data_PB7
# 
_chem_comp.id                                    PB7 
_chem_comp.name                                  "(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H50 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-06-24 
_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                        642.827 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PB7 
_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        3SKF 
_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 
PB7 C1   C1   C 0 1 Y N N 88.211 14.129 46.327 2.344   -6.876 -0.864 C1   PB7 1  
PB7 C2   C2   C 0 1 Y N N 79.939 6.934  46.265 1.879   4.846  -1.539 C2   PB7 2  
PB7 C3   C3   C 0 1 Y N N 87.235 15.200 45.839 1.721   -6.287 -1.948 C3   PB7 3  
PB7 C4   C4   C 0 1 Y N N 87.690 12.922 47.116 3.154   -6.120 -0.037 C4   PB7 4  
PB7 C5   C5   C 0 1 Y N N 80.437 7.469  44.924 1.766   3.821  -2.460 C5   PB7 5  
PB7 C6   C6   C 0 1 Y N N 78.721 7.557  46.947 0.870   5.062  -0.619 C6   PB7 6  
PB7 C7   C7   C 0 1 Y N N 81.002 14.488 38.242 -8.484  -1.181 2.612  C7   PB7 7  
PB7 C8   C8   C 0 1 Y N N 85.749 15.051 46.158 1.907   -4.942 -2.205 C8   PB7 8  
PB7 C9   C9   C 0 1 Y N N 86.202 12.766 47.434 3.341   -4.775 -0.295 C9   PB7 9  
PB7 C10  C10  C 0 1 Y N N 79.708 8.635  44.260 0.644   3.014  -2.462 C10  PB7 10 
PB7 C11  C11  C 0 1 Y N N 78.000 8.723  46.278 -0.252  4.255  -0.621 C11  PB7 11 
PB7 C12  C12  C 0 1 Y N N 80.656 15.176 39.567 -7.369  -0.387 2.419  C12  PB7 12 
PB7 C13  C13  C 0 1 Y N N 79.942 13.672 37.487 -9.455  -1.262 1.633  C13  PB7 13 
PB7 C14  C14  C 0 1 Y N N 78.186 14.233 39.369 -8.191  0.253  0.263  C14  PB7 14 
PB7 C15  C15  C 0 1 Y N N 85.237 13.842 46.950 2.717   -4.186 -1.378 C15  PB7 15 
PB7 C16  C16  C 0 1 Y N N 78.490 9.264  44.934 -0.365  3.231  -1.543 C16  PB7 16 
PB7 C17  C17  C 0 1 Y N N 79.240 15.046 40.126 -7.223  0.329  1.245  C17  PB7 17 
PB7 C18  C18  C 0 1 Y N N 78.517 13.535 38.052 -9.311  -0.544 0.455  C18  PB7 18 
PB7 C19  C19  C 0 1 N N N 81.128 11.920 48.756 3.655   -0.089 0.660  C19  PB7 19 
PB7 C20  C20  C 0 1 N N N 82.924 11.465 51.098 4.269   2.755  0.893  C20  PB7 20 
PB7 C21  C21  C 0 1 N N N 80.910 12.404 44.996 0.934   0.374  -0.597 C21  PB7 21 
PB7 C22  C22  C 0 1 N N N 81.949 9.702  48.525 5.678   0.507  -0.515 C22  PB7 22 
PB7 C23  C23  C 0 1 N N N 81.655 10.195 47.107 4.426   0.623  -1.412 C23  PB7 23 
PB7 C24  C24  C 0 1 N N S 81.060 10.558 49.447 5.050   0.447  0.897  C24  PB7 24 
PB7 C25  C25  C 0 1 N N N 83.222 11.540 52.595 4.302   4.161  1.436  C25  PB7 25 
PB7 C26  C26  C 0 1 N N N 77.176 10.696 49.845 5.872   -1.661 4.010  C26  PB7 26 
PB7 C27  C27  C 0 1 N N N 79.527 8.694  50.305 7.260   0.042  1.990  C27  PB7 27 
PB7 C28  C28  C 0 1 N N N 77.741 12.210 36.110 -11.389 -1.462 -0.245 C28  PB7 28 
PB7 C29  C29  C 0 1 N N N 83.754 13.718 47.251 2.921   -2.719 -1.660 C29  PB7 29 
PB7 C30  C30  C 0 1 N N N 77.758 10.427 44.277 -1.589  2.352  -1.546 C30  PB7 30 
PB7 C31  C31  C 0 1 N N N 78.854 15.720 41.444 -6.007  1.195  1.038  C31  PB7 31 
PB7 C32  C32  C 0 1 N N N 78.618 10.988 50.233 5.150   -0.618 3.155  C32  PB7 32 
PB7 C33  C33  C 0 1 N N N 83.097 13.023 46.075 1.851   -1.906 -0.929 C33  PB7 33 
PB7 C34  C34  C 0 1 N N N 78.563 14.065 43.158 -3.742  1.217  0.180  C34  PB7 34 
PB7 C35  C35  C 0 1 N N S 81.632 12.710 46.313 2.058   -0.417 -1.215 C35  PB7 35 
PB7 C36  C36  C 0 1 N N S 79.606 10.031 49.561 5.844   -0.503 1.796  C36  PB7 36 
PB7 C37  C37  C 0 1 N N S 78.599 11.668 43.990 -1.369  1.169  -0.600 C37  PB7 37 
PB7 C38  C38  C 0 1 N N R 77.731 12.862 43.588 -2.663  0.361  -0.486 C38  PB7 38 
PB7 N39  N39  N 0 1 N N N 81.469 11.650 47.344 3.334   0.017  -0.641 N39  PB7 39 
PB7 N40  N40  N 0 1 N N N 81.638 10.782 50.810 4.991   1.786  1.489  N40  PB7 40 
PB7 N41  N41  N 0 1 N N N 79.476 11.994 45.154 -0.304  0.313  -1.128 N41  PB7 41 
PB7 N42  N42  N 0 1 N N N 77.837 14.913 42.179 -4.946  0.404  0.398  N42  PB7 42 
PB7 O43  O43  O 0 1 N N N 80.880 13.183 49.364 2.934   -0.551 1.519  O43  PB7 43 
PB7 O44  O44  O 0 1 N N N 83.839 12.017 50.145 3.593   2.497  -0.080 O44  PB7 44 
PB7 O45  O45  O 0 1 N N N 81.594 12.543 43.745 1.143   1.066  0.377  O45  PB7 45 
PB7 O46  O46  O 0 1 N N N 76.878 12.489 42.508 -3.100  -0.027 -1.791 O46  PB7 46 
PB7 O47  O47  O 0 1 N N N 77.482 12.783 37.398 -10.264 -0.621 -0.511 O47  PB7 47 
PB7 H1   H1   H 0 1 N N N 89.266 14.223 46.116 2.195   -7.926 -0.660 H1   PB7 48 
PB7 H2   H2   H 0 1 N N N 80.452 6.108  46.736 2.758   5.474  -1.535 H2   PB7 49 
PB7 H3   H3   H 0 1 N N N 87.592 16.050 45.276 1.088   -6.878 -2.594 H3   PB7 50 
PB7 H4   H4   H 0 1 N N N 88.386 12.168 47.453 3.641   -6.580 0.810  H4   PB7 51 
PB7 H5   H5   H 0 1 N N N 81.299 7.026  44.448 2.554   3.653  -3.180 H5   PB7 52 
PB7 H6   H6   H 0 1 N N N 78.374 7.175  47.895 0.959   5.862  0.101  H6   PB7 53 
PB7 H7   H7   H 0 1 N N N 81.999 14.578 37.836 -8.593  -1.743 3.528  H7   PB7 54 
PB7 H8   H8   H 0 1 N N N 85.052 15.805 45.822 1.421   -4.482 -3.053 H8   PB7 55 
PB7 H9   H9   H 0 1 N N N 85.843 11.912 47.989 3.973   -4.184 0.352  H9   PB7 56 
PB7 H10  H10  H 0 1 N N N 80.055 9.016  43.311 0.556   2.214  -3.182 H10  PB7 57 
PB7 H11  H11  H 0 1 N N N 77.140 9.168  46.756 -1.040  4.424  0.097  H11  PB7 58 
PB7 H12  H12  H 0 1 N N N 81.404 15.746 40.099 -6.611  -0.326 3.186  H12  PB7 59 
PB7 H13  H13  H 0 1 N N N 80.198 13.192 36.554 -10.325 -1.883 1.784  H13  PB7 60 
PB7 H14  H14  H 0 1 N N N 77.188 14.152 39.775 -8.077  0.813  -0.653 H14  PB7 61 
PB7 H22  H22  H 0 1 N N N 81.705 8.634  48.627 6.232   -0.406 -0.734 H22  PB7 62 
PB7 H22A H22A H 0 0 N N N 83.012 9.834  48.773 6.317   1.384  -0.621 H22A PB7 63 
PB7 H23  H23  H 0 1 N N N 82.481 9.986  46.411 4.205   1.671  -1.618 H23  PB7 64 
PB7 H23A H23A H 0 0 N N N 80.759 9.723  46.677 4.577   0.079  -2.343 H23A PB7 65 
PB7 H25  H25  H 0 1 N N N 84.183 12.052 52.753 5.306   4.570  1.325  H25  PB7 66 
PB7 H25A H25A H 0 0 N N N 82.421 12.099 53.101 3.594   4.780  0.885  H25A PB7 67 
PB7 H25B H25B H 0 0 N N N 83.277 10.522 53.009 4.029   4.149  2.491  H25B PB7 68 
PB7 H26  H26  H 0 1 N N N 76.508 11.408 50.352 6.909   -1.358 4.155  H26  PB7 69 
PB7 H26A H26A H 0 0 N N N 77.062 10.798 48.756 5.378   -1.743 4.978  H26A PB7 70 
PB7 H26B H26B H 0 0 N N N 76.916 9.671  50.147 5.844   -2.627 3.505  H26B PB7 71 
PB7 H27  H27  H 0 1 N N N 78.479 8.365  50.358 7.210   1.026  2.457  H27  PB7 72 
PB7 H27A H27A H 0 0 N N N 80.121 7.940  49.768 7.825   -0.635 2.631  H27A PB7 73 
PB7 H27B H27B H 0 0 N N N 79.925 8.817  51.323 7.754   0.124  1.022  H27B PB7 74 
PB7 H28  H28  H 0 1 N N N 76.847 11.673 35.760 -12.072 -1.434 -1.094 H28  PB7 75 
PB7 H28A H28A H 0 0 N N N 77.991 13.009 35.397 -11.048 -2.486 -0.087 H28A PB7 76 
PB7 H28B H28B H 0 0 N N N 78.584 11.508 36.184 -11.904 -1.109 0.648  H28B PB7 77 
PB7 H29  H29  H 0 1 N N N 83.604 13.129 48.168 3.908   -2.416 -1.311 H29  PB7 78 
PB7 H29A H29A H 0 0 N N N 83.314 14.716 47.392 2.844   -2.541 -2.732 H29A PB7 79 
PB7 H30  H30  H 0 1 N N N 77.365 10.067 43.315 -2.451  2.928  -1.212 H30  PB7 80 
PB7 H30A H30A H 0 0 N N N 76.947 10.730 44.955 -1.768  1.981  -2.556 H30A PB7 81 
PB7 H31  H31  H 0 1 N N N 79.752 15.820 42.071 -6.266  2.039  0.398  H31  PB7 82 
PB7 H31A H31A H 0 0 N N N 78.434 16.713 41.228 -5.654  1.563  2.001  H31A PB7 83 
PB7 H32  H32  H 0 1 N N N 78.862 12.015 49.925 4.113   -0.921 3.010  H32  PB7 84 
PB7 H32A H32A H 0 0 N N N 78.715 10.882 51.324 5.179   0.348  3.660  H32A PB7 85 
PB7 H33  H33  H 0 1 N N N 83.171 13.683 45.198 0.863   -2.209 -1.278 H33  PB7 86 
PB7 H33A H33A H 0 0 N N N 83.627 12.077 45.893 1.928   -2.084 0.143  H33A PB7 87 
PB7 H34  H34  H 0 1 N N N 78.794 14.670 44.047 -3.374  1.585  1.137  H34  PB7 88 
PB7 H34A H34A H 0 0 N N N 79.492 13.704 42.692 -3.986  2.061  -0.465 H34A PB7 89 
PB7 H35  H35  H 0 1 N N N 81.143 13.606 46.723 2.070   -0.252 -2.292 H35  PB7 90 
PB7 H36  H36  H 0 1 N N N 79.308 9.917  48.508 5.894   -1.487 1.330  H36  PB7 91 
PB7 H37  H37  H 0 1 N N N 79.247 11.442 43.130 -1.084  1.539  0.384  H37  PB7 92 
PB7 H38  H38  H 0 1 N N N 77.144 13.150 44.473 -2.483  -0.530 0.116  H38  PB7 93 
PB7 HN40 HN40 H 0 0 N N N 81.114 10.443 51.591 5.472   1.975  2.310  HN40 PB7 94 
PB7 HN41 HN41 H 0 0 N N N 79.092 11.937 46.075 -0.489  -0.297 -1.858 HN41 PB7 95 
PB7 HN42 HN42 H 0 0 N N N 77.197 15.516 42.654 -4.733  -0.420 0.940  HN42 PB7 96 
PB7 HO46 HO46 H 0 0 N N N 76.353 11.739 42.763 -3.279  0.717  -2.382 HO46 PB7 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 
PB7 C1  C3   DOUB Y N 1   
PB7 C1  C4   SING Y N 2   
PB7 C2  C5   DOUB Y N 3   
PB7 C2  C6   SING Y N 4   
PB7 C3  C8   SING Y N 5   
PB7 C4  C9   DOUB Y N 6   
PB7 C5  C10  SING Y N 7   
PB7 C6  C11  DOUB Y N 8   
PB7 C7  C12  DOUB Y N 9   
PB7 C7  C13  SING Y N 10  
PB7 C8  C15  DOUB Y N 11  
PB7 C9  C15  SING Y N 12  
PB7 C10 C16  DOUB Y N 13  
PB7 C11 C16  SING Y N 14  
PB7 C12 C17  SING Y N 15  
PB7 C13 C18  DOUB Y N 16  
PB7 C14 C17  DOUB Y N 17  
PB7 C14 C18  SING Y N 18  
PB7 C15 C29  SING N N 19  
PB7 C16 C30  SING N N 20  
PB7 C17 C31  SING N N 21  
PB7 C18 O47  SING N N 22  
PB7 C19 C24  SING N N 23  
PB7 C19 N39  SING N N 24  
PB7 C19 O43  DOUB N N 25  
PB7 C20 C25  SING N N 26  
PB7 C20 N40  SING N N 27  
PB7 C20 O44  DOUB N N 28  
PB7 C21 C35  SING N N 29  
PB7 C21 N41  SING N N 30  
PB7 C21 O45  DOUB N N 31  
PB7 C22 C23  SING N N 32  
PB7 C22 C24  SING N N 33  
PB7 C23 N39  SING N N 34  
PB7 C24 C36  SING N N 35  
PB7 C24 N40  SING N N 36  
PB7 C26 C32  SING N N 37  
PB7 C27 C36  SING N N 38  
PB7 C28 O47  SING N N 39  
PB7 C29 C33  SING N N 40  
PB7 C30 C37  SING N N 41  
PB7 C31 N42  SING N N 42  
PB7 C32 C36  SING N N 43  
PB7 C33 C35  SING N N 44  
PB7 C34 C38  SING N N 45  
PB7 C34 N42  SING N N 46  
PB7 C35 N39  SING N N 47  
PB7 C37 C38  SING N N 48  
PB7 C37 N41  SING N N 49  
PB7 C38 O46  SING N N 50  
PB7 C1  H1   SING N N 51  
PB7 C2  H2   SING N N 52  
PB7 C3  H3   SING N N 53  
PB7 C4  H4   SING N N 54  
PB7 C5  H5   SING N N 55  
PB7 C6  H6   SING N N 56  
PB7 C7  H7   SING N N 57  
PB7 C8  H8   SING N N 58  
PB7 C9  H9   SING N N 59  
PB7 C10 H10  SING N N 60  
PB7 C11 H11  SING N N 61  
PB7 C12 H12  SING N N 62  
PB7 C13 H13  SING N N 63  
PB7 C14 H14  SING N N 64  
PB7 C22 H22  SING N N 65  
PB7 C22 H22A SING N N 66  
PB7 C23 H23  SING N N 67  
PB7 C23 H23A SING N N 68  
PB7 C25 H25  SING N N 69  
PB7 C25 H25A SING N N 70  
PB7 C25 H25B SING N N 71  
PB7 C26 H26  SING N N 72  
PB7 C26 H26A SING N N 73  
PB7 C26 H26B SING N N 74  
PB7 C27 H27  SING N N 75  
PB7 C27 H27A SING N N 76  
PB7 C27 H27B SING N N 77  
PB7 C28 H28  SING N N 78  
PB7 C28 H28A SING N N 79  
PB7 C28 H28B SING N N 80  
PB7 C29 H29  SING N N 81  
PB7 C29 H29A SING N N 82  
PB7 C30 H30  SING N N 83  
PB7 C30 H30A SING N N 84  
PB7 C31 H31  SING N N 85  
PB7 C31 H31A SING N N 86  
PB7 C32 H32  SING N N 87  
PB7 C32 H32A SING N N 88  
PB7 C33 H33  SING N N 89  
PB7 C33 H33A SING N N 90  
PB7 C34 H34  SING N N 91  
PB7 C34 H34A SING N N 92  
PB7 C35 H35  SING N N 93  
PB7 C36 H36  SING N N 94  
PB7 C37 H37  SING N N 95  
PB7 C38 H38  SING N N 96  
PB7 N40 HN40 SING N N 97  
PB7 N41 HN41 SING N N 98  
PB7 N42 HN42 SING N N 99  
PB7 O46 HO46 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 
PB7 SMILES           ACDLabs              12.01 "O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC)CCc4ccccc4" 
PB7 InChI            InChI                1.03  
;InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27-,33-,34-,35+,38-/m0/s1
;
PB7 InChIKey         InChI                1.03  SMPAHDBHYSCFQF-SXXDCNOLSA-N 
PB7 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O" 
PB7 SMILES           CACTVS               3.370 "CC[CH](C)[C]1(CCN([CH](CCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O" 
PB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@H](C)[C@]1(CCN(C1=O)[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O)NC(=O)C" 
PB7 SMILES           "OpenEye OEToolkits" 1.7.2 "CCC(C)C1(CCN(C1=O)C(CCc2ccccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O)NC(=O)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 
PB7 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide"                 
PB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxidanylidene-pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-methoxyphenyl)methylamino]-3-oxidanyl-1-phenyl-butan-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 
PB7 "Create component" 2011-06-24 RCSB 
# 
