data_0EZ
# 
_chem_comp.id                                    0EZ 
_chem_comp.name                                  "tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H48 N4 O6" 
_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                    2009-03-18
_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                        596.757 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0EZ 
_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        1MTR 
_chem_comp.pdbx_subcomponent_list                "BOC PR0 TYR ILE 0D8" 
_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 
0EZ O1   O1  O 0 1 N N N 3.812  -0.151  12.128 5.846  -0.878 0.217  O1   BOC 1  
0EZ C    C1  C 0 1 N N N 3.839  1.070   12.419 5.499  -0.683 -0.931 C    BOC 2  
0EZ O2   O2  O 0 1 N N N 2.846  1.907   12.139 6.344  -0.948 -1.944 O2   BOC 3  
0EZ CT   C2  C 0 1 N N N 1.609  1.362   11.669 7.654  -1.466 -1.591 CT   BOC 4  
0EZ C1   C3  C 0 1 N N N 1.066  0.359   12.657 7.494  -2.785 -0.833 C1   BOC 5  
0EZ C2   C4  C 0 1 N N N 0.650  2.515   11.579 8.468  -1.705 -2.865 C2   BOC 6  
0EZ C3   C5  C 0 1 N N N 1.815  0.746   10.269 8.381  -0.453 -0.705 C3   BOC 7  
0EZ N    N1  N 0 1 N N N 4.892  1.641   12.992 4.265  -0.205 -1.190 N    PR0 8  
0EZ CA   C6  C 0 1 N N S 6.086  0.898   13.394 3.343  0.078  -0.087 CA   PR0 9  
0EZ C4   C7  C 0 1 N N R 6.025  0.540   14.867 1.902  -0.004 -0.594 C    PR0 10 
0EZ OXT  O4  O 0 1 N N N 7.214  -0.158  15.210 1.674  1.030  -1.553 OXT  PR0 11 
0EZ CB   C8  C 0 1 N N N 7.325  1.731   13.147 3.613  1.483  0.455  CB   PR0 12 
0EZ CG   C9  C 0 1 Y N N 7.517  2.083   11.738 4.990  1.530  1.065  CG   PR0 13 
0EZ CD1  C10 C 0 1 Y N N 7.852  1.103   10.818 6.080  1.872  0.287  CD1  PR0 14 
0EZ CD2  C11 C 0 1 Y N N 7.277  3.381   11.300 5.163  1.237  2.405  CD2  PR0 15 
0EZ CE1  C12 C 0 1 Y N N 7.934  1.407   9.477  7.343  1.915  0.846  CE1  PR0 16 
0EZ CE2  C13 C 0 1 Y N N 7.359  3.695   9.959  6.426  1.279  2.965  CE2  PR0 17 
0EZ CZ   C14 C 0 1 Y N N 7.686  2.701   9.042  7.517  1.616  2.185  CZ   PR0 18 
0EZ CM   C15 C 0 1 N N N 4.826  -0.350  15.162 0.937  0.168  0.581  CM   PR0 19 
0EZ N1   N2  N 0 1 N N N 4.980  -0.749  16.565 -0.442 -0.030 0.116  N    TYR 20 
0EZ CA1  C16 C 0 1 N N S 4.733  -2.185  16.866 -1.390 0.039  1.236  CA   TYR 21 
0EZ C5   C17 C 0 1 N N N 5.727  -3.184  16.261 -2.672 -0.655 0.853  C    TYR 22 
0EZ O    O5  O 0 1 N N N 5.938  -3.213  15.043 -3.728 -0.317 1.345  O    TYR 23 
0EZ CB1  C18 C 0 1 N N N 3.307  -2.601  16.485 -1.686 1.504  1.565  CB   TYR 24 
0EZ CG1  C19 C 0 1 Y N N 3.088  -4.088  16.588 -2.962 1.919  0.878  CG   TYR 25 
0EZ CD11 C20 C 0 0 Y N N 3.043  -4.729  17.840 -4.184 1.567  1.420  CD1  TYR 26 
0EZ CD21 C21 C 0 0 Y N N 3.069  -4.882  15.437 -2.909 2.653  -0.293 CD2  TYR 27 
0EZ CE11 C22 C 0 0 Y N N 3.007  -6.103  17.928 -5.355 1.938  0.788  CE1  TYR 28 
0EZ CE21 C23 C 0 0 Y N N 3.027  -6.265  15.516 -4.076 3.027  -0.929 CE2  TYR 29 
0EZ CZ1  C24 C 0 1 Y N N 3.006  -6.870  16.757 -5.304 2.665  -0.393 CZ   TYR 30 
0EZ OH   O6  O 0 1 N N N 3.018  -8.249  16.778 -6.455 3.013  -1.027 OH   TYR 31 
0EZ N2   N3  N 0 1 N N N 6.302  -4.005  17.141 -2.623 -1.675 -0.061 N    ILE 32 
0EZ CA2  C25 C 0 1 N N S 7.239  -5.100  16.804 -3.945 -2.282 -0.365 CA   ILE 33 
0EZ C6   C26 C 0 1 N N N 6.869  -6.158  17.847 -4.775 -1.266 -1.106 C    ILE 34 
0EZ O3   O8  O 0 1 N N N 6.850  -5.873  19.059 -4.269 -0.249 -1.529 O    ILE 35 
0EZ CB2  C27 C 0 1 N N S 8.739  -4.777  17.039 -4.646 -2.669 0.939  CB   ILE 36 
0EZ CG11 C28 C 0 0 N N N 9.222  -3.621  16.161 -3.712 -3.539 1.782  CG1  ILE 37 
0EZ CG2  C29 C 0 1 N N N 9.576  -6.027  16.773 -5.922 -3.451 0.619  CG2  ILE 38 
0EZ CD12 C30 C 0 0 N N N 9.703  -4.059  14.843 -4.367 -3.830 3.134  CD1  ILE 39 
0EZ N3   N4  N 0 1 N N N 6.543  -7.355  17.370 -6.104 -1.510 -1.294 N    0D8 40 
0EZ CA3  C31 C 0 1 N N N 6.161  -8.448  18.247 -6.854 -0.469 -2.030 CA   0D8 41 
0EZ C7   C32 C 0 1 N N N 5.077  -9.284  17.577 -7.139 0.696  -1.080 C    0D8 42 
0EZ C8   C33 C 0 1 N N N 3.687  -8.760  17.916 -7.064 2.016  -1.850 CH2  0D8 43 
0EZ H11  H1  H 0 1 N N N 0.934  -0.613  12.159 6.976  -3.507 -1.464 H11  BOC 44 
0EZ H12  H2  H 0 1 N N N 1.772  0.249   13.493 8.477  -3.173 -0.568 H12  BOC 45 
0EZ H13  H3  H 0 1 N N N 0.096  0.710   13.039 6.914  -2.614 0.074  H13  BOC 46 
0EZ H21  H4  H 0 1 N N N 0.416  2.877   12.591 8.582  -0.765 -3.405 H21  BOC 47 
0EZ H22  H5  H 0 1 N N N 1.107  3.328   10.995 9.451  -2.094 -2.600 H22  BOC 48 
0EZ H23  H6  H 0 1 N N N -0.275 2.184   11.085 7.950  -2.427 -3.496 H23  BOC 49 
0EZ H31  H7  H 0 1 N N N 1.864  1.549   9.518  7.801  -0.282 0.203  H31  BOC 50 
0EZ H32  H8  H 0 1 N N N 2.754  0.173   10.255 9.364  -0.841 -0.440 H32  BOC 51 
0EZ H33  H9  H 0 1 N N N 0.974  0.077   10.036 8.495  0.487  -1.245 H33  BOC 52 
0EZ H    H11 H 0 1 N N N 4.867  2.627   13.157 3.988  -0.049 -2.106 H    PR0 53 
0EZ HA   H13 H 0 1 N N N 6.128  -0.024  12.796 3.491  -0.653 0.708  HA   PR0 54 
0EZ HC   H14 H 0 1 N N N 5.927  1.464   15.456 1.736  -0.975 -1.060 HC   PR0 55 
0EZ HOR  H15 H 0 1 N N N 7.728  -0.314  14.426 1.803  1.923  -1.206 HOR  PR0 56 
0EZ HB2  H16 H 0 1 N N N 7.233  2.663   13.724 3.552  2.205  -0.359 HB2  PR0 57 
0EZ HB3  H17 H 0 1 N N N 8.192  1.128   13.455 2.871  1.728  1.215  HB3  PR0 58 
0EZ HD1  H18 H 0 1 N N N 8.050  0.096   11.154 5.944  2.105  -0.759 HD1  PR0 59 
0EZ HD2  H19 H 0 1 N N N 7.024  4.150   12.015 4.311  0.974  3.014  HD2  PR0 60 
0EZ HE1  H20 H 0 1 N N N 8.191  0.638   8.764  8.195  2.181  0.238  HE1  PR0 61 
0EZ HE2  H21 H 0 1 N N N 7.171  4.704   9.624  6.561  1.050  4.011  HE2  PR0 62 
0EZ HZ   H22 H 0 1 N N N 7.747  2.937   7.990  8.504  1.650  2.622  HZ   PR0 63 
0EZ HM2  H24 H 0 1 N N N 3.884  0.197   15.010 1.170  -0.566 1.353  HM2  PR0 64 
0EZ HM3  H25 H 0 1 N N N 4.787  -1.220  14.491 1.041  1.172  0.992  HM3  PR0 65 
0EZ H1   H26 H 0 1 N N N 4.325  -0.215  17.100 -0.534 -0.903 -0.382 H    TYR 66 
0EZ HA1  H28 H 0 1 N N N 4.882  -2.240  17.954 -0.958 -0.450 2.109  HA   TYR 67 
0EZ HB21 H29 H 0 0 N N N 2.605  -2.098  17.166 -1.798 1.620  2.643  HB2  TYR 68 
0EZ HB31 H30 H 0 0 N N N 3.143  -2.311  15.437 -0.864 2.129  1.215  HB3  TYR 69 
0EZ HD11 H31 H 0 0 N N N 3.037  -4.136  18.743 -4.223 1.000  2.339  HD1  TYR 70 
0EZ HD21 H32 H 0 0 N N N 3.087  -4.408  14.467 -1.953 2.934  -0.710 HD2  TYR 71 
0EZ HE11 H33 H 0 0 N N N 2.980  -6.585  18.894 -6.309 1.662  1.212  HE1  TYR 72 
0EZ HE21 H34 H 0 0 N N N 3.011  -6.863  14.617 -4.034 3.601  -1.843 HE2  TYR 73 
0EZ H2   H37 H 0 1 N N N 6.082  -3.870  18.107 -1.798 -1.974 -0.473 H    ILE 74 
0EZ HA2  H39 H 0 1 N N N 7.147  -5.358  15.739 -3.808 -3.168 -0.985 HA   ILE 75 
0EZ HB   H40 H 0 1 N N N 8.859  -4.462  18.086 -4.903 -1.767 1.495  HB   ILE 76 
0EZ HG12 H41 H 0 0 N N N 8.381  -2.929  16.009 -3.521 -4.477 1.261  HG12 ILE 77 
0EZ HG13 H42 H 0 0 N N N 10.067 -3.145  16.679 -2.770 -3.014 1.941  HG13 ILE 78 
0EZ HG21 H43 H 0 0 N N N 9.777  -6.112  15.695 -6.741 -2.754 0.444  HG21 ILE 79 
0EZ HG22 H44 H 0 0 N N N 10.528 -5.953  17.319 -5.763 -4.056 -0.273 HG22 ILE 80 
0EZ HG23 H45 H 0 0 N N N 9.025  -6.916  17.114 -6.170 -4.100 1.459  HG23 ILE 81 
0EZ HD12 H46 H 0 0 N N N 8.849  -4.168  14.158 -3.702 -4.450 3.734  HD11 ILE 82 
0EZ HD13 H47 H 0 0 N N N 10.402 -3.311  14.441 -4.558 -2.892 3.654  HD12 ILE 83 
0EZ HD14 H48 H 0 0 N N N 10.218 -5.026  14.944 -5.309 -4.356 2.975  HD13 ILE 84 
0EZ H3   H50 H 0 1 N N N 6.561  -7.507  16.382 -6.531 -2.316 -0.965 HN   0D8 85 
0EZ HA21 H52 H 0 0 N N N 7.039  -9.080  18.449 -6.258 -0.116 -2.872 HA   0D8 86 
0EZ HA3  H53 H 0 1 N N N 5.776  -8.040  19.194 -7.794 -0.883 -2.393 HAA  0D8 87 
0EZ H14  H55 H 0 1 N N N 3.092  -9.587  18.331 -8.069 2.335  -2.123 HH2  0D8 88 
0EZ H24  H56 H 0 1 N N N 3.800  -7.940  18.641 -6.469 1.877  -2.753 HH2A 0D8 89 
0EZ H89  H89 H 0 1 N N N 5.217  -9.241  16.487 -8.136 0.581  -0.654 H    0D8 90 
0EZ H99  H99 H 0 1 N N N 5.158  -10.318 17.942 -6.400 0.701  -0.278 HB   0D8 91 
# 
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 
0EZ O1   C    DOUB N N 1  
0EZ C    O2   SING N N 2  
0EZ O2   CT   SING N N 3  
0EZ CT   C1   SING N N 4  
0EZ CT   C2   SING N N 5  
0EZ CT   C3   SING N N 6  
0EZ C1   H11  SING N N 7  
0EZ C1   H12  SING N N 8  
0EZ C1   H13  SING N N 9  
0EZ C2   H21  SING N N 10 
0EZ C2   H22  SING N N 11 
0EZ C2   H23  SING N N 12 
0EZ C3   H31  SING N N 13 
0EZ C3   H32  SING N N 14 
0EZ C3   H33  SING N N 15 
0EZ N    CA   SING N N 16 
0EZ N    H    SING N N 17 
0EZ CA   C4   SING N N 18 
0EZ CA   CB   SING N N 19 
0EZ CA   HA   SING N N 20 
0EZ C4   OXT  SING N N 21 
0EZ C4   CM   SING N N 22 
0EZ C4   HC   SING N N 23 
0EZ OXT  HOR  SING N N 24 
0EZ CB   CG   SING N N 25 
0EZ CB   HB2  SING N N 26 
0EZ CB   HB3  SING N N 27 
0EZ CG   CD1  DOUB N N 28 
0EZ CG   CD2  SING Y N 29 
0EZ CD1  CE1  SING Y N 30 
0EZ CD1  HD1  SING Y N 31 
0EZ CD2  CE2  DOUB N N 32 
0EZ CD2  HD2  SING Y N 33 
0EZ CE1  CZ   DOUB N N 34 
0EZ CE1  HE1  SING Y N 35 
0EZ CE2  CZ   SING N N 36 
0EZ CE2  HE2  SING Y N 37 
0EZ CZ   HZ   SING N N 38 
0EZ CM   HM2  SING N N 39 
0EZ CM   HM3  SING N N 40 
0EZ N1   CA1  SING N N 41 
0EZ N1   H1   SING N N 42 
0EZ CA1  C5   SING N N 43 
0EZ CA1  CB1  SING N N 44 
0EZ CA1  HA1  SING N N 45 
0EZ C5   O    DOUB N N 46 
0EZ CB1  CG1  SING N N 47 
0EZ CB1  HB21 SING N N 48 
0EZ CB1  HB31 SING N N 49 
0EZ CG1  CD11 DOUB N N 50 
0EZ CG1  CD21 SING N N 51 
0EZ CD11 CE11 SING N N 52 
0EZ CD11 HD11 SING Y N 53 
0EZ CD21 CE21 DOUB Y N 54 
0EZ CD21 HD21 SING Y N 55 
0EZ CE11 CZ1  DOUB N N 56 
0EZ CE11 HE11 SING Y N 57 
0EZ CE21 CZ1  SING N N 58 
0EZ CE21 HE21 SING Y N 59 
0EZ CZ1  OH   SING N N 60 
0EZ N2   CA2  SING Y N 61 
0EZ N2   H2   SING N N 62 
0EZ CA2  C6   SING N N 63 
0EZ CA2  CB2  SING N N 64 
0EZ CA2  HA2  SING N N 65 
0EZ C6   O3   DOUB N N 66 
0EZ CB2  CG11 SING N N 67 
0EZ CB2  CG2  SING N N 68 
0EZ CB2  HB   SING N N 69 
0EZ CG11 CD12 SING N N 70 
0EZ CG11 HG12 SING N N 71 
0EZ CG11 HG13 SING N N 72 
0EZ CG2  HG21 SING N N 73 
0EZ CG2  HG22 SING N N 74 
0EZ CG2  HG23 SING N N 75 
0EZ CD12 HD12 SING N N 76 
0EZ CD12 HD13 SING N N 77 
0EZ CD12 HD14 SING N N 78 
0EZ N3   CA3  SING N N 79 
0EZ N3   H3   SING N N 80 
0EZ CA3  C7   SING N N 81 
0EZ CA3  HA21 SING N N 82 
0EZ CA3  HA3  SING N N 83 
0EZ C8   H14  SING N N 84 
0EZ C8   H24  SING N N 85 
0EZ C    N    SING N N 86 
0EZ CM   N1   SING N N 87 
0EZ C5   N2   SING N N 88 
0EZ C6   N3   SING N N 89 
0EZ C7   C8   SING N N 90 
0EZ C7   H89  SING N N 91 
0EZ C7   H99  SING N N 92 
0EZ OH   C8   SING N N 93 
# 
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 
0EZ SMILES           ACDLabs 10.04 O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNC3C(=O)NC(C(=O)NCCCOc2ccc(cc2)C3)C(C)CC 
0EZ InChI            InChI   1.02b 
;InChI=1/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26+,27-,28+,29+/m1/s1/f/h34,36-37H
;
0EZ InChIKey         InChI   1.02b RFUKEYSMPSCDLJ-KYJBOIQEDM 
0EZ SMILES_CANONICAL CACTVS  3.341 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C 
0EZ SMILES           CACTVS  3.341 CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC[CH](O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)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 
0EZ "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate"      
0EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(2S,3R)-4-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate" 
# 
