data_PB0
# 
_chem_comp.id                                    PB0 
_chem_comp.name                                  "(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H50 F2 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-21 
_chem_comp.pdbx_modified_date                    2011-08-26 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        656.803 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PB0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3R2F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PB0 C1   C1   C 0 1 Y N N 35.836 21.070 65.831 -1.721 7.029  -1.011 C1   PB0 1  
PB0 C2   C2   C 0 1 Y N N 35.277 21.781 66.895 -1.272 6.448  -2.182 C2   PB0 2  
PB0 C3   C3   C 0 1 Y N N 36.769 20.056 66.070 -2.394 6.268  -0.075 C3   PB0 3  
PB0 C4   C4   C 0 1 Y N N 35.665 21.468 68.199 -1.497 5.104  -2.417 C4   PB0 4  
PB0 C5   C5   C 0 1 Y N N 37.160 19.745 67.374 -2.619 4.924  -0.309 C5   PB0 5  
PB0 C6   C6   C 0 1 Y N N 33.840 15.314 73.981 0.178  -2.847 -2.683 C6   PB0 6  
PB0 C7   C7   C 0 1 Y N N 35.721 15.218 75.459 1.247  -3.827 -0.778 C7   PB0 7  
PB0 C8   C8   C 0 1 Y N N 35.516 13.588 73.701 -0.868 -4.671 -1.530 C8   PB0 8  
PB0 C9   C9   C 0 1 Y N N 36.602 20.459 68.434 -2.170 4.342  -1.480 C9   PB0 9  
PB0 C10  C10  C 0 1 Y N N 34.533 15.834 75.066 1.236  -2.891 -1.795 C10  PB0 10 
PB0 C11  C11  C 0 1 Y N N 34.328 14.206 73.309 -0.875 -3.737 -2.552 C11  PB0 11 
PB0 C12  C12  C 0 1 Y N N 36.223 14.101 74.788 0.198  -4.722 -0.649 C12  PB0 12 
PB0 C13  C13  C 0 1 N N N 38.472 18.579 72.458 -2.805 0.271  0.647  C13  PB0 13 
PB0 C14  C14  C 0 1 N N N 40.798 17.869 70.658 -3.253 -1.727 2.840  C14  PB0 14 
PB0 C15  C15  C 0 1 N N N 34.825 18.958 72.772 -0.292 -0.222 -1.012 C15  PB0 15 
PB0 C16  C16  C 0 1 N N N 38.413 16.260 71.970 -4.960 -0.391 -0.214 C16  PB0 16 
PB0 C17  C17  C 0 1 N N N 31.562 20.240 74.237 5.749  0.542  -0.579 C17  PB0 17 
PB0 C18  C18  C 0 1 N N N 37.015 16.852 72.194 -3.846 -0.513 -1.275 C18  PB0 18 
PB0 C19  C19  C 0 1 N N N 31.421 22.473 75.088 5.657  -0.700 1.532  C19  PB0 19 
PB0 C20  C20  C 0 1 N N R 30.571 21.400 74.414 6.627  0.037  0.589  C20  PB0 20 
PB0 C21  C21  C 0 1 N N R 32.808 20.633 75.048 4.518  -0.396 -0.518 C21  PB0 21 
PB0 C22  C22  C 0 1 N N R 39.295 17.321 72.622 -4.142 -0.279 1.093  C22  PB0 22 
PB0 C23  C23  C 0 1 N N N 42.190 17.873 70.078 -2.985 -3.095 3.411  C23  PB0 23 
PB0 C24  C24  C 0 1 N N N 26.910 20.454 76.646 10.412 1.754  3.173  C24  PB0 24 
PB0 C25  C25  C 0 1 N N N 40.303 16.053 76.185 -6.657 0.920  3.745  C25  PB0 25 
PB0 C26  C26  C 0 1 N N N 40.963 14.938 74.137 -7.116 -0.133 1.526  C26  PB0 26 
PB0 C27  C27  C 0 1 N N N 37.015 20.138 69.845 -2.416 2.878  -1.736 C27  PB0 27 
PB0 C28  C28  C 0 1 N N N 34.028 17.047 75.815 2.378  -1.919 -1.936 C28  PB0 28 
PB0 C29  C29  C 0 1 N N N 39.385 16.949 74.109 -4.819 0.687  2.068  C29  PB0 29 
PB0 C30  C30  C 0 1 N N N 27.673 19.516 75.720 9.056  2.081  2.545  C30  PB0 30 
PB0 C31  C31  C 0 1 N N N 35.808 19.560 70.569 -1.247 2.060  -1.184 C31  PB0 31 
PB0 C32  C32  C 0 1 N N N 28.431 20.349 74.676 8.501  0.835  1.852  C32  PB0 32 
PB0 C33  C33  C 0 1 N N S 36.104 19.286 72.038 -1.497 0.573  -1.444 C33  PB0 33 
PB0 C34  C34  C 0 1 N N R 33.466 19.457 75.788 3.299  0.270  -1.159 C34  PB0 34 
PB0 C35  C35  C 0 1 N N N 40.639 16.306 74.710 -6.080 0.034  2.639  C35  PB0 35 
PB0 C36  C36  C 0 1 N N S 33.745 18.249 74.896 2.101  -0.679 -1.084 C36  PB0 36 
PB0 N37  N37  N 0 1 N N N 32.285 21.666 76.001 4.306  -0.586 0.940  N37  PB0 37 
PB0 N38  N38  N 0 1 N N N 37.180 18.302 72.225 -2.670 0.134  -0.683 N38  PB0 38 
PB0 N39  N39  N 0 1 N N N 40.582 17.398 71.912 -3.974 -1.597 1.709  N39  PB0 39 
PB0 N40  N40  N 0 1 N N N 34.908 18.579 74.065 0.906  0.003  -1.588 N40  PB0 40 
PB0 O41  O41  O 0 1 N N N 38.949 19.694 72.545 -1.977 0.767  1.382  O41  PB0 41 
PB0 O42  O42  O 0 1 N N N 39.933 18.309 69.926 -2.818 -0.741 3.398  O42  PB0 42 
PB0 O43  O43  O 0 1 N N N 33.731 19.058 72.221 -0.400 -1.064 -0.146 O43  PB0 43 
PB0 O44  O44  O 0 1 N N N 32.648 19.037 76.886 3.583  0.571  -2.526 O44  PB0 44 
PB0 O45  O45  O 0 1 N N N 29.496 21.070 75.308 7.234  1.139  1.266  O45  PB0 45 
PB0 F46  F46  F 0 1 N N N 33.637 13.731 72.270 -1.910 -3.693 -3.420 F46  PB0 46 
PB0 F47  F47  F 0 1 N N N 37.377 13.536 75.204 0.215  -5.644 0.339  F47  PB0 47 
PB0 H1   H1   H 0 1 N N N 35.546 21.305 64.817 -1.541 8.078  -0.826 H1   PB0 48 
PB0 H2   H2   H 0 1 N N N 34.554 22.562 66.712 -0.746 7.043  -2.914 H2   PB0 49 
PB0 H3   H3   H 0 1 N N N 37.190 19.509 65.239 -2.744 6.722  0.840  H3   PB0 50 
PB0 H4   H4   H 0 1 N N N 35.238 22.009 69.031 -1.147 4.649  -3.332 H4   PB0 51 
PB0 H5   H5   H 0 1 N N N 37.883 18.964 67.559 -3.145 4.329  0.423  H5   PB0 52 
PB0 H6   H6   H 0 1 N N N 32.918 15.775 73.660 0.170  -2.115 -3.478 H6   PB0 53 
PB0 H7   H7   H 0 1 N N N 36.266 15.615 76.303 2.074  -3.861 -0.085 H7   PB0 54 
PB0 H8   H8   H 0 1 N N N 35.883 12.723 73.169 -1.686 -5.368 -1.429 H8   PB0 55 
PB0 H16  H16  H 0 1 N N N 38.529 15.273 72.442 -5.559 0.505  -0.377 H16  PB0 56 
PB0 H16A H16A H 0 0 N N N 38.643 16.125 70.903 -5.589 -1.282 -0.204 H16A PB0 57 
PB0 H17  H17  H 0 1 N N N 31.133 19.299 74.612 5.452  1.579  -0.418 H17  PB0 58 
PB0 H17A H17A H 0 0 N N N 31.815 20.101 73.175 6.271  0.433  -1.529 H17A PB0 59 
PB0 H18  H18  H 0 1 N N N 36.338 16.559 71.378 -3.635 -1.562 -1.482 H18  PB0 60 
PB0 H18A H18A H 0 0 N N N 36.592 16.492 73.144 -4.139 0.001  -2.190 H18A PB0 61 
PB0 H19  H19  H 0 1 N N N 32.014 23.045 74.360 5.941  -1.749 1.610  H19  PB0 62 
PB0 H19A H19A H 0 0 N N N 30.805 23.199 75.639 5.670  -0.237 2.518  H19A PB0 63 
PB0 H20  H20  H 0 1 N N N 30.112 21.685 73.456 7.390  -0.648 0.220  H20  PB0 64 
PB0 H21  H21  H 0 1 N N N 33.615 20.999 74.397 4.735  -1.347 -1.005 H21  PB0 65 
PB0 H23  H23  H 0 1 N N N 42.163 18.290 69.060 -2.017 -3.452 3.061  H23  PB0 66 
PB0 H23A H23A H 0 0 N N N 42.848 18.489 70.709 -2.980 -3.040 4.499  H23A PB0 67 
PB0 H23B H23B H 0 0 N N N 42.575 16.843 70.042 -3.765 -3.784 3.086  H23B PB0 68 
PB0 H24  H24  H 0 1 N N N 26.364 19.864 77.397 10.807 2.642  3.667  H24  PB0 69 
PB0 H24A H24A H 0 0 N N N 27.619 21.126 77.152 10.291 0.955  3.904  H24A PB0 70 
PB0 H24B H24B H 0 0 N N N 26.196 21.049 76.058 11.105 1.433  2.395  H24B PB0 71 
PB0 H25  H25  H 0 1 N N N 40.055 17.007 76.674 -7.555 0.455  4.152  H25  PB0 72 
PB0 H25A H25A H 0 0 N N N 39.442 15.371 76.253 -5.918 1.039  4.537  H25A PB0 73 
PB0 H25B H25B H 0 0 N N N 41.171 15.599 76.686 -6.909 1.897  3.333  H25B PB0 74 
PB0 H26  H26  H 0 1 N N N 41.217 15.037 73.071 -7.223 0.807  0.985  H26  PB0 75 
PB0 H26A H26A H 0 0 N N N 41.818 14.507 74.679 -6.789 -0.913 0.839  H26A PB0 76 
PB0 H26B H26B H 0 0 N N N 40.089 14.279 74.246 -8.076 -0.412 1.962  H26B PB0 77 
PB0 H27  H27  H 0 1 N N N 37.835 19.405 69.839 -3.339 2.572  -1.242 H27  PB0 78 
PB0 H27A H27A H 0 0 N N N 37.356 21.052 70.354 -2.506 2.706  -2.809 H27A PB0 79 
PB0 H28  H28  H 0 1 N N N 33.092 16.773 76.324 3.301  -2.391 -1.600 H28  PB0 80 
PB0 H28A H28A H 0 0 N N N 34.794 17.345 76.546 2.480  -1.626 -2.981 H28A PB0 81 
PB0 H29  H29  H 0 1 N N N 39.247 17.893 74.657 -4.133 0.924  2.881  H29  PB0 82 
PB0 H29A H29A H 0 0 N N N 38.573 16.227 74.281 -5.090 1.602  1.543  H29A PB0 83 
PB0 H30  H30  H 0 1 N N N 28.388 18.919 76.306 8.363  2.402  3.323  H30  PB0 84 
PB0 H30A H30A H 0 0 N N N 26.966 18.843 75.213 9.177  2.880  1.814  H30A PB0 85 
PB0 H31  H31  H 0 1 N N N 34.980 20.282 70.505 -0.325 2.365  -1.679 H31  PB0 86 
PB0 H31A H31A H 0 0 N N N 35.526 18.614 70.084 -1.158 2.231  -0.112 H31A PB0 87 
PB0 H32  H32  H 0 1 N N N 28.849 19.680 73.910 9.194  0.513  1.074  H32  PB0 88 
PB0 H32A H32A H 0 0 N N N 27.738 21.062 74.205 8.380  0.036  2.583  H32A PB0 89 
PB0 H33  H33  H 0 1 N N N 36.505 20.203 72.494 -1.674 0.415  -2.508 H33  PB0 90 
PB0 H34  H34  H 0 1 N N N 34.436 19.836 76.143 3.066  1.192  -0.625 H34  PB0 91 
PB0 H35  H35  H 0 1 N N N 41.490 16.974 74.512 -5.828 -0.944 3.051  H35  PB0 92 
PB0 H36  H36  H 0 1 N N N 32.898 17.998 74.240 1.938  -0.978 -0.049 H36  PB0 93 
PB0 HN37 HN37 H 0 0 N N N 33.015 22.209 76.416 3.761  -1.415 1.121  HN37 PB0 94 
PB0 HN39 HN39 H 0 0 N N N 41.385 17.067 72.408 -4.383 -2.378 1.303  HN39 PB0 95 
PB0 HN40 HN40 H 0 0 N N N 35.816 18.520 74.481 0.976  0.615  -2.337 HN40 PB0 96 
PB0 HO44 HO44 H 0 0 N N N 33.066 18.311 77.333 3.800  -0.204 -3.063 HO44 PB0 97 
# 
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 
PB0 C1  C3   DOUB Y N 1   
PB0 C1  C2   SING Y N 2   
PB0 C1  H1   SING N N 3   
PB0 C2  C4   DOUB Y N 4   
PB0 C2  H2   SING N N 5   
PB0 C3  C5   SING Y N 6   
PB0 C3  H3   SING N N 7   
PB0 C4  C9   SING Y N 8   
PB0 C4  H4   SING N N 9   
PB0 C5  C9   DOUB Y N 10  
PB0 C5  H5   SING N N 11  
PB0 C11 C6   DOUB Y N 12  
PB0 C6  C10  SING Y N 13  
PB0 C6  H6   SING N N 14  
PB0 C12 C7   SING Y N 15  
PB0 C10 C7   DOUB Y N 16  
PB0 C7  H7   SING N N 17  
PB0 C11 C8   SING Y N 18  
PB0 C8  C12  DOUB Y N 19  
PB0 C8  H8   SING N N 20  
PB0 C9  C27  SING N N 21  
PB0 C10 C28  SING N N 22  
PB0 F46 C11  SING N N 23  
PB0 C12 F47  SING N N 24  
PB0 N38 C13  SING N N 25  
PB0 C13 O41  DOUB N N 26  
PB0 C13 C22  SING N N 27  
PB0 O42 C14  DOUB N N 28  
PB0 C23 C14  SING N N 29  
PB0 C14 N39  SING N N 30  
PB0 C33 C15  SING N N 31  
PB0 O43 C15  DOUB N N 32  
PB0 C15 N40  SING N N 33  
PB0 C16 C18  SING N N 34  
PB0 C16 C22  SING N N 35  
PB0 C16 H16  SING N N 36  
PB0 C16 H16A SING N N 37  
PB0 C17 C20  SING N N 38  
PB0 C17 C21  SING N N 39  
PB0 C17 H17  SING N N 40  
PB0 C17 H17A SING N N 41  
PB0 C18 N38  SING N N 42  
PB0 C18 H18  SING N N 43  
PB0 C18 H18A SING N N 44  
PB0 C20 C19  SING N N 45  
PB0 C19 N37  SING N N 46  
PB0 C19 H19  SING N N 47  
PB0 C19 H19A SING N N 48  
PB0 C20 O45  SING N N 49  
PB0 C20 H20  SING N N 50  
PB0 C21 C34  SING N N 51  
PB0 C21 N37  SING N N 52  
PB0 C21 H21  SING N N 53  
PB0 N39 C22  SING N N 54  
PB0 C22 C29  SING N N 55  
PB0 C23 H23  SING N N 56  
PB0 C23 H23A SING N N 57  
PB0 C23 H23B SING N N 58  
PB0 C30 C24  SING N N 59  
PB0 C24 H24  SING N N 60  
PB0 C24 H24A SING N N 61  
PB0 C24 H24B SING N N 62  
PB0 C35 C25  SING N N 63  
PB0 C25 H25  SING N N 64  
PB0 C25 H25A SING N N 65  
PB0 C25 H25B SING N N 66  
PB0 C26 C35  SING N N 67  
PB0 C26 H26  SING N N 68  
PB0 C26 H26A SING N N 69  
PB0 C26 H26B SING N N 70  
PB0 C27 C31  SING N N 71  
PB0 C27 H27  SING N N 72  
PB0 C27 H27A SING N N 73  
PB0 C36 C28  SING N N 74  
PB0 C28 H28  SING N N 75  
PB0 C28 H28A SING N N 76  
PB0 C29 C35  SING N N 77  
PB0 C29 H29  SING N N 78  
PB0 C29 H29A SING N N 79  
PB0 C32 C30  SING N N 80  
PB0 C30 H30  SING N N 81  
PB0 C30 H30A SING N N 82  
PB0 C31 C33  SING N N 83  
PB0 C31 H31  SING N N 84  
PB0 C31 H31A SING N N 85  
PB0 C32 O45  SING N N 86  
PB0 C32 H32  SING N N 87  
PB0 C32 H32A SING N N 88  
PB0 C33 N38  SING N N 89  
PB0 C33 H33  SING N N 90  
PB0 C36 C34  SING N N 91  
PB0 C34 O44  SING N N 92  
PB0 C34 H34  SING N N 93  
PB0 C35 H35  SING N N 94  
PB0 N40 C36  SING N N 95  
PB0 C36 H36  SING N N 96  
PB0 N37 HN37 SING N N 97  
PB0 N39 HN39 SING N N 98  
PB0 N40 HN40 SING N N 99  
PB0 O44 HO44 SING N N 100 
# 
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 
PB0 SMILES           ACDLabs              12.01 "Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4" 
PB0 SMILES_CANONICAL CACTVS               3.370 "CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](CC(C)C)(NC(C)=O)C4=O" 
PB0 SMILES           CACTVS               3.370 "CCCO[CH]1CN[CH](C1)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)[CH](CCc3ccccc3)N4CC[C](CC(C)C)(NC(C)=O)C4=O" 
PB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCO[C@@H]1C[C@@H](NC1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](C4=O)(CC(C)C)NC(=O)C)O" 
PB0 SMILES           "OpenEye OEToolkits" 1.7.0 "CCCOC1CC(NC1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C(CCc3ccccc3)N4CCC(C4=O)(CC(C)C)NC(=O)C)O" 
PB0 InChI            InChI                1.03  
;InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
;
PB0 InChIKey         InChI                1.03  LPZOLMFQGUDKQH-ZXWXCOCLSA-N 
# 
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 
PB0 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide" 
PB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxo-pyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-4-phenyl-butanamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PB0 "Create component"     2011-03-21 RCSB 
PB0 "Modify aromatic_flag" 2011-06-04 RCSB 
PB0 "Modify descriptor"    2011-06-04 RCSB 
# 
