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 #