data_0E2
# 
_chem_comp.id                                    0E2 
_chem_comp.name                                  N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H51 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-14 
_chem_comp.pdbx_modified_date                    2009-03-13 
_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                        617.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0E2 
_chem_comp.pdbx_model_coordinates_details        "not provided" 
_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        2Z3C 
_chem_comp.pdbx_subcomponent_list                "ACE VAL THR LEU MBN ECQ" 
_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 
0E2 C    C1  C 0 1 N N N 26.699 8.054  -5.405 -7.493 -1.732 0.243  C    ACE 1  
0E2 O    O1  O 0 1 N N N 25.815 8.460  -4.649 -8.094 -0.679 0.290  O    ACE 2  
0E2 CH3  C2  C 0 1 N N N 27.847 8.956  -5.828 -8.243 -3.034 0.356  CH3  ACE 3  
0E2 N    N1  N 0 1 N N N 26.736 6.812  -5.855 -6.155 -1.737 0.083  N    VAL 4  
0E2 CA   C3  C 0 1 N N S 25.609 5.899  -5.718 -5.426 -0.471 -0.033 CA   VAL 5  
0E2 C1   C4  C 0 1 N N N 25.721 5.004  -4.468 -4.141 -0.698 -0.786 C    VAL 6  
0E2 O1   O2  O 0 1 N N N 26.822 4.752  -3.975 -3.861 -1.808 -1.187 O    VAL 7  
0E2 CB   C5  C 0 1 N N N 25.502 5.093  -7.024 -5.111 0.066  1.364  CB   VAL 8  
0E2 CG1  C6  C 0 1 N N N 24.590 3.891  -6.903 -6.416 0.297  2.129  CG1  VAL 9  
0E2 CG2  C7  C 0 1 N N N 25.045 6.003  -8.137 -4.251 -0.950 2.118  CG2  VAL 10 
0E2 N1   N2  N 0 1 N N N 24.579 4.549  -3.945 -3.303 0.332  -1.015 N    THR 11 
0E2 CA1  C8  C 0 1 N N S 24.549 3.533  -2.891 -2.009 0.094  -1.659 CA   THR 12 
0E2 C2   C9  C 0 1 N N N 23.953 2.208  -3.415 -1.000 -0.324 -0.620 C    THR 13 
0E2 O2   O4  O 0 1 N N N 22.758 2.126  -3.685 -1.197 -0.075 0.551  O    THR 14 
0E2 CB1  C10 C 0 1 N N R 23.762 4.039  -1.634 -1.535 1.379  -2.341 CB   THR 15 
0E2 OG1  O5  O 0 1 N N N 24.262 5.321  -1.232 -1.358 2.402  -1.360 OG1  THR 16 
0E2 CG21 C11 C 0 0 N N N 23.910 3.036  -0.473 -2.579 1.828  -3.364 CG2  THR 17 
0E2 N2   N3  N 0 1 N N N 24.768 1.158  -3.567 0.120  -0.975 -0.991 N    LEU 18 
0E2 CA2  C12 C 0 1 N N S 24.163 -0.141 -3.928 1.100  -1.382 0.019  CA   LEU 19 
0E2 C3   C13 C 0 1 N N N 23.404 -0.703 -2.726 2.459  -1.507 -0.622 C    LEU 20 
0E2 O3   O7  O 0 1 N N N 23.922 -0.637 -1.607 2.595  -1.280 -1.805 O    LEU 21 
0E2 CB2  C14 C 0 1 N N N 25.106 -1.086 -4.666 0.690  -2.730 0.613  CB   LEU 22 
0E2 CG   C15 C 0 1 N N N 25.349 -0.549 -6.082 -0.630 -2.573 1.371  CG   LEU 23 
0E2 CD1  C16 C 0 1 N N N 26.714 0.140  -6.223 -1.104 -3.944 1.859  CD1  LEU 24 
0E2 CD2  C17 C 0 1 N N N 25.156 -1.561 -7.170 -0.423 -1.648 2.571  CD2  LEU 25 
0E2 C4   C18 C 0 1 N N N 23.226 6.319  -1.234 -0.344 3.354  -1.688 C    MBN 26 
0E2 C11  C19 C 0 1 Y N N 23.821 7.718  -1.080 -0.244 4.381  -0.590 C1   MBN 27 
0E2 C21  C20 C 0 1 Y N N 24.603 8.278  -2.093 0.616  4.176  0.472  C2   MBN 28 
0E2 C31  C21 C 0 1 Y N N 25.151 9.562  -1.943 0.707  5.119  1.480  C3   MBN 29 
0E2 C41  C22 C 0 1 Y N N 24.925 10.308 -0.782 -0.062 6.266  1.425  C4   MBN 30 
0E2 C5   C23 C 0 1 Y N N 24.144 9.752  0.242  -0.921 6.471  0.362  C5   MBN 31 
0E2 C6   C24 C 0 1 Y N N 23.600 8.464  0.092  -1.009 5.531  -0.647 C6   MBN 32 
0E2 OAD  O9  O 0 1 N N N 18.131 1.327  -2.067 6.867  0.119  2.731  OAD  ECQ 33 
0E2 CD21 C25 C 0 0 N N N 19.061 1.405  -1.267 6.612  0.639  1.666  CD2  ECQ 34 
0E2 CG3  C26 C 0 1 N N S 20.281 0.525  -1.250 5.660  0.076  0.633  CG   ECQ 35 
0E2 CD11 C27 C 0 0 N N N 20.691 0.651  0.228  6.000  0.852  -0.660 CD1  ECQ 36 
0E2 CAE  C28 C 0 1 N N N 20.243 2.046  0.693  6.610  2.154  -0.094 CAE  ECQ 37 
0E2 NAH  N4  N 0 1 N N N 19.170 2.281  -0.275 7.128  1.801  1.232  NAH  ECQ 38 
0E2 CB3  C29 C 0 1 N N N 20.034 -0.930 -1.640 5.905  -1.422 0.439  CB   ECQ 39 
0E2 CA3  C30 C 0 1 N N S 21.358 -1.713 -1.756 4.843  -1.995 -0.502 CA   ECQ 40 
0E2 N3   N5  N 0 1 N N N 22.120 -1.209 -2.897 3.522  -1.873 0.121  N    ECQ 41 
0E2 C7   C31 C 0 1 N N R 21.002 -3.144 -2.121 5.144  -3.470 -0.773 C    ECQ 42 
0E2 O4   O10 O 0 1 N N N 20.730 -3.926 -0.952 6.432  -3.589 -1.380 O    ECQ 43 
0E2 CMK  C32 C 0 1 N N N 22.047 -3.774 -3.041 4.082  -4.043 -1.713 CMK  ECQ 44 
0E2 H1   H2  H 0 1 N N N 27.766 9.174  -6.903 -9.308 -2.831 0.474  H1   ACE 45 
0E2 H2   H3  H 0 1 N N N 27.803 9.896  -5.259 -8.084 -3.624 -0.546 H2   ACE 46 
0E2 H3   H4  H 0 1 N N N 28.803 8.450  -5.628 -7.880 -3.588 1.222  H3   ACE 47 
0E2 H    H5  H 0 1 N N N 27.567 6.487  -6.306 -5.674 -2.578 0.045  H    VAL 48 
0E2 HA   H7  H 0 1 N N N 24.682 6.469  -5.560 -6.039 0.253  -0.570 HA   VAL 49 
0E2 HB   H8  H 0 1 N N N 26.502 4.695  -7.252 -4.569 1.008  1.278  HB   VAL 50 
0E2 HG11 H9  H 0 0 N N N 24.369 3.496  -7.905 -6.957 -0.645 2.215  HG11 VAL 51 
0E2 HG12 H10 H 0 0 N N N 25.086 3.113  -6.304 -6.190 0.679  3.125  HG12 VAL 52 
0E2 HG13 H11 H 0 0 N N N 23.652 4.191  -6.412 -7.028 1.021  1.592  HG13 VAL 53 
0E2 HG21 H12 H 0 0 N N N 24.934 7.027  -7.752 -3.321 -1.115 1.574  HG21 VAL 54 
0E2 HG22 H13 H 0 0 N N N 25.790 5.995  -8.946 -4.025 -0.568 3.114  HG22 VAL 55 
0E2 HG23 H14 H 0 0 N N N 24.078 5.650  -8.525 -4.792 -1.892 2.205  HG23 VAL 56 
0E2 H4   H16 H 0 1 N N N 23.713 4.916  -4.286 -3.557 1.231  -0.753 H    THR 57 
0E2 HA1  H18 H 0 1 N N N 25.588 3.343  -2.583 -2.112 -0.695 -2.403 HA   THR 58 
0E2 HB1  H19 H 0 1 N N N 22.697 4.128  -1.894 -0.587 1.194  -2.847 HB   THR 59 
0E2 HG24 H21 H 0 0 N N N 23.945 2.012  -0.874 -3.527 2.014  -2.859 HG21 THR 60 
0E2 HG25 H22 H 0 0 N N N 24.839 3.246  0.077  -2.242 2.744  -3.851 HG22 THR 61 
0E2 HG26 H23 H 0 0 N N N 23.051 3.133  0.207  -2.714 1.048  -4.113 HG23 THR 62 
0E2 H5   H25 H 0 1 N N N 25.756 1.249  -3.440 0.277  -1.174 -1.928 H    LEU 63 
0E2 HA2  H27 H 0 1 N N N 23.404 0.013  -4.709 1.139  -0.632 0.809  HA   LEU 64 
0E2 HB2  H28 H 0 1 N N N 26.062 -1.148 -4.126 0.565  -3.458 -0.189 HB2  LEU 65 
0E2 HB3  H29 H 0 1 N N N 24.656 -2.088 -4.722 1.464  -3.075 1.299  HB3  LEU 66 
0E2 HG   H30 H 0 1 N N N 24.561 0.206  -6.220 -1.381 -2.145 0.707  HG   LEU 67 
0E2 HD11 H31 H 0 0 N N N 26.934 0.305  -7.288 -0.353 -4.372 2.523  HD11 LEU 68 
0E2 HD12 H32 H 0 0 N N N 26.692 1.107  -5.699 -2.045 -3.832 2.398  HD12 LEU 69 
0E2 HD13 H33 H 0 0 N N N 27.494 -0.498 -5.782 -1.252 -4.603 1.004  HD13 LEU 70 
0E2 HD21 H34 H 0 0 N N N 25.109 -1.050 -8.143 0.328  -2.076 3.235  HD21 LEU 71 
0E2 HD22 H35 H 0 0 N N N 26.000 -2.267 -7.168 -0.085 -0.672 2.223  HD22 LEU 72 
0E2 HD23 H36 H 0 0 N N N 24.218 -2.109 -6.998 -1.363 -1.536 3.111  HD23 LEU 73 
0E2 H2A  H39 H 0 1 N N N 22.540 6.126  -0.396 0.613  2.843  -1.795 H2A  MBN 74 
0E2 H3A  H40 H 0 1 N N N 22.687 6.267  -2.192 -0.599 3.848  -2.625 H3A  MBN 75 
0E2 H21  H41 H 0 1 N N N 24.788 7.719  -2.999 1.217  3.280  0.516  H2   MBN 76 
0E2 H31  H42 H 0 1 N N N 25.755 9.979  -2.735 1.379  4.958  2.310  H3   MBN 77 
0E2 H41  H43 H 0 1 N N N 25.345 11.297 -0.675 0.009  7.002  2.212  H4   MBN 78 
0E2 H51  H44 H 0 1 N N N 23.960 10.313 1.146  -1.522 7.368  0.319  H5   MBN 79 
0E2 H6   H45 H 0 1 N N N 23.004 8.042  0.888  -1.679 5.693  -1.480 H6   MBN 80 
0E2 HA3  H48 H 0 1 N N N 21.925 -1.624 -0.818 4.854  -1.443 -1.441 HA   ECQ 81 
0E2 HMK1 H49 H 0 0 N N N 21.613 -3.925 -4.040 4.093  -3.491 -2.653 HMK1 ECQ 82 
0E2 HMK2 H50 H 0 0 N N N 22.918 -3.107 -3.117 4.297  -5.094 -1.907 HMK2 ECQ 83 
0E2 HMK3 H51 H 0 0 N N N 22.362 -4.743 -2.628 3.100  -3.952 -1.250 HMK3 ECQ 84 
0E2 HB11 H52 H 0 0 N N N 19.408 -1.403 -0.869 6.894  -1.575 0.007  HB1  ECQ 85 
0E2 HB21 H53 H 0 0 N N N 19.533 -0.947 -2.619 5.847  -1.928 1.403  HB2  ECQ 86 
0E2 HG1  H54 H 0 1 N N N 21.035 0.831  -1.990 4.626  0.257  0.928  HG   ECQ 87 
0E2 HAH  H55 H 0 1 N N N 18.551 3.062  -0.193 7.764  2.337  1.732  HAH  ECQ 88 
0E2 HAE1 H56 H 0 0 N N N 19.893 2.061  1.736  7.417  2.503  -0.738 HAE1 ECQ 89 
0E2 HAE2 H57 H 0 0 N N N 21.034 2.810  0.709  5.841  2.922  -0.003 HAE2 ECQ 90 
0E2 HD14 H58 H 0 0 N N N 20.202 -0.129 0.830  6.730  0.309  -1.260 HD11 ECQ 91 
0E2 HD15 H59 H 0 0 N N N 21.777 0.525  0.348  5.100  1.061  -1.238 HD12 ECQ 92 
0E2 H7   H60 H 0 1 N N N 20.069 -3.123 -2.703 5.133  -4.022 0.167  H    ECQ 93 
0E2 HO   H61 H 0 1 N N N 20.670 -4.843 -1.191 6.515  -3.122 -2.222 HO   ECQ 94 
0E2 HN3  HN3 H 0 1 N N N 21.714 -1.228 -3.810 3.414  -2.055 1.067  HN3  0E2 95 
# 
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 
0E2 C    O    DOUB N N 1  
0E2 C    CH3  SING N N 2  
0E2 CH3  H1   SING N N 3  
0E2 CH3  H2   SING N N 4  
0E2 CH3  H3   SING N N 5  
0E2 N    CA   SING N N 6  
0E2 N    H    SING N N 7  
0E2 CA   C1   SING N N 8  
0E2 CA   CB   SING N N 9  
0E2 CA   HA   SING N N 10 
0E2 C1   O1   DOUB N N 11 
0E2 CB   CG1  SING N N 12 
0E2 CB   CG2  SING N N 13 
0E2 CB   HB   SING N N 14 
0E2 CG1  HG11 SING N N 15 
0E2 CG1  HG12 SING N N 16 
0E2 CG1  HG13 SING N N 17 
0E2 CG2  HG21 SING N N 18 
0E2 CG2  HG22 SING N N 19 
0E2 CG2  HG23 SING N N 20 
0E2 N1   CA1  SING N N 21 
0E2 N1   H4   SING N N 22 
0E2 CA1  C2   SING N N 23 
0E2 CA1  CB1  SING N N 24 
0E2 CA1  HA1  SING N N 25 
0E2 C2   O2   DOUB N N 26 
0E2 CB1  OG1  SING N N 27 
0E2 CB1  CG21 SING N N 28 
0E2 CB1  HB1  SING N N 29 
0E2 CG21 HG24 SING N N 30 
0E2 CG21 HG25 SING N N 31 
0E2 CG21 HG26 SING N N 32 
0E2 N2   CA2  SING N N 33 
0E2 N2   H5   SING N N 34 
0E2 CA2  C3   SING N N 35 
0E2 CA2  CB2  SING N N 36 
0E2 CA2  HA2  SING N N 37 
0E2 C3   O3   DOUB N N 38 
0E2 CB2  CG   SING N N 39 
0E2 CB2  HB2  SING N N 40 
0E2 CB2  HB3  SING N N 41 
0E2 CG   CD1  SING N N 42 
0E2 CG   CD2  SING N N 43 
0E2 CG   HG   SING N N 44 
0E2 CD1  HD11 SING N N 45 
0E2 CD1  HD12 SING N N 46 
0E2 CD1  HD13 SING N N 47 
0E2 CD2  HD21 SING N N 48 
0E2 CD2  HD22 SING N N 49 
0E2 CD2  HD23 SING N N 50 
0E2 C4   C11  SING N N 51 
0E2 C4   H2A  SING N N 52 
0E2 C4   H3A  SING N N 53 
0E2 C11  C21  DOUB N N 54 
0E2 C11  C6   SING N N 55 
0E2 C21  C31  SING N N 56 
0E2 C21  H21  SING N N 57 
0E2 C31  C41  DOUB N N 58 
0E2 C31  H31  SING Y N 59 
0E2 C41  C5   SING Y N 60 
0E2 C41  H41  SING Y N 61 
0E2 C5   C6   DOUB N N 62 
0E2 C5   H51  SING Y N 63 
0E2 C6   H6   SING N N 64 
0E2 OAD  CD21 DOUB Y N 65 
0E2 CD21 CG3  SING N N 66 
0E2 CD21 NAH  SING Y N 67 
0E2 CG3  CB3  SING N N 68 
0E2 CG3  HG1  SING N N 69 
0E2 CG3  CD11 SING N N 70 
0E2 CD11 CAE  SING N N 71 
0E2 CD11 HD14 SING N N 72 
0E2 CD11 HD15 SING N N 73 
0E2 CAE  NAH  SING N N 74 
0E2 CAE  HAE1 SING N N 75 
0E2 CAE  HAE2 SING N N 76 
0E2 NAH  HAH  SING N N 77 
0E2 CB3  CA3  SING N N 78 
0E2 CB3  HB11 SING N N 79 
0E2 CB3  HB21 SING N N 80 
0E2 CA3  N3   SING N N 81 
0E2 CA3  HA3  SING N N 82 
0E2 CA3  C7   SING N N 83 
0E2 C7   O4   SING N N 84 
0E2 C7   CMK  SING N N 85 
0E2 C7   H7   SING N N 86 
0E2 O4   HO   SING N N 87 
0E2 CMK  HMK1 SING N N 88 
0E2 CMK  HMK2 SING N N 89 
0E2 CMK  HMK3 SING N N 90 
0E2 C    N    SING N N 91 
0E2 C1   N1   SING N N 92 
0E2 C2   N2   SING N N 93 
0E2 OG1  C4   SING N N 94 
0E2 C3   N3   SING N N 95 
0E2 HN3  N3   SING N N 96 
# 
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 
0E2 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)CC(C)C)C(OCc2ccccc2)C)C(C)C)C 
0E2 InChI            InChI                1.02b 
;InChI=1/C32H51N5O7/c1-18(2)15-26(30(41)35-25(20(5)38)16-24-13-14-33-29(24)40)36-32(43)28(21(6)44-17-23-11-9-8-10-12-23)37-31(42)27(19(3)4)34-22(7)39/h8-12,18-21,24-28,38H,13-17H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t20-,21-,24+,25+,26+,27+,28+/m1/s1/f/h33-37H
;
0E2 InChIKey         InChI                1.02b MLRKKMKXHXLXOU-WQYMCSSSDD 
0E2 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C)O 
0E2 SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(C)=O)C(C)C)[CH](C)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](C)O 
0E2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)C 
0E2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C(C(C)OCc2ccccc2)NC(=O)C(C(C)C)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 
0E2 "SYSTEMATIC NAME" ACDLabs              10.04 N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1S,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide                                                              
0E2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-phenylmethoxy-butanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-pentanamide 
# 
