0.768  3A0 5 H7   polymer 1 1 94  ? ? ? 
PRD_002111 H38 H38 H 0 1 N N N -78.409 11.074 65.153 -8.430 3.923  2.351  3A0 5 H44  polymer 1 1 95  ? ? ? 
PRD_002111 H39 H39 H 0 1 N N N -76.972 11.989 65.723 -9.290 3.204  0.969  3A0 5 H43  polymer 1 1 96  ? ? ? 
PRD_002111 H40 H40 H 0 1 N N N -78.563 12.811 65.585 -9.112 2.285  2.482  3A0 5 H45  polymer 1 1 97  ? ? ? 
PRD_002111 H41 H41 H 0 1 N N N -79.270 11.479 62.809 -7.320 3.616  -0.484 3A0 5 H46  polymer 1 1 98  ? ? ? 
PRD_002111 H42 H42 H 0 1 N N N -79.531 13.196 63.265 -6.418 4.322  0.883  3A0 5 H47  polymer 1 1 99  ? ? ? 
PRD_002111 H43 H43 H 0 1 N N N -79.441 13.029 60.844 -4.848 3.484  -0.828 3A0 5 H48  polymer 1 1 100 ? ? ? 
PRD_002111 H44 H44 H 0 1 N N N -77.885 12.134 60.921 -5.602 1.884  -0.764 3A0 5 H49  polymer 1 1 101 ? ? ? 
PRD_002111 H45 H45 H 0 1 N N N -75.890 13.735 59.729 -5.755 -0.745 3.159  ALA 6 H    polymer 1 1 102 ? ? ? 
PRD_002111 H46 H46 H 0 1 N N N -73.600 11.970 60.366 -5.724 -2.963 2.447  ALA 6 HA   polymer 1 1 103 ? ? ? 
PRD_002111 H47 H47 H 0 1 N N N -74.480 10.152 58.947 -6.789 -1.604 -0.073 ALA 6 HB1  polymer 1 1 104 ? ? ? 
PRD_002111 H48 H48 H 0 1 N N N -75.533 10.455 60.371 -6.916 -3.341 0.298  ALA 6 HB2  polymer 1 1 105 ? ? ? 
PRD_002111 H49 H49 H 0 1 N N N -76.020 11.055 58.749 -7.766 -2.149 1.311  ALA 6 HB3  polymer 1 1 106 ? ? ? 
PRD_002111 H50 H50 H 0 1 N N N -72.787 13.800 60.533 -2.053 -3.593 -0.036 PRO 7 HA   polymer 1 1 107 ? ? ? 
PRD_002111 H51 H51 H 0 1 N N N -71.083 15.855 59.989 -2.794 -4.741 -2.571 PRO 7 HB2  polymer 1 1 108 ? ? ? 
PRD_002111 H52 H52 H 0 1 N N N -70.575 14.145 59.777 -2.101 -5.584 -1.161 PRO 7 HB3  polymer 1 1 109 ? ? ? 
PRD_002111 H53 H53 H 0 1 N N N -71.354 16.196 57.702 -4.793 -5.774 -2.154 PRO 7 HG2  polymer 1 1 110 ? ? ? 
PRD_002111 H54 H54 H 0 1 N N N -70.182 14.840 57.586 -4.141 -6.506 -0.663 PRO 7 HG3  polymer 1 1 111 ? ? ? 
PRD_002111 H55 H55 H 0 1 N N N -71.791 13.448 56.717 -5.439 -5.057 0.518  PRO 7 HD2  polymer 1 1 112 ? ? ? 
PRD_002111 H56 H56 H 0 1 N N N -72.888 14.868 56.625 -5.882 -4.175 -0.970 PRO 7 HD3  polymer 1 1 113 ? ? ? 
# 
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_002111 O1  C1  DOUB N N 1   
PRD_002111 C1  C2  SING N N 2   
PRD_002111 C2  C3  DOUB N E 3   
PRD_002111 C3  C4  SING N N 4   
PRD_002111 C4  C5  SING N N 5   
PRD_002111 C5  C6  SING N N 6   
PRD_002111 C5  C7  SING N N 7   
PRD_002111 C7  C8  SING N N 8   
PRD_002111 C2  H1  SING N N 9   
PRD_002111 C3  H2  SING N N 10  
PRD_002111 C4  H3  SING N N 11  
PRD_002111 C4  H4  SING N N 12  
PRD_002111 C5  H5  SING N N 13  
PRD_002111 C6  H6  SING N N 14  
PRD_002111 C6  H7  SING N N 15  
PRD_002111 C6  H8  SING N N 16  
PRD_002111 C7  H9  SING N N 17  
PRD_002111 C7  H10 SING N N 18  
PRD_002111 C8  H11 SING N N 19  
PRD_002111 C8  H12 SING N N 20  
PRD_002111 C8  H13 SING N N 21  
PRD_002111 C9  O2  DOUB N N 22  
PRD_002111 C9  C10 SING N N 23  
PRD_002111 N1  C10 SING N N 24  
PRD_002111 F1  C16 SING N N 25  
PRD_002111 F2  C17 SING N N 26  
PRD_002111 C10 C11 SING N N 27  
PRD_002111 C11 C12 SING N N 28  
PRD_002111 C12 C14 DOUB Y N 29  
PRD_002111 C12 C15 SING Y N 30  
PRD_002111 C13 C16 DOUB Y N 31  
PRD_002111 C13 C17 SING Y N 32  
PRD_002111 C14 C16 SING Y N 33  
PRD_002111 C15 C17 DOUB Y N 34  
PRD_002111 N1  H14 SING N N 35  
PRD_002111 C10 H15 SING N N 36  
PRD_002111 C11 H16 SING N N 37  
PRD_002111 C11 H17 SING N N 38  
PRD_002111 C13 H18 SING N N 39  
PRD_002111 C14 H19 SING N N 40  
PRD_002111 C15 H20 SING N N 41  
PRD_002111 N2  C18 SING N N 42  
PRD_002111 N2  H21 SING N N 43  
PRD_002111 C18 C19 SING N N 44  
PRD_002111 C18 C20 SING N N 45  
PRD_002111 C18 H22 SING N N 46  
PRD_002111 C19 O3  DOUB N N 47  
PRD_002111 C20 O4  SING N N 48  
PRD_002111 C20 C21 SING N N 49  
PRD_002111 C20 H23 SING N N 50  
PRD_002111 C21 H24 SING N N 51  
PRD_002111 C21 H25 SING N N 52  
PRD_002111 C21 H26 SING N N 53  
PRD_002111 N3  C22 SING N N 54  
PRD_002111 N3  C26 SING N N 55  
PRD_002111 C22 C23 SING N N 56  
PRD_002111 C22 C24 SING N N 57  
PRD_002111 C22 H27 SING N N 58  
PRD_002111 C23 O5  DOUB N N 59  
PRD_002111 C24 C25 SING N N 60  
PRD_002111 C24 H28 SING N N 61  
PRD_002111 C24 H29 SING N N 62  
PRD_002111 C25 C26 SING N N 63  
PRD_002111 C25 H30 SING N N 64  
PRD_002111 C25 H31 SING N N 65  
PRD_002111 C26 H32 SING N N 66  
PRD_002111 C26 H33 SING N N 67  
PRD_002111 N4  C27 SING N N 68  
PRD_002111 N4  C33 SING N N 69  
PRD_002111 O6  C28 DOUB N N 70  
PRD_002111 C27 C29 SING N N 71  
PRD_002111 C27 C28 SING N N 72  
PRD_002111 C29 C30 SING N N 73  
PRD_002111 C30 C32 SING N N 74  
PRD_002111 C30 C31 SING N N 75  
PRD_002111 C32 C33 SING N N 76  
PRD_002111 C27 H34 SING N N 77  
PRD_002111 C29 H35 SING N N 78  
PRD_002111 C29 H36 SING N N 79  
PRD_002111 C30 H37 SING N N 80  
PRD_002111 C31 H38 SING N N 81  
PRD_002111 C31 H39 SING N N 82  
PRD_002111 C31 H40 SING N N 83  
PRD_002111 C32 H41 SING N N 84  
PRD_002111 C32 H42 SING N N 85  
PRD_002111 C33 H43 SING N N 86  
PRD_002111 C33 H44 SING N N 87  
PRD_002111 N5  C34 SING N N 88  
PRD_002111 N5  H45 SING N N 89  
PRD_002111 C34 C35 SING N N 90  
PRD_002111 C34 C36 SING N N 91  
PRD_002111 C34 H46 SING N N 92  
PRD_002111 C35 O7  DOUB N N 93  
PRD_002111 C36 H47 SING N N 94  
PRD_002111 C36 H48 SING N N 95  
PRD_002111 C36 H49 SING N N 96  
PRD_002111 N6  C37 SING N N 97  
PRD_002111 N6  C41 SING N N 98  
PRD_002111 C37 C38 SING N N 99  
PRD_002111 C37 C39 SING N N 100 
PRD_002111 C37 H50 SING N N 101 
PRD_002111 C38 O8  DOUB N N 102 
PRD_002111 C39 C40 SING N N 103 
PRD_002111 C39 H51 SING N N 104 
PRD_002111 C39 H52 SING N N 105 
PRD_002111 C40 C41 SING N N 106 
PRD_002111 C40 H53 SING N N 107 
PRD_002111 C40 H54 SING N N 108 
PRD_002111 C41 H55 SING N N 109 
PRD_002111 C41 H56 SING N N 110 
PRD_002111 C1  N1  SING N N 111 
PRD_002111 C9  N2  SING N N 112 
PRD_002111 O4  C38 SING N N 113 
PRD_002111 C19 N3  SING N N 114 
PRD_002111 C23 N4  SING N N 115 
PRD_002111 C28 N5  SING N N 116 
PRD_002111 C35 N6  SING N N 117 
# 
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_002111 SMILES           ACDLabs              12.01 "Fc1cc(cc(F)c1)CC(NC(=O)/C=C/CC(C)CC)C(=O)NC2C(=O)N5C(C(=O)N4C(C(=O)NC(C(=O)N3C(C(=O)OC2C)CCC3)C)CC(C)CC4)CCC5"                                                                                                                                                                                                                             
PRD_002111 InChI            InChI                1.06  "InChI=1S/C41H56F2N6O8/c1-6-23(2)10-7-13-34(50)45-30(21-27-19-28(42)22-29(43)20-27)36(51)46-35-26(5)57-41(56)32-12-9-16-48(32)38(53)25(4)44-37(52)33-18-24(3)14-17-49(33)39(54)31-11-8-15-47(31)40(35)55/h7,13,19-20,22-26,30-33,35H,6,8-12,14-18,21H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/b13-7+/t23-,24-,25-,26+,30-,31-,32-,33-,35-/m0/s1" 
PRD_002111 InChIKey         InChI                1.06  SPOKWDHEEUSSPB-WIJQLKAGSA-N                                                                                                                                                                                                                                                                                                                 
PRD_002111 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]4C[C@@H](C)CCN4C(=O)[C@@H]5CCCN5C2=O"                                                                                                                                                                                         
PRD_002111 SMILES           CACTVS               3.385 "CC[CH](C)CC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2[CH](C)OC(=O)[CH]3CCCN3C(=O)[CH](C)NC(=O)[CH]4C[CH](C)CCN4C(=O)[CH]5CCCN5C2=O"                                                                                                                                                                                                          
PRD_002111 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)C/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2[C@H](OC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CCN4C(=O)[C@@H]5CCCN5C2=O)C)C)C"                                                                                                                                                                                          
PRD_002111 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)CC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2C(OC(=O)C3CCCN3C(=O)C(NC(=O)C4CC(CCN4C(=O)C5CCCN5C2=O)C)C)C"                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002111 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "3,5-difluoro-Nalpha-[(2E,5S)-5-methylhept-2-enoyl]-N-[(2S,6aS,12S,13R,15aS,21S,23aS)-2,13,21-trimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-L-phenylalaninamide" 
# 
