data_Q50
# 
_chem_comp.id                                    Q50 
_chem_comp.name                                  "{(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H47 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        685.809 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q50 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IZH 
_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 
Q50 O49  O49  O 0 1 N N N 17.739 14.976 5.816  1.421  -2.257 -8.061 O49  Q50 1  
Q50 C48  C48  C 0 1 N N N 18.731 15.496 5.387  1.634  -1.265 -7.397 C48  Q50 2  
Q50 N50  N50  N 0 1 N N N 19.542 14.916 4.473  2.902  -0.868 -7.166 N50  Q50 3  
Q50 C40  C40  C 0 1 N N S 19.020 16.893 5.883  0.483  -0.477 -6.829 C40  Q50 4  
Q50 C41  C41  C 0 1 N N N 19.664 16.849 7.262  0.057  0.597  -7.831 C41  Q50 5  
Q50 C42  C42  C 0 1 Y N N 18.846 16.208 8.331  -1.094 1.386  -7.263 C42  Q50 6  
Q50 C43  C43  C 0 1 Y N N 17.998 17.011 9.063  -0.851 2.516  -6.505 C43  Q50 7  
Q50 C44  C44  C 0 1 Y N N 17.194 16.461 10.044 -1.907 3.240  -5.984 C44  Q50 8  
Q50 C45  C45  C 0 1 Y N N 17.302 15.116 10.324 -3.207 2.833  -6.221 C45  Q50 9  
Q50 C46  C46  C 0 1 Y N N 18.174 14.307 9.604  -3.450 1.703  -6.979 C46  Q50 10 
Q50 C47  C47  C 0 1 Y N N 18.960 14.835 8.601  -2.394 0.982  -7.504 C47  Q50 11 
Q50 N39  N39  N 0 1 N N N 17.763 17.672 5.833  0.898  0.160  -5.576 N39  Q50 12 
Q50 C37  C37  C 0 1 N N N 17.705 18.964 5.451  0.738  -0.487 -4.405 C37  Q50 13 
Q50 O38  O38  O 0 1 N N N 18.696 19.690 5.278  0.250  -1.598 -4.388 O38  Q50 14 
Q50 C31  C31  C 0 1 N N S 16.290 19.480 5.332  1.165  0.167  -3.117 C31  Q50 15 
Q50 C32  C32  C 0 1 N N N 15.794 19.559 3.884  2.687  0.087  -2.984 C32  Q50 16 
Q50 C33  C33  C 0 1 N N N 15.697 18.230 3.114  3.120  0.752  -1.676 C33  Q50 17 
Q50 C34  C34  C 0 1 N N N 17.049 17.828 2.583  4.619  0.674  -1.545 C34  Q50 18 
Q50 O35  O35  O 0 1 N N N 17.796 18.655 2.074  5.277  0.138  -2.413 O35  Q50 19 
Q50 N36  N36  N 0 1 N N N 17.361 16.542 2.691  5.230  1.198  -0.465 N36  Q50 20 
Q50 N30  N30  N 0 1 N N N 16.185 20.872 5.694  0.539  -0.523 -1.987 N30  Q50 21 
Q50 C28  C28  C 0 1 N N N 15.046 21.394 6.127  0.111  0.180  -0.920 C28  Q50 22 
Q50 O29  O29  O 0 1 N N N 14.012 20.717 6.218  0.155  1.392  -0.936 O29  Q50 23 
Q50 C20  C20  C 0 1 N N R 15.084 22.880 6.419  -0.421 -0.538 0.292  C20  Q50 24 
Q50 C21  C21  C 0 1 N N N 15.651 23.328 7.735  -1.942 -0.384 0.349  C21  Q50 25 
Q50 C22  C22  C 0 1 Y N N 15.526 22.203 8.668  -2.557 -1.025 -0.868 C22  Q50 26 
Q50 C23  C23  C 0 1 Y N N 14.309 21.937 9.291  -2.840 -2.378 -0.868 C23  Q50 27 
Q50 C24  C24  C 0 1 Y N N 14.270 20.836 10.151 -3.405 -2.966 -1.984 C24  Q50 28 
Q50 C25  C25  C 0 1 Y N N 15.418 20.066 10.366 -3.687 -2.200 -3.100 C25  Q50 29 
Q50 C26  C26  C 0 1 Y N N 16.589 20.338 9.717  -3.405 -0.847 -3.100 C26  Q50 30 
Q50 C27  C27  C 0 1 Y N N 16.644 21.423 8.861  -2.845 -0.258 -1.982 C27  Q50 31 
Q50 C19  C19  C 0 1 N N N 13.680 23.438 6.334  0.200  0.062  1.554  C19  Q50 32 
Q50 C17  C17  C 0 1 N N N 13.423 23.717 4.857  -0.332 -0.656 2.767  C17  Q50 33 
Q50 O18  O18  O 0 1 N N N 14.078 24.953 4.537  -1.126 -1.556 2.635  O18  Q50 34 
Q50 C9   C9   C 0 1 N N S 11.907 23.698 4.577  0.126  -0.252 4.144  C9   Q50 35 
Q50 N8   N8   N 0 1 N N N 11.236 24.803 5.276  -0.943 -0.512 5.111  N8   Q50 36 
Q50 C6   C6   C 0 1 N N N 10.719 24.679 6.473  -1.058 0.256  6.212  C6   Q50 37 
Q50 O7   O7   O 0 1 N N N 10.792 23.613 7.074  -0.274 1.165  6.403  O7   Q50 38 
Q50 O5   O5   O 0 1 N N N 10.065 25.883 7.010  -2.041 0.017  7.101  O5   Q50 39 
Q50 C1   C1   C 0 1 N N N 9.590  26.117 8.326  -2.164 0.845  8.287  C1   Q50 40 
Q50 C4   C4   C 0 1 N N N 10.705 25.817 9.302  -3.353 0.365  9.122  C4   Q50 41 
Q50 C3   C3   C 0 1 N N N 8.344  25.276 8.585  -2.388 2.300  7.872  C3   Q50 42 
Q50 C2   C2   C 0 1 N N N 9.205  27.596 8.410  -0.883 0.742  9.117  C2   Q50 43 
Q50 C10  C10  C 0 1 N N N 11.576 23.906 3.103  1.367  -1.061 4.527  C10  Q50 44 
Q50 C11  C11  C 0 1 Y N N 10.066 23.898 2.866  1.825  -0.657 5.904  C11  Q50 45 
Q50 C12  C12  C 0 1 Y N N 9.431  25.074 2.561  1.337  -1.316 7.016  C12  Q50 46 
Q50 C13  C13  C 0 1 Y N N 8.052  25.134 2.373  1.757  -0.946 8.280  C13  Q50 47 
Q50 C14  C14  C 0 1 Y N N 7.293  23.969 2.479  2.667  0.083  8.431  C14  Q50 48 
Q50 C15  C15  C 0 1 Y N N 7.934  22.786 2.765  3.156  0.742  7.319  C15  Q50 49 
Q50 C16  C16  C 0 1 Y N N 9.311  22.729 2.978  2.739  0.369  6.055  C16  Q50 50 
Q50 H501 1H50 H 0 0 N N N 20.386 15.358 4.108  3.643  -1.376 -7.532 H501 Q50 51 
Q50 H502 2H50 H 0 0 N N N 19.347 13.973 4.138  3.072  -0.075 -6.635 H502 Q50 52 
Q50 H40  H40  H 0 1 N N N 19.763 17.407 5.230  -0.355 -1.146 -6.635 H40  Q50 53 
Q50 H411 1H41 H 0 0 N N N 19.966 17.876 7.576  0.895  1.266  -8.024 H411 Q50 54 
Q50 H412 2H41 H 0 0 N N N 20.664 16.360 7.201  -0.251 0.123  -8.763 H412 Q50 55 
Q50 H43  H43  H 0 1 N N N 17.963 18.095 8.864  0.164  2.834  -6.321 H43  Q50 56 
Q50 H44  H44  H 0 1 N N N 16.475 17.088 10.597 -1.717 4.123  -5.392 H44  Q50 57 
Q50 H45  H45  H 0 1 N N N 16.686 14.684 11.130 -4.032 3.397  -5.813 H45  Q50 58 
Q50 H46  H46  H 0 1 N N N 18.243 13.230 9.832  -4.466 1.384  -7.163 H46  Q50 59 
Q50 H47  H47  H 0 1 N N N 19.651 14.186 8.038  -2.584 0.099  -8.096 H47  Q50 60 
Q50 H39  H39  H 0 1 N N N 16.854 17.283 6.085  1.288  1.048  -5.590 H39  Q50 61 
Q50 H31  H31  H 0 1 N N N 15.722 18.770 5.978  0.855  1.212  -3.121 H31  Q50 62 
Q50 H321 1H32 H 0 0 N N N 16.425 20.278 3.311  2.997  -0.957 -2.980 H321 Q50 63 
Q50 H322 2H32 H 0 0 N N N 14.810 20.082 3.854  3.153  0.601  -3.825 H322 Q50 64 
Q50 H331 1H33 H 0 0 N N N 14.930 18.274 2.306  2.810  1.797  -1.680 H331 Q50 65 
Q50 H332 2H33 H 0 0 N N N 15.239 17.424 3.734  2.655  0.238  -0.836 H332 Q50 66 
Q50 H361 1H36 H 0 0 N N N 18.276 16.270 2.332  6.195  1.148  -0.380 H361 Q50 67 
Q50 H362 2H36 H 0 0 N N N 16.739 15.854 3.115  4.704  1.627  0.228  H362 Q50 68 
Q50 H30  H30  H 0 1 N N N 16.964 21.528 5.641  0.432  -1.487 -2.006 H30  Q50 69 
Q50 H20  H20  H 0 1 N N N 15.791 23.266 5.648  -0.165 -1.595 0.229  H20  Q50 70 
Q50 H211 1H21 H 0 0 N N N 15.182 24.265 8.116  -2.323 -0.870 1.247  H211 Q50 71 
Q50 H212 2H21 H 0 0 N N N 16.694 23.713 7.652  -2.199 0.674  0.371  H212 Q50 72 
Q50 H23  H23  H 0 1 N N N 13.421 22.566 9.112  -2.619 -2.976 0.003  H23  Q50 73 
Q50 H24  H24  H 0 1 N N N 13.329 20.574 10.663 -3.625 -4.023 -1.985 H24  Q50 74 
Q50 H25  H25  H 0 1 N N N 15.399 19.217 11.070 -4.128 -2.660 -3.973 H25  Q50 75 
Q50 H26  H26  H 0 1 N N N 17.471 19.696 9.881  -3.626 -0.249 -3.972 H26  Q50 76 
Q50 H27  H27  H 0 1 N N N 17.581 21.667 8.332  -2.625 0.798  -1.981 H27  Q50 77 
Q50 H191 1H19 H 0 0 N N N 13.515 24.325 6.989  -0.056 1.120  1.617  H191 Q50 78 
Q50 H192 2H19 H 0 0 N N N 12.912 22.779 6.801  1.283  -0.047 1.514  H192 Q50 79 
Q50 H9   H9   H 0 1 N N N 11.562 22.695 4.922  0.369  0.810  4.149  H9   Q50 80 
Q50 HN8  HN8  H 0 1 N N N 11.118 25.742 4.896  -1.568 -1.238 4.959  HN8  Q50 81 
Q50 H41  1H4  H 0 1 N N N 11.636 26.388 9.076  -3.446 0.986  10.013 H41  Q50 82 
Q50 H42  2H4  H 0 1 N N N 10.332 26.001 10.336 -4.266 0.438  8.531  H42  Q50 83 
Q50 H43A 3H4  H 0 0 N N N 11.120 24.790 9.174  -3.194 -0.671 9.418  H43A Q50 84 
Q50 H31A 1H3  H 0 0 N N N 8.522  24.193 8.391  -3.300 2.374  7.281  H31A Q50 85 
Q50 H32  2H3  H 0 1 N N N 7.971  25.460 9.619  -2.480 2.922  8.762  H32  Q50 86 
Q50 H33  3H3  H 0 1 N N N 7.554  25.451 7.818  -1.541 2.642  7.277  H33  Q50 87 
Q50 H21  1H2  H 0 1 N N N 8.479  27.904 7.622  -0.724 -0.294 9.412  H21  Q50 88 
Q50 H22  2H2  H 0 1 N N N 8.832  27.780 9.444  -0.036 1.084  8.522  H22  Q50 89 
Q50 H23A 3H2  H 0 0 N N N 10.034 28.281 8.116  -0.976 1.363  10.007 H23A Q50 90 
Q50 H101 1H10 H 0 0 N N N 12.095 23.160 2.458  1.123  -2.124 4.522  H101 Q50 91 
Q50 H102 2H10 H 0 0 N N N 12.048 24.835 2.705  2.162  -0.867 3.807  H102 Q50 92 
Q50 H12  H12  H 0 1 N N N 10.041 25.988 2.465  0.626  -2.121 6.898  H12  Q50 93 
Q50 H13  H13  H 0 1 N N N 7.565  26.096 2.142  1.375  -1.460 9.149  H13  Q50 94 
Q50 H14  H14  H 0 1 N N N 6.199  23.983 2.338  2.995  0.374  9.418  H14  Q50 95 
Q50 H15  H15  H 0 1 N N N 7.331  21.864 2.825  3.867  1.547  7.437  H15  Q50 96 
Q50 H16  H16  H 0 1 N N N 9.797  21.772 3.232  3.121  0.883  5.186  H16  Q50 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 
Q50 O49 C48  DOUB N N 1  
Q50 C48 N50  SING N N 2  
Q50 C48 C40  SING N N 3  
Q50 N50 H501 SING N N 4  
Q50 N50 H502 SING N N 5  
Q50 C40 C41  SING N N 6  
Q50 C40 N39  SING N N 7  
Q50 C40 H40  SING N N 8  
Q50 C41 C42  SING N N 9  
Q50 C41 H411 SING N N 10 
Q50 C41 H412 SING N N 11 
Q50 C42 C43  DOUB Y N 12 
Q50 C42 C47  SING Y N 13 
Q50 C43 C44  SING Y N 14 
Q50 C43 H43  SING N N 15 
Q50 C44 C45  DOUB Y N 16 
Q50 C44 H44  SING N N 17 
Q50 C45 C46  SING Y N 18 
Q50 C45 H45  SING N N 19 
Q50 C46 C47  DOUB Y N 20 
Q50 C46 H46  SING N N 21 
Q50 C47 H47  SING N N 22 
Q50 N39 C37  SING N N 23 
Q50 N39 H39  SING N N 24 
Q50 C37 O38  DOUB N N 25 
Q50 C37 C31  SING N N 26 
Q50 C31 C32  SING N N 27 
Q50 C31 N30  SING N N 28 
Q50 C31 H31  SING N N 29 
Q50 C32 C33  SING N N 30 
Q50 C32 H321 SING N N 31 
Q50 C32 H322 SING N N 32 
Q50 C33 C34  SING N N 33 
Q50 C33 H331 SING N N 34 
Q50 C33 H332 SING N N 35 
Q50 C34 O35  DOUB N N 36 
Q50 C34 N36  SING N N 37 
Q50 N36 H361 SING N N 38 
Q50 N36 H362 SING N N 39 
Q50 N30 C28  SING N N 40 
Q50 N30 H30  SING N N 41 
Q50 C28 O29  DOUB N N 42 
Q50 C28 C20  SING N N 43 
Q50 C20 C21  SING N N 44 
Q50 C20 C19  SING N N 45 
Q50 C20 H20  SING N N 46 
Q50 C21 C22  SING N N 47 
Q50 C21 H211 SING N N 48 
Q50 C21 H212 SING N N 49 
Q50 C22 C23  DOUB Y N 50 
Q50 C22 C27  SING Y N 51 
Q50 C23 C24  SING Y N 52 
Q50 C23 H23  SING N N 53 
Q50 C24 C25  DOUB Y N 54 
Q50 C24 H24  SING N N 55 
Q50 C25 C26  SING Y N 56 
Q50 C25 H25  SING N N 57 
Q50 C26 C27  DOUB Y N 58 
Q50 C26 H26  SING N N 59 
Q50 C27 H27  SING N N 60 
Q50 C19 C17  SING N N 61 
Q50 C19 H191 SING N N 62 
Q50 C19 H192 SING N N 63 
Q50 C17 O18  DOUB N N 64 
Q50 C17 C9   SING N N 65 
Q50 C9  N8   SING N N 66 
Q50 C9  C10  SING N N 67 
Q50 C9  H9   SING N N 68 
Q50 N8  C6   SING N N 69 
Q50 N8  HN8  SING N N 70 
Q50 C6  O7   DOUB N N 71 
Q50 C6  O5   SING N N 72 
Q50 O5  C1   SING N N 73 
Q50 C1  C4   SING N N 74 
Q50 C1  C3   SING N N 75 
Q50 C1  C2   SING N N 76 
Q50 C4  H41  SING N N 77 
Q50 C4  H42  SING N N 78 
Q50 C4  H43A SING N N 79 
Q50 C3  H31A SING N N 80 
Q50 C3  H32  SING N N 81 
Q50 C3  H33  SING N N 82 
Q50 C2  H21  SING N N 83 
Q50 C2  H22  SING N N 84 
Q50 C2  H23A SING N N 85 
Q50 C10 C11  SING N N 86 
Q50 C10 H101 SING N N 87 
Q50 C10 H102 SING N N 88 
Q50 C11 C12  DOUB Y N 89 
Q50 C11 C16  SING Y N 90 
Q50 C12 C13  SING Y N 91 
Q50 C12 H12  SING N N 92 
Q50 C13 C14  DOUB Y N 93 
Q50 C13 H13  SING N N 94 
Q50 C14 C15  SING Y N 95 
Q50 C14 H14  SING N N 96 
Q50 C15 C16  DOUB Y N 97 
Q50 C15 H15  SING N N 98 
Q50 C16 H16  SING N N 99 
# 
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 
Q50 SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3ccccc3 
Q50 InChI            InChI                1.02b 
;InChI=1/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1/f/h41-43H,39-40H2
;
Q50 InChIKey         InChI                1.02b DDOOHEYBNHOFCV-KIJZKTMHDY 
Q50 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O 
Q50 SMILES           CACTVS               3.341 CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O 
Q50 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N 
Q50 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)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 
Q50 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide                                                                   
Q50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate" 
# 
