data_ZU3
# 
_chem_comp.id                                    ZU3 
_chem_comp.name                                  N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H49 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-30 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        615.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZU3 
_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        2ZU3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ZU3 C1   C1   C 0 1 Y N N 15.367 15.991 29.124 8.952  -2.471 0.001  C1   ZU3 1  
ZU3 C2   C2   C 0 1 Y N N 16.497 15.166 29.636 7.861  -1.865 0.595  C2   ZU3 2  
ZU3 C4   C4   C 0 1 Y N N 16.272 14.192 30.590 6.645  -2.522 0.640  C4   ZU3 3  
ZU3 C6   C6   C 0 1 Y N N 14.904 13.968 31.111 6.521  -3.784 0.090  C6   ZU3 4  
ZU3 C8   C8   C 0 1 Y N N 13.877 14.723 30.645 7.611  -4.390 -0.505 C8   ZU3 5  
ZU3 C10  C10  C 0 1 Y N N 14.109 15.779 29.607 8.828  -3.734 -0.548 C10  ZU3 6  
ZU3 C13  C13  C 0 1 N N N 17.406 13.332 31.121 5.456  -1.861 1.288  C13  ZU3 7  
ZU3 O15  O15  O 0 1 N N N 18.250 12.850 30.028 4.729  -1.091 0.295  O15  ZU3 8  
ZU3 C17  C17  C 0 1 N N N 17.553 11.985 29.158 3.631  -0.434 0.715  C17  ZU3 9  
ZU3 O19  O19  O 0 1 N N N 17.447 12.309 27.960 3.290  -0.503 1.879  O19  ZU3 10 
ZU3 N21  N21  N 0 1 N N N 16.914 10.824 29.743 2.910  0.299  -0.157 N21  ZU3 11 
ZU3 C23  C23  C 0 1 N N S 16.028 9.839  29.125 1.657  0.925  0.273  C23  ZU3 12 
ZU3 C25  C25  C 0 1 N N N 14.631 9.962  29.765 1.394  2.172  -0.572 C25  ZU3 13 
ZU3 N27  N27  N 0 1 N N N 14.670 9.973  31.269 2.539  3.080  -0.473 N27  ZU3 14 
ZU3 C29  C29  C 0 1 N N N 15.320 8.923  32.044 2.576  4.202  -1.219 C29  ZU3 15 
ZU3 C31  C31  C 0 1 N N N 16.079 9.933  27.588 0.522  -0.051 0.097  C31  ZU3 16 
ZU3 N33  N33  N 0 1 N N N 15.327 10.927 26.794 -0.733 0.309  0.429  N33  ZU3 17 
ZU3 O35  O35  O 0 1 N N N 16.852 9.169  27.051 0.738  -1.160 -0.345 O35  ZU3 18 
ZU3 C37  C37  C 0 1 N N S 15.440 10.388 25.315 -1.837 -0.640 0.258  C37  ZU3 19 
ZU3 C39  C39  C 0 1 N N N 16.767 10.783 24.661 -3.129 0.118  0.096  C39  ZU3 20 
ZU3 C41  C41  C 0 1 N N N 14.313 11.097 24.683 -1.927 -1.545 1.488  C41  ZU3 21 
ZU3 O43  O43  O 0 1 N N N 15.869 7.985  31.452 1.661  4.460  -1.973 O43  ZU3 22 
ZU3 C45  C45  C 0 1 N N N 15.331 8.945  33.581 3.754  5.136  -1.117 C45  ZU3 23 
ZU3 O47  O47  O 0 1 N N N 17.672 11.599 24.818 -3.129 1.331  0.121  O47  ZU3 24 
ZU3 N49  N49  N 0 1 N N N 17.040 9.622  23.830 -4.286 -0.552 -0.077 N49  ZU3 25 
ZU3 C51  C51  C 0 1 N N N 12.727 11.006 24.877 -0.665 -2.405 1.582  C51  ZU3 26 
ZU3 C53  C53  C 0 1 N N N 12.016 11.787 23.779 -0.698 -3.219 2.877  C53  ZU3 27 
ZU3 C55  C55  C 0 1 N N N 11.873 9.786  25.229 -0.605 -3.355 0.384  C55  ZU3 28 
ZU3 C57  C57  C 0 1 N N R 18.369 9.468  23.171 -5.543 0.184  -0.235 C57  ZU3 29 
ZU3 C59  C59  C 0 1 N N N 19.189 8.352  23.893 -6.545 -0.677 -1.006 C59  ZU3 30 
ZU3 C61  C61  C 0 1 N N S 19.684 8.665  25.327 -6.030 -0.908 -2.428 C61  ZU3 31 
ZU3 C63  C63  C 0 1 N N N 18.158 9.147  21.668 -6.114 0.520  1.144  C63  ZU3 32 
ZU3 C65  C65  C 0 1 N N N 20.641 7.671  25.819 -4.776 -1.753 -2.407 C65  ZU3 33 
ZU3 O66  O66  O 0 1 N N N 20.712 6.494  25.416 -3.670 -1.348 -2.118 O66  ZU3 34 
ZU3 N69  N69  N 0 1 N N N 21.479 8.236  26.823 -5.065 -3.020 -2.753 N69  ZU3 35 
ZU3 C71  C71  C 0 1 N N N 21.079 9.657  27.013 -6.497 -3.182 -3.031 C71  ZU3 36 
ZU3 C73  C73  C 0 1 N N N 20.496 9.964  25.605 -7.041 -1.752 -3.239 C73  ZU3 37 
ZU3 C76  C76  C 0 1 N N N 13.944 8.590  34.166 3.547  6.323  -2.061 C76  ZU3 38 
ZU3 C78  C78  C 0 1 N N N 15.786 10.354 34.071 3.879  5.644  0.320  C78  ZU3 39 
ZU3 C80  C80  C 0 1 N N N 16.384 7.945  34.127 5.032  4.390  -1.508 C80  ZU3 40 
ZU3 C82  C82  C 0 1 N N N 17.377 10.294 20.978 -5.169 1.482  1.867  C82  ZU3 41 
ZU3 C84  C84  C 0 1 N N N 18.307 11.384 20.447 -5.731 1.812  3.226  C84  ZU3 42 
ZU3 C86  C86  C 0 1 N N N 17.773 12.777 20.178 -4.986 2.746  4.143  C86  ZU3 43 
ZU3 O88  O88  O 0 1 N N N 19.506 11.138 20.227 -6.780 1.328  3.579  O88  ZU3 44 
ZU3 H1   H1   H 0 1 N N N 15.542 16.751 28.377 9.901  -1.957 -0.038 H1   ZU3 45 
ZU3 H2   H2   H 0 1 N N N 17.496 15.330 29.260 7.959  -0.879 1.025  H2   ZU3 46 
ZU3 H6   H6   H 0 1 N N N 14.725 13.208 31.857 5.571  -4.297 0.126  H6   ZU3 47 
ZU3 H8   H8   H 0 1 N N N 12.880 14.561 31.027 7.514  -5.376 -0.934 H8   ZU3 48 
ZU3 H10  H10  H 0 1 N N N 13.282 16.371 29.242 9.680  -4.207 -1.013 H10  ZU3 49 
ZU3 H13  H13  H 0 1 N N N 18.019 13.932 31.809 4.800  -2.624 1.708  H13  ZU3 50 
ZU3 H13A H13A H 0 0 N N N 16.976 12.465 31.643 5.797  -1.198 2.083  H13A ZU3 51 
ZU3 HN21 HN21 H 0 0 N N N 17.107 10.674 30.713 3.221  0.412  -1.069 HN21 ZU3 52 
ZU3 H23  H23  H 0 1 N N N 16.365 8.811  29.326 1.734  1.207  1.323  H23  ZU3 53 
ZU3 H25  H25  H 0 1 N N N 14.177 10.904 29.425 1.249  1.882  -1.613 H25  ZU3 54 
ZU3 H25A H25A H 0 0 N N N 14.048 9.082  29.456 0.498  2.676  -0.208 H25A ZU3 55 
ZU3 HN27 HN27 H 0 0 N N N 14.233 10.730 31.756 3.271  2.874  0.129  HN27 ZU3 56 
ZU3 HN33 HN33 H 0 0 N N N 14.857 11.748 27.118 -0.906 1.196  0.783  HN33 ZU3 57 
ZU3 H37  H37  H 0 1 N N N 15.409 9.292  25.233 -1.658 -1.248 -0.629 H37  ZU3 58 
ZU3 H41  H41  H 0 1 N N N 14.522 12.146 24.940 -2.016 -0.932 2.385  H41  ZU3 59 
ZU3 H41A H41A H 0 0 N N N 14.359 10.582 23.712 -2.801 -2.190 1.401  H41A ZU3 60 
ZU3 HN49 HN49 H 0 0 N N N 16.335 8.925  23.700 -4.286 -1.522 -0.097 HN49 ZU3 61 
ZU3 H51  H51  H 0 1 N N N 12.784 11.389 25.907 0.214  -1.761 1.580  H51  ZU3 62 
ZU3 H53  H53  H 0 1 N N N 11.845 12.820 24.115 -1.577 -3.863 2.879  H53  ZU3 63 
ZU3 H53A H53A H 0 0 N N N 12.639 11.795 22.873 0.201  -3.832 2.944  H53A ZU3 64 
ZU3 H53B H53B H 0 0 N N N 11.051 11.309 23.556 -0.741 -2.542 3.730  H53B ZU3 65 
ZU3 H55  H55  H 0 1 N N N 11.668 9.206  24.317 -1.484 -3.999 0.386  H55  ZU3 66 
ZU3 H55A H55A H 0 0 N N N 12.414 9.156  25.951 -0.581 -2.775 -0.539 H55A ZU3 67 
ZU3 H55B H55B H 0 0 N N N 10.923 10.119 25.672 0.294  -3.967 0.451  H55B ZU3 68 
ZU3 H57  H57  H 0 1 N N N 18.943 10.403 23.245 -5.357 1.106  -0.785 H57  ZU3 69 
ZU3 H59  H59  H 0 1 N N N 18.540 7.467  23.961 -6.663 -1.636 -0.502 H59  ZU3 70 
ZU3 H59A H59A H 0 0 N N N 20.101 8.224  23.291 -7.507 -0.166 -1.047 H59A ZU3 71 
ZU3 H61  H61  H 0 1 N N N 18.694 8.719  25.803 -5.840 0.044  -2.924 H61  ZU3 72 
ZU3 H63  H63  H 0 1 N N N 19.138 9.033  21.181 -7.091 0.988  1.029  H63  ZU3 73 
ZU3 H63A H63A H 0 0 N N N 17.580 8.215  21.578 -6.216 -0.396 1.727  H63A ZU3 74 
ZU3 HN69 HN69 H 0 0 N N N 22.209 7.761  27.314 -4.412 -3.734 -2.811 HN69 ZU3 75 
ZU3 H71  H71  H 0 1 N N N 20.340 9.787  27.817 -6.641 -3.776 -3.934 H71  ZU3 76 
ZU3 H71A H71A H 0 0 N N N 21.893 10.326 27.329 -6.994 -3.656 -2.185 H71A ZU3 77 
ZU3 H73  H73  H 0 1 N N N 21.282 10.135 24.855 -8.047 -1.654 -2.831 H73  ZU3 78 
ZU3 H73A H73A H 0 0 N N N 19.898 10.886 25.558 -7.022 -1.476 -4.294 H73A ZU3 79 
ZU3 H76  H76  H 0 1 N N N 14.018 8.506  35.260 2.637  6.854  -1.783 H76  ZU3 80 
ZU3 H76A H76A H 0 0 N N N 13.224 9.380  33.907 4.400  6.998  -1.987 H76A ZU3 81 
ZU3 H76B H76B H 0 0 N N N 13.604 7.632  33.747 3.458  5.961  -3.085 H76B ZU3 82 
ZU3 H78  H78  H 0 1 N N N 15.893 10.345 35.166 4.027  4.799  0.993  H78  ZU3 83 
ZU3 H78A H78A H 0 0 N N N 16.752 10.608 33.610 4.732  6.320  0.394  H78A ZU3 84 
ZU3 H78B H78B H 0 0 N N N 15.034 11.103 33.783 2.969  6.175  0.599  H78B ZU3 85 
ZU3 H80  H80  H 0 1 N N N 17.111 7.708  33.336 4.942  4.029  -2.532 H80  ZU3 86 
ZU3 H80A H80A H 0 0 N N N 16.908 8.395  34.983 5.884  5.066  -1.434 H80A ZU3 87 
ZU3 H80B H80B H 0 0 N N N 15.880 7.022  34.450 5.179  3.545  -0.836 H80B ZU3 88 
ZU3 H82  H82  H 0 1 N N N 16.810 9.874  20.134 -4.192 1.013  1.983  H82  ZU3 89 
ZU3 H82A H82A H 0 0 N N N 16.711 10.750 21.725 -5.066 2.397  1.284  H82A ZU3 90 
ZU3 H86  H86  H 0 1 N N N 17.644 13.311 21.131 -5.311 3.771  3.961  H86  ZU3 91 
ZU3 H86A H86A H 0 0 N N N 18.485 13.326 19.544 -5.191 2.479  5.180  H86A ZU3 92 
ZU3 H86B H86B H 0 0 N N N 16.803 12.705 19.664 -3.915 2.665  3.952  H86B ZU3 93 
# 
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 
ZU3 C1  C2   DOUB Y N 1  
ZU3 C1  C10  SING Y N 2  
ZU3 C2  C4   SING N N 3  
ZU3 C4  C6   DOUB Y N 4  
ZU3 C4  C13  SING N N 5  
ZU3 C6  C8   SING Y N 6  
ZU3 C8  C10  DOUB N N 7  
ZU3 C13 O15  SING Y N 8  
ZU3 O15 C17  SING N N 9  
ZU3 C17 O19  DOUB Y N 10 
ZU3 C17 N21  SING N N 11 
ZU3 N21 C23  SING N N 12 
ZU3 C23 C25  SING N N 13 
ZU3 C23 C31  SING N N 14 
ZU3 C25 N27  SING N N 15 
ZU3 N27 C29  SING N N 16 
ZU3 C29 O43  DOUB N N 17 
ZU3 C29 C45  SING N N 18 
ZU3 C31 N33  SING N N 19 
ZU3 C31 O35  DOUB N N 20 
ZU3 N33 C37  SING N N 21 
ZU3 C37 C39  SING N N 22 
ZU3 C37 C41  SING N N 23 
ZU3 C39 O47  DOUB N N 24 
ZU3 C39 N49  SING N N 25 
ZU3 C41 C51  SING N N 26 
ZU3 C45 C76  SING N N 27 
ZU3 C45 C78  SING N N 28 
ZU3 C45 C80  SING N N 29 
ZU3 N49 C57  SING N N 30 
ZU3 C51 C53  SING N N 31 
ZU3 C51 C55  SING N N 32 
ZU3 C57 C59  SING N N 33 
ZU3 C57 C63  SING N N 34 
ZU3 C59 C61  SING N N 35 
ZU3 C61 C65  SING N N 36 
ZU3 C61 C73  SING N N 37 
ZU3 C63 C82  SING N N 38 
ZU3 C65 O66  DOUB N N 39 
ZU3 C65 N69  SING N N 40 
ZU3 N69 C71  SING N N 41 
ZU3 C71 C73  SING N N 42 
ZU3 C82 C84  SING N N 43 
ZU3 C84 C86  SING N N 44 
ZU3 C84 O88  DOUB N N 45 
ZU3 C1  H1   SING N N 46 
ZU3 C2  H2   SING N N 47 
ZU3 C6  H6   SING N N 48 
ZU3 C8  H8   SING N N 49 
ZU3 C10 H10  SING N N 50 
ZU3 C13 H13  SING N N 51 
ZU3 C13 H13A SING N N 52 
ZU3 N21 HN21 SING N N 53 
ZU3 C23 H23  SING N N 54 
ZU3 C25 H25  SING N N 55 
ZU3 C25 H25A SING N N 56 
ZU3 N27 HN27 SING N N 57 
ZU3 N33 HN33 SING N N 58 
ZU3 C37 H37  SING N N 59 
ZU3 C41 H41  SING N N 60 
ZU3 C41 H41A SING N N 61 
ZU3 N49 HN49 SING N N 62 
ZU3 C51 H51  SING N N 63 
ZU3 C53 H53  SING N N 64 
ZU3 C53 H53A SING N N 65 
ZU3 C53 H53B SING N N 66 
ZU3 C55 H55  SING N N 67 
ZU3 C55 H55A SING N N 68 
ZU3 C55 H55B SING N N 69 
ZU3 C57 H57  SING N N 70 
ZU3 C59 H59  SING N N 71 
ZU3 C59 H59A SING N N 72 
ZU3 C61 H61  SING N N 73 
ZU3 C63 H63  SING N N 74 
ZU3 C63 H63A SING N N 75 
ZU3 N69 HN69 SING N N 76 
ZU3 C71 H71  SING N N 77 
ZU3 C71 H71A SING N N 78 
ZU3 C73 H73  SING N N 79 
ZU3 C73 H73A SING N N 80 
ZU3 C76 H76  SING N N 81 
ZU3 C76 H76A SING N N 82 
ZU3 C76 H76B SING N N 83 
ZU3 C78 H78  SING N N 84 
ZU3 C78 H78A SING N N 85 
ZU3 C78 H78B SING N N 86 
ZU3 C80 H80  SING N N 87 
ZU3 C80 H80A SING N N 88 
ZU3 C80 H80B SING N N 89 
ZU3 C82 H82  SING N N 90 
ZU3 C82 H82A SING N N 91 
ZU3 C86 H86  SING N N 92 
ZU3 C86 H86A SING N N 93 
ZU3 C86 H86B SING N N 94 
# 
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 
ZU3 SMILES           ACDLabs              10.04 O=C(NCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)C(C)(C)C 
ZU3 InChI            InChI                1.02b 
;InChI=1/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1/f/h33-37H
;
ZU3 InChIKey         InChI                1.02b IEQRDAZPCPYZAJ-CSDRSZGQDG 
ZU3 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]2CCNC2=O 
ZU3 SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(C)=O)C[CH]2CCNC2=O 
ZU3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@H](CCC(=O)C)C[C@@H]1CCNC1=O)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2 
ZU3 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(CCC(=O)C)CC1CCNC1=O)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2 
# 
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 
ZU3 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide                                                
ZU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-3-(2,2-dimethylpropanoylamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl]amino]pentan-2-yl]amino]-1-oxo-propan-2-yl]carbamate" 
# 
