data_PRDCC_002111
# 
_chem_comp.id                                    PRD_002111 
_chem_comp.name                                  ADEP-2B5Me 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002111 C1  C1  C 0 1 N N N -76.853 14.921 57.160 1.641  -0.568 1.379  WFP 1 C    polymer     1 1 Y N Y 1   
PRD_002111 N1  N1  N 0 1 N N N -75.601 14.504 55.114 3.994  -0.882 0.874  WFP 1 N    polymer     1 1 Y Y N 2   
PRD_002111 O1  O1  O 0 1 N N N -76.701 14.131 58.087 1.671  -1.720 1.756  WFP 1 O    polymer     1 1 Y N Y 3   
PRD_002111 F1  F1  F 0 1 N N N -79.806 12.739 51.461 6.996  0.640  -2.800 WFP 1 F1   polymer     1 1 N N N 4   
PRD_002111 F2  F2  F 0 1 N N N -75.684 10.560 51.847 5.101  4.690  -1.233 WFP 1 F2   polymer     1 1 N N N 5   
PRD_002111 C2  C2  C 0 1 N N S -76.912 14.413 55.725 2.890  0.080  0.839  WFP 1 CA   polymer     1 1 Y N N 6   
PRD_002111 C3  C3  C 0 1 N N N -77.425 12.967 55.682 2.649  0.528  -0.604 WFP 1 CB   polymer     1 1 N N N 7   
PRD_002111 C4  C4  C 0 1 Y N N -77.564 12.455 54.272 3.853  1.284  -1.103 WFP 1 CG   polymer     1 1 N N N 8   
PRD_002111 C5  C5  C 0 1 Y N N -77.746 11.640 51.602 6.064  2.674  -2.020 WFP 1 CZ   polymer     1 1 N N N 9   
PRD_002111 C6  C6  C 0 1 Y N N -78.671 12.799 53.506 4.883  0.608  -1.729 WFP 1 CD1  polymer     1 1 N N N 10  
PRD_002111 C7  C7  C 0 1 Y N N -76.557 11.687 53.702 3.924  2.655  -0.940 WFP 1 CD2  polymer     1 1 N N N 11  
PRD_002111 C8  C8  C 0 1 Y N N -78.725 12.385 52.201 5.989  1.302  -2.188 WFP 1 CE1  polymer     1 1 N N N 12  
PRD_002111 C9  C9  C 0 1 Y N N -76.678 11.307 52.392 5.029  3.351  -1.398 WFP 1 CE2  polymer     1 1 N N N 13  
PRD_002111 N2  N2  N 0 1 N N N -76.947 16.245 57.327 0.491  0.131  1.438  THR 2 N    polymer     1 1 Y Y N 14  
PRD_002111 C10 C10 C 0 1 N N S -76.685 16.877 58.608 -0.726 -0.502 1.958  THR 2 CA   polymer     1 1 Y N N 15  
PRD_002111 C11 C11 C 0 1 N N N -77.837 17.837 58.928 -1.402 -1.255 0.845  THR 2 C    polymer     1 1 Y N Y 16  
PRD_002111 O2  O2  O 0 1 N N N -78.244 18.636 58.085 -1.459 -0.753 -0.260 THR 2 O    polymer     1 1 Y N Y 17  
PRD_002111 C12 C12 C 0 1 N N R -75.281 17.493 58.620 -1.645 0.579  2.526  THR 2 CB   polymer     1 1 N N N 18  
PRD_002111 O3  O3  O 0 1 N N N -74.189 16.516 58.659 -1.760 1.672  1.577  THR 2 OG1  polymer     1 1 N N N 19  
PRD_002111 C13 C13 C 0 1 N N N -75.082 18.516 59.713 -1.032 1.113  3.826  THR 2 CG2  polymer     1 1 N N N 20  
PRD_002111 N3  N3  N 0 1 N N N -78.417 17.747 60.142 -1.941 -2.470 1.050  PRO 3 N    polymer     1 1 Y Y N 21  
PRD_002111 C14 C14 C 0 1 N N S -78.031 16.756 61.158 -2.322 -3.421 0.005  PRO 3 CA   polymer     1 1 Y N N 22  
PRD_002111 C15 C15 C 0 1 N N N -78.446 15.337 60.744 -3.195 -2.799 -1.032 PRO 3 C    polymer     1 1 Y N Y 23  
PRD_002111 O4  O4  O 0 1 N N N -79.220 15.193 59.817 -2.677 -2.607 -2.123 PRO 3 O    polymer     1 1 Y N Y 24  
PRD_002111 C16 C16 C 0 1 N N N -78.800 17.210 62.404 -2.938 -4.654 0.661  PRO 3 CB   polymer     1 1 N N N 25  
PRD_002111 C17 C17 C 0 1 N N N -80.006 17.927 61.853 -3.028 -4.341 2.162  PRO 3 CG   polymer     1 1 N N N 26  
PRD_002111 C18 C18 C 0 1 N N N -79.490 18.634 60.622 -2.228 -3.049 2.366  PRO 3 CD   polymer     1 1 N N N 27  
PRD_002111 N4  N4  N 0 1 N N N -77.946 14.276 61.409 -4.472 -2.423 -0.917 3A0 4 N    polymer     1 1 Y Y N 28  
PRD_002111 O5  O5  O 0 1 N N N -74.870 12.739 62.433 -5.240 -0.047 -0.229 3A0 4 O    polymer     1 1 Y N Y 29  
PRD_002111 C19 C19 C 0 1 N N S -76.704 14.251 62.192 -5.059 -1.594 -1.985 3A0 4 CA   polymer     1 1 Y N N 30  
PRD_002111 C20 C20 C 0 1 N N N -75.596 13.344 61.650 -5.295 -0.212 -1.429 3A0 4 C    polymer     1 1 Y N Y 31  
PRD_002111 C21 C21 C 0 1 N N N -77.030 13.881 63.637 -6.363 -2.209 -2.469 3A0 4 C33  polymer     1 1 N N N 32  
PRD_002111 C22 C22 C 0 1 N N S -77.695 12.513 63.690 -7.294 -2.526 -1.299 3A0 4 C34  polymer     1 1 N N N 33  
PRD_002111 C23 C23 C 0 1 N N N -77.991 12.094 65.124 -8.567 -3.192 -1.831 3A0 4 C35  polymer     1 1 N N N 34  
PRD_002111 C24 C24 C 0 1 N N N -78.946 12.540 62.834 -6.598 -3.472 -0.324 3A0 4 C36  polymer     1 1 N N N 35  
PRD_002111 C25 C25 C 0 1 N N N -78.657 12.992 61.405 -5.326 -2.801 0.211  3A0 4 C37  polymer     1 1 N N N 36  
PRD_002111 N5  N5  N 0 1 N N N -75.474 13.242 60.320 -5.538 0.823  -2.267 ALA 5 N    polymer     1 1 Y Y N 37  
PRD_002111 C26 C26 C 0 1 N N S -74.508 12.335 59.719 -5.623 2.182  -1.696 ALA 5 CA   polymer     1 1 Y N N 38  
PRD_002111 C27 C27 C 0 1 N N N -74.014 12.829 58.353 -4.386 2.429  -0.883 ALA 5 C    polymer     1 1 Y N Y 39  
PRD_002111 O6  O6  O 0 1 N N N -73.918 12.044 57.429 -3.454 1.644  -0.998 ALA 5 O    polymer     1 1 Y N Y 40  
PRD_002111 C28 C28 C 0 1 N N N -75.123 10.954 59.546 -6.890 2.293  -0.849 ALA 5 CB   polymer     1 1 N N N 41  
PRD_002111 N6  N6  N 0 1 N N N -73.254 13.934 58.415 -4.199 3.461  -0.041 PRO 6 N    polymer     1 1 Y Y N 42  
PRD_002111 C29 C29 C 0 1 N N S -73.002 14.689 59.640 -2.945 3.646  0.706  PRO 6 CA   polymer     1 1 Y N N 43  
PRD_002111 C30 C30 C 0 1 N N N -73.973 15.850 59.811 -2.796 2.518  1.697  PRO 6 C    polymer     1 1 Y N Y 44  
PRD_002111 O7  O7  O 0 1 N N N -74.497 16.114 60.854 -3.609 2.375  2.579  PRO 6 O    polymer     1 1 Y N Y 45  
PRD_002111 C31 C31 C 0 1 N N N -71.565 15.176 59.447 -3.000 4.993  1.427  PRO 6 CB   polymer     1 1 N N N 46  
PRD_002111 C32 C32 C 0 1 N N N -71.424 15.346 57.940 -4.407 5.555  1.191  PRO 6 CG   polymer     1 1 N N N 47  
PRD_002111 C33 C33 C 0 1 N N N -72.490 14.477 57.282 -5.128 4.531  0.301  PRO 6 CD   polymer     1 1 N N N 48  
PRD_002111 O8  O8  O 0 1 N N N -75.897 16.622 54.395 5.500  0.749  0.958  39Y 7 O    non-polymer 2 2 N N N 49  
PRD_002111 C34 C34 C 0 1 N N N -75.179 15.618 54.497 5.267  -0.444 0.933  39Y 7 C8   non-polymer 2 2 N N N 50  
PRD_002111 C35 C35 C 0 1 N N N -73.811 15.546 53.948 6.376  -1.411 0.968  39Y 7 C9   non-polymer 2 2 N N N 51  
PRD_002111 C36 C36 C 0 1 N N N -73.278 16.568 53.326 7.633  -0.979 1.027  39Y 7 C10  non-polymer 2 2 N N N 52  
PRD_002111 C37 C37 C 0 1 N N N -71.901 16.578 52.751 8.769  -1.969 1.063  39Y 7 C11  non-polymer 2 2 N N N 53  
PRD_002111 C38 C38 C 0 1 N N S -71.122 17.835 53.101 9.746  -1.665 -0.075 39Y 7 C12  non-polymer 2 2 N N N 54  
PRD_002111 C39 C39 C 0 1 N N N -70.948 17.928 54.613 10.392 -0.299 0.159  39Y 7 C13  non-polymer 2 2 N N N 55  
PRD_002111 C40 C40 C 0 1 N N N -69.822 17.845 52.406 10.831 -2.743 -0.116 39Y 7 C14  non-polymer 2 2 N N N 56  
PRD_002111 C41 C41 C 0 1 N N N -69.826 17.690 50.904 11.735 -2.510 -1.328 39Y 7 C15  non-polymer 2 2 N N N 57  
PRD_002111 H1  H1  H 0 1 N N N -74.992 13.712 55.154 3.809  -1.834 0.854  WFP 1 H    polymer     1 1 Y Y N 58  
PRD_002111 H2  H2  H 0 1 N N N -77.618 15.044 55.165 3.143  0.946  1.451  WFP 1 HA   polymer     1 1 Y N N 59  
PRD_002111 H3  H3  H 0 1 N N N -76.717 12.323 56.225 2.483  -0.347 -1.233 WFP 1 HB2  polymer     1 1 N N N 60  
PRD_002111 H4  H4  H 0 1 N N N -78.409 12.925 56.173 1.772  1.174  -0.642 WFP 1 HB3  polymer     1 1 N N N 61  
PRD_002111 H5  H5  H 0 1 N N N -77.812 11.333 50.569 6.927  3.216  -2.378 WFP 1 HZ   polymer     1 1 N N N 62  
PRD_002111 H6  H6  H 0 1 N N N -79.474 13.382 53.932 4.824  -0.463 -1.860 WFP 1 HD1  polymer     1 1 N N N 63  
PRD_002111 H7  H7  H 0 1 N N N -75.694 11.395 54.282 3.116  3.183  -0.455 WFP 1 HD2  polymer     1 1 N N N 64  
PRD_002111 H8  H8  H 0 1 N N N -77.205 16.816 56.548 0.467  1.053  1.137  THR 2 H    polymer     1 1 Y Y N 65  
PRD_002111 H9  H9  H 0 1 N N N -76.697 16.094 59.380 -0.451 -1.198 2.751  THR 2 HA   polymer     1 1 Y N N 66  
PRD_002111 H10 H10 H 0 1 N N N -75.183 18.038 57.669 -2.622 0.158  2.729  THR 2 HB   polymer     1 1 N N N 67  
PRD_002111 H11 H11 H 0 0 N N N -74.058 18.914 59.662 -0.049 1.535  3.618  THR 2 HG21 polymer     1 1 N N N 68  
PRD_002111 H12 H12 H 0 0 N N N -75.801 19.338 59.581 -1.678 1.886  4.242  THR 2 HG22 polymer     1 1 N N N 69  
PRD_002111 H13 H13 H 0 0 N N N -75.242 18.042 60.692 -0.933 0.298  4.543  THR 2 HG23 polymer     1 1 N N N 70  
PRD_002111 H14 H14 H 0 1 N N N -76.948 16.791 61.350 -1.385 -3.749 -0.495 PRO 3 HA   polymer     1 1 Y N N 71  
PRD_002111 H15 H15 H 0 1 N N N -79.104 16.345 63.011 -3.918 -4.871 0.254  PRO 3 HB2  polymer     1 1 N N N 72  
PRD_002111 H16 H16 H 0 1 N N N -78.187 17.890 63.015 -2.288 -5.523 0.509  PRO 3 HB3  polymer     1 1 N N N 73  
PRD_002111 H17 H17 H 0 1 N N N -80.798 17.211 61.588 -4.063 -4.191 2.461  PRO 3 HG2  polymer     1 1 N N N 74  
PRD_002111 H18 H18 H 0 1 N N N -80.396 18.651 62.583 -2.586 -5.149 2.741  PRO 3 HG3  polymer     1 1 N N N 75  
PRD_002111 H19 H19 H 0 1 N N N -79.094 19.628 60.876 -1.291 -3.276 2.869  PRO 3 HD2  polymer     1 1 N N N 76  
PRD_002111 H20 H20 H 0 1 N N N -80.283 18.737 59.866 -2.805 -2.340 2.961  PRO 3 HD3  polymer     1 1 N N N 77  
PRD_002111 H21 H21 H 0 1 N N N -76.300 15.274 62.207 -4.356 -1.535 -2.815 3A0 4 HA   polymer     1 1 Y N N 78  
PRD_002111 H22 H22 H 0 1 N N N -76.101 13.857 64.225 -6.862 -1.509 -3.143 3A0 4 H41  polymer     1 1 N N N 79  
PRD_002111 H23 H23 H 0 1 N N N -77.712 14.633 64.060 -6.148 -3.127 -3.019 3A0 4 H42  polymer     1 1 N N N 80  
PRD_002111 H24 H24 H 0 1 N N N -77.000 11.779 63.257 -7.558 -1.602 -0.781 3A0 4 H7   polymer     1 1 N N N 81  
PRD_002111 H25 H25 H 0 1 N N N -78.470 11.104 65.126 -8.304 -4.115 -2.348 3A0 4 H44  polymer     1 1 N N N 82  
PRD_002111 H26 H26 H 0 1 N N N -77.051 12.048 65.694 -9.233 -3.419 -0.998 3A0 4 H43  polymer     1 1 N N N 83  
PRD_002111 H27 H27 H 0 1 N N N -78.666 12.828 65.589 -9.068 -2.517 -2.524 3A0 4 H45  polymer     1 1 N N N 84  
PRD_002111 H28 H28 H 0 1 N N N -79.377 11.529 62.805 -7.267 -3.702 0.503  3A0 4 H46  polymer     1 1 N N N 85  
PRD_002111 H29 H29 H 0 1 N N N -79.669 13.235 63.286 -6.330 -4.393 -0.841 3A0 4 H47  polymer     1 1 N N N 86  
PRD_002111 H30 H30 H 0 1 N N N -79.607 13.105 60.861 -4.809 -3.479 0.879  3A0 4 H48  polymer     1 1 N N N 87  
PRD_002111 H31 H31 H 0 1 N N N -78.036 12.235 60.904 -5.614 -1.906 0.766  3A0 4 H49  polymer     1 1 N N N 88  
PRD_002111 H32 H32 H 0 1 N N N -76.057 13.799 59.729 -5.658 0.684  -3.218 ALA 5 H    polymer     1 1 Y Y N 89  
PRD_002111 H33 H33 H 0 1 N N N -73.637 12.243 60.385 -5.677 2.908  -2.512 ALA 5 HA   polymer     1 1 Y N N 90  
PRD_002111 H34 H34 H 0 1 N N N -74.384 10.277 59.091 -6.854 1.559  -0.044 ALA 5 HB1  polymer     1 1 N N N 91  
PRD_002111 H35 H35 H 0 1 N N N -75.424 10.561 60.528 -6.957 3.294  -0.425 ALA 5 HB2  polymer     1 1 N N N 92  
PRD_002111 H36 H36 H 0 1 N N N -76.006 11.025 58.893 -7.762 2.104  -1.475 ALA 5 HB3  polymer     1 1 N N N 93  
PRD_002111 H37 H37 H 0 1 N N N -73.054 14.029 60.519 -2.106 3.639  0.009  PRO 6 HA   polymer     1 1 Y N N 94  
PRD_002111 H38 H38 H 0 1 N N N -71.406 16.134 59.964 -2.824 4.856  2.498  PRO 6 HB2  polymer     1 1 N N N 95  
PRD_002111 H39 H39 H 0 1 N N N -70.848 14.432 59.824 -2.253 5.674  1.018  PRO 6 HB3  polymer     1 1 N N N 96  
PRD_002111 H40 H40 H 0 1 N N N -71.576 16.400 57.665 -4.935 5.652  2.144  PRO 6 HG2  polymer     1 1 N N N 97  
PRD_002111 H41 H41 H 0 1 N N N -70.423 15.023 57.617 -4.355 6.524  0.695  PRO 6 HG3  polymer     1 1 N N N 98  
PRD_002111 H42 H42 H 0 1 N N N -72.029 13.667 56.697 -5.496 5.022  -0.602 PRO 6 HD2  polymer     1 1 N N N 99  
PRD_002111 H43 H43 H 0 1 N N N -73.137 15.080 56.627 -5.972 4.124  0.864  PRO 6 HD3  polymer     1 1 N N N 100 
PRD_002111 H44 H44 H 0 1 N N N -73.240 14.636 54.061 6.170  -2.470 0.947  39Y 7 H14  non-polymer 2 2 N N N 101 
PRD_002111 H45 H45 H 0 1 N N N -73.874 17.462 53.222 7.839  0.081  1.049  39Y 7 H15  non-polymer 2 2 N N N 102 
PRD_002111 H46 H46 H 0 1 N N N -71.353 15.706 53.138 9.288  -1.891 2.018  39Y 7 H16  non-polymer 2 2 N N N 103 
PRD_002111 H47 H47 H 0 1 N N N -71.978 16.506 51.656 8.375  -2.978 0.944  39Y 7 H17  non-polymer 2 2 N N N 104 
PRD_002111 H48 H48 H 0 1 N N N -71.707 18.705 52.770 9.208  -1.655 -1.023 39Y 7 H18  non-polymer 2 2 N N N 105 
PRD_002111 H49 H49 H 0 1 N N N -70.384 18.839 54.862 11.088 -0.083 -0.651 39Y 7 H21  non-polymer 2 2 N N N 106 
PRD_002111 H50 H50 H 0 1 N N N -71.937 17.966 55.094 9.619  0.469  0.188  39Y 7 H19  non-polymer 2 2 N N N 107 
PRD_002111 H51 H51 H 0 1 N N N -70.398 17.046 54.974 10.930 -0.309 1.107  39Y 7 H20  non-polymer 2 2 N N N 108 
PRD_002111 H52 H52 H 0 1 N N N -69.334 18.804 52.636 11.426 -2.694 0.796  39Y 7 H23  non-polymer 2 2 N N N 109 
PRD_002111 H53 H53 H 0 1 N N N -69.222 17.021 52.819 10.365 -3.725 -0.193 39Y 7 H22  non-polymer 2 2 N N N 110 
PRD_002111 H54 H54 H 0 1 N N N -68.792 17.716 50.529 11.140 -2.559 -2.240 39Y 7 H26  non-polymer 2 2 N N N 111 
PRD_002111 H55 H55 H 0 1 N N N -70.289 16.729 50.636 12.201 -1.528 -1.250 39Y 7 H24  non-polymer 2 2 N N N 112 
PRD_002111 H56 H56 H 0 1 N N N -70.401 18.512 50.452 12.509 -3.278 -1.357 39Y 7 H25  non-polymer 2 2 N N N 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 C1  O1  DOUB N N 1   
PRD_002111 C1  C2  SING N N 2   
PRD_002111 N1  C2  SING N N 3   
PRD_002111 F1  C8  SING N N 4   
PRD_002111 F2  C9  SING N N 5   
PRD_002111 C2  C3  SING N N 6   
PRD_002111 C3  C4  SING N N 7   
PRD_002111 C4  C6  DOUB Y N 8   
PRD_002111 C4  C7  SING Y N 9   
PRD_002111 C5  C8  DOUB Y N 10  
PRD_002111 C5  C9  SING Y N 11  
PRD_002111 C6  C8  SING Y N 12  
PRD_002111 C7  C9  DOUB Y N 13  
PRD_002111 N1  H1  SING N N 14  
PRD_002111 C2  H2  SING N N 15  
PRD_002111 C3  H3  SING N N 16  
PRD_002111 C3  H4  SING N N 17  
PRD_002111 C5  H5  SING N N 18  
PRD_002111 C6  H6  SING N N 19  
PRD_002111 C7  H7  SING N N 20  
PRD_002111 N2  C10 SING N N 21  
PRD_002111 N2  H8  SING N N 22  
PRD_002111 C10 C11 SING N N 23  
PRD_002111 C10 C12 SING N N 24  
PRD_002111 C10 H9  SING N N 25  
PRD_002111 C11 O2  DOUB N N 26  
PRD_002111 C12 O3  SING N N 27  
PRD_002111 C12 C13 SING N N 28  
PRD_002111 C12 H10 SING N N 29  
PRD_002111 C13 H11 SING N N 30  
PRD_002111 C13 H12 SING N N 31  
PRD_002111 C13 H13 SING N N 32  
PRD_002111 N3  C14 SING N N 33  
PRD_002111 N3  C18 SING N N 34  
PRD_002111 C14 C15 SING N N 35  
PRD_002111 C14 C16 SING N N 36  
PRD_002111 C14 H14 SING N N 37  
PRD_002111 C15 O4  DOUB N N 38  
PRD_002111 C16 C17 SING N N 39  
PRD_002111 C16 H15 SING N N 40  
PRD_002111 C16 H16 SING N N 41  
PRD_002111 C17 C18 SING N N 42  
PRD_002111 C17 H17 SING N N 43  
PRD_002111 C17 H18 SING N N 44  
PRD_002111 C18 H19 SING N N 45  
PRD_002111 C18 H20 SING N N 46  
PRD_002111 N4  C19 SING N N 47  
PRD_002111 N4  C25 SING N N 48  
PRD_002111 O5  C20 DOUB N N 49  
PRD_002111 C19 C21 SING N N 50  
PRD_002111 C19 C20 SING N N 51  
PRD_002111 C21 C22 SING N N 52  
PRD_002111 C22 C24 SING N N 53  
PRD_002111 C22 C23 SING N N 54  
PRD_002111 C24 C25 SING N N 55  
PRD_002111 C19 H21 SING N N 56  
PRD_002111 C21 H22 SING N N 57  
PRD_002111 C21 H23 SING N N 58  
PRD_002111 C22 H24 SING N N 59  
PRD_002111 C23 H25 SING N N 60  
PRD_002111 C23 H26 SING N N 61  
PRD_002111 C23 H27 SING N N 62  
PRD_002111 C24 H28 SING N N 63  
PRD_002111 C24 H29 SING N N 64  
PRD_002111 C25 H30 SING N N 65  
PRD_002111 C25 H31 SING N N 66  
PRD_002111 N5  C26 SING N N 67  
PRD_002111 N5  H32 SING N N 68  
PRD_002111 C26 C27 SING N N 69  
PRD_002111 C26 C28 SING N N 70  
PRD_002111 C26 H33 SING N N 71  
PRD_002111 C27 O6  DOUB N N 72  
PRD_002111 C28 H34 SING N N 73  
PRD_002111 C28 H35 SING N N 74  
PRD_002111 C28 H36 SING N N 75  
PRD_002111 N6  C29 SING N N 76  
PRD_002111 N6  C33 SING N N 77  
PRD_002111 C29 C30 SING N N 78  
PRD_002111 C29 C31 SING N N 79  
PRD_002111 C29 H37 SING N N 80  
PRD_002111 C30 O7  DOUB N N 81  
PRD_002111 C31 C32 SING N N 82  
PRD_002111 C31 H38 SING N N 83  
PRD_002111 C31 H39 SING N N 84  
PRD_002111 C32 C33 SING N N 85  
PRD_002111 C32 H40 SING N N 86  
PRD_002111 C32 H41 SING N N 87  
PRD_002111 C33 H42 SING N N 88  
PRD_002111 C33 H43 SING N N 89  
PRD_002111 O8  C34 DOUB N N 90  
PRD_002111 C34 C35 SING N N 91  
PRD_002111 C35 C36 DOUB N E 92  
PRD_002111 C36 C37 SING N N 93  
PRD_002111 C37 C38 SING N N 94  
PRD_002111 C38 C39 SING N N 95  
PRD_002111 C38 C40 SING N N 96  
PRD_002111 C40 C41 SING N N 97  
PRD_002111 C35 H44 SING N N 98  
PRD_002111 C36 H45 SING N N 99  
PRD_002111 C37 H46 SING N N 100 
PRD_002111 C37 H47 SING N N 101 
PRD_002111 C38 H48 SING N N 102 
PRD_002111 C39 H49 SING N N 103 
PRD_002111 C39 H50 SING N N 104 
PRD_002111 C39 H51 SING N N 105 
PRD_002111 C40 H52 SING N N 106 
PRD_002111 C40 H53 SING N N 107 
PRD_002111 C41 H54 SING N N 108 
PRD_002111 C41 H55 SING N N 109 
PRD_002111 C41 H56 SING N N 110 
PRD_002111 C1  N2  SING N N 111 
PRD_002111 C11 N3  SING N N 112 
PRD_002111 O3  C30 SING N N 113 
PRD_002111 C15 N4  SING N N 114 
PRD_002111 C20 N5  SING N N 115 
PRD_002111 C27 N6  SING N N 116 
PRD_002111 N1  C34 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              14.52   "CC(CC)C\C=C\C(=O)NC(Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N2CCCC2C(=O)N2CCC(C)CC2C(=O)NC(C)C(=O)N2CCCC2C(=O)OC1C"                                           
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" 3.1.0.0 "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" 3.1.0.0 "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"                                             
# 
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_002111 "SYSTEMATIC NAME" ACDLabs              14.52   "3,5-difluoro-Nalpha-[(2E,5S)-5-methylhept-2-enoyl]-N-[(2S,5R,6aS,10R,12S,13R,15aS,19R,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"                                 
PRD_002111 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E},5~{S})-~{N}-[(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-oxidanylidene-1-[[(3~{S},9~{S},10~{R},13~{S},19~{S},22~{S},24~{S})-10,19,24-trimethyl-2,8,12,18,21-pentakis(oxidanylidene)-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.0^{3,7}.0^{13,17}]hexacosan-9-yl]amino]propan-2-yl]-5-methyl-hept-2-enamide" 
# 
