data_OZE
#

_chem_comp.id                                   OZE
_chem_comp.name                                 "(((R)-1-(((benzyloxy)carbonyl)amino)-2-phenylethyl)oxidophosphoryl)glycyl-L-leucinate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H32 N3 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{R})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]p
entanoic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-09
_chem_comp.pdbx_modified_date                   2021-04-16
_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                       505.501
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OZE
_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       6YMR
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OZE  C5   C1   C  0  1  N  N  N   8.753  39.286   -3.410    3.246   0.461  -0.131  C5   OZE   1  
OZE  C6   C2   C  0  1  N  N  N  10.074  38.540   -3.328    2.201  -0.005  -1.112  C6   OZE   2  
OZE  N1   N1   N  0  1  N  N  N  11.057  39.022   -4.289    1.192  -0.809  -0.409  N1   OZE   3  
OZE  C2   C3   C  0  1  N  N  N   9.134  42.070   -1.125    8.382   0.940  -1.767  C2   OZE   4  
OZE  C4   C4   C  0  1  N  N  S   7.623  41.375   -3.974    5.289   1.677   0.401  C4   OZE   5  
OZE  C7   C5   C  0  1  N  N  R  12.128  39.480   -6.830   -1.579  -1.391   0.018  C7   OZE   6  
OZE  N2   N2   N  0  1  N  N  N  12.151  38.924   -8.175   -2.933  -1.010  -0.391  N2   OZE   7  
OZE  C9   C6   C  0  1  Y  N  N  12.563  41.867   -7.459    0.049  -3.260   0.112  C9   OZE   8  
OZE  C8   C7   C  0  1  N  N  N  11.586  40.917   -6.810   -1.344  -2.868  -0.309  C8   OZE   9  
OZE  C10  C8   C  0  1  Y  N  N  13.552  42.488   -6.714    0.275  -3.745   1.386  C10  OZE  10  
OZE  C11  C9   C  0  1  Y  N  N  14.470  43.331   -7.320    1.553  -4.105   1.772  C11  OZE  11  
OZE  N    N3   N  0  1  N  N  N   8.813  40.543   -3.857    4.274   1.224  -0.553  N    OZE  12  
OZE  C    C10  C  0  1  N  N  N   7.383  43.834   -1.013    7.516  -0.301   0.221  C    OZE  13  
OZE  O    O1   O  0  1  N  N  N   7.699  38.751   -3.065    3.159   0.154   1.039  O    OZE  14  
OZE  C1   C11  C  0  1  N  N  N   8.133  42.876   -1.932    7.142   0.646  -0.921  C1   OZE  15  
OZE  C12  C12  C  0  1  Y  N  N  14.398  43.575   -8.674    2.604  -3.979   0.883  C12  OZE  16  
OZE  C13  C13  C  0  1  Y  N  N  13.413  42.976   -9.422    2.378  -3.494  -0.391  C13  OZE  17  
OZE  C14  C14  C  0  1  Y  N  N  12.504  42.121   -8.821    1.099  -3.141  -0.779  C14  OZE  18  
OZE  C15  C15  C  0  1  N  N  N  13.114  38.060   -8.534   -3.704  -0.276   0.435  C15  OZE  19  
OZE  C16  C16  C  0  1  N  N  N  13.884  36.620  -10.224   -5.723   0.866   1.000  C16  OZE  20  
OZE  C17  C17  C  0  1  Y  N  N  13.910  36.570  -11.716   -7.079   1.161   0.412  C17  OZE  21  
OZE  C18  C18  C  0  1  Y  N  N  12.773  36.214  -12.423   -8.131   0.292   0.632  C18  OZE  22  
OZE  C19  C19  C  0  1  Y  N  N  12.814  36.069  -13.798   -9.375   0.562   0.091  C19  OZE  23  
OZE  C20  C20  C  0  1  Y  N  N  13.985  36.298  -14.482   -9.566   1.701  -0.669  C20  OZE  24  
OZE  C21  C21  C  0  1  Y  N  N  15.119  36.669  -13.791   -8.513   2.570  -0.888  C21  OZE  25  
OZE  C22  C22  C  0  1  Y  N  N  15.083  36.803  -12.416   -7.271   2.303  -0.343  C22  OZE  26  
OZE  C23  C23  C  0  1  N  N  N   7.863  42.519   -4.971    4.818   2.939   1.075  C23  OZE  27  
OZE  C3   C24  C  0  1  N  N  N   7.156  41.938   -2.626    6.598   1.953  -0.341  C3   OZE  28  
OZE  O1   O2   O  0  1  N  N  N  11.816  37.030   -5.822   -0.610   1.183  -0.534  O1   OZE  29  
OZE  O2   O3   O  0  1  N  N  N   9.725  38.267   -6.367   -0.517  -0.584  -2.335  O2   OZE  30  
OZE  O3   O4   O  0  1  N  N  N  14.047  37.730   -7.837   -3.277   0.069   1.519  O3   OZE  31  
OZE  O4   O5   O  0  1  N  N  N  12.923  37.626   -9.789   -4.949   0.075   0.060  O4   OZE  32  
OZE  O5   O6   O  0  1  N  N  N   6.875  43.234   -5.259    5.591   3.538   1.995  O5   OZE  33  
OZE  O6   O7   O  0  1  N  N  N   9.019  42.658   -5.433    3.743   3.412   0.789  O6   OZE  34  
OZE  P    P1   P  0  1  N  N  N  11.117  38.322   -5.805   -0.363  -0.370  -0.878  P    OZE  35  
OZE  H1   H1   H  0  1  N  N  N   9.887  37.473   -3.522    1.721   0.860  -1.570  H1   OZE  36  
OZE  H2   H2   H  0  1  N  N  N  10.484  38.663   -2.315    2.673  -0.610  -1.886  H2   OZE  37  
OZE  H3   H3   H  0  1  N  N  N  11.958  38.899   -3.873    1.303  -0.733   0.591  H3   OZE  38  
OZE  H4   H4   H  0  1  N  N  N   9.838  42.752   -0.626    8.770   0.009  -2.180  H4   OZE  39  
OZE  H5   H5   H  0  1  N  N  N   8.601  41.475   -0.369    8.116   1.615  -2.580  H5   OZE  40  
OZE  H6   H6   H  0  1  N  N  N   9.689  41.398   -1.796    9.145   1.406  -1.143  H6   OZE  41  
OZE  H7   H7   H  0  1  N  N  N   6.806  40.757   -4.374    5.453   0.904   1.151  H7   OZE  42  
OZE  H8   H8   H  0  1  N  N  N  13.137  39.467   -6.393   -1.465  -1.234   1.090  H8   OZE  43  
OZE  H9   H9   H  0  1  N  N  N  11.447  39.187   -8.834   -3.274  -1.285  -1.256  H9   OZE  44  
OZE  H10  H10  H  0  1  N  N  N  11.421  41.226   -5.767   -2.071  -3.478   0.227  H10  OZE  45  
OZE  H11  H11  H  0  1  N  N  N  10.632  40.951   -7.357   -1.458  -3.025  -1.382  H11  OZE  46  
OZE  H12  H12  H  0  1  N  N  N  13.608  42.313   -5.650   -0.546  -3.843   2.080  H12  OZE  47  
OZE  H13  H13  H  0  1  N  N  N  15.244  43.798   -6.729    1.730  -4.483   2.768  H13  OZE  48  
OZE  H14  H14  H  0  1  N  N  N   9.700  40.924   -4.119    4.341   1.473  -1.488  H14  OZE  49  
OZE  H15  H15  H  0  1  N  N  N   8.100  44.505   -0.518    6.632  -0.511   0.823  H15  OZE  50  
OZE  H16  H16  H  0  1  N  N  N   6.672  44.429   -1.605    7.903  -1.233  -0.192  H16  OZE  51  
OZE  H17  H17  H  0  1  N  N  N   6.835  43.259   -0.252    8.279   0.164   0.844  H17  OZE  52  
OZE  H18  H18  H  0  1  N  N  N   8.672  43.459   -2.693    6.379   0.180  -1.544  H18  OZE  53  
OZE  H19  H19  H  0  1  N  N  N  15.112  44.234   -9.145    3.602  -4.260   1.184  H19  OZE  54  
OZE  H20  H20  H  0  1  N  N  N  13.347  43.173  -10.482    3.198  -3.401  -1.087  H20  OZE  55  
OZE  H21  H21  H  0  1  N  N  N  11.741  41.647   -9.420    0.922  -2.762  -1.775  H21  OZE  56  
OZE  H22  H22  H  0  1  N  N  N  13.590  35.636   -9.829   -5.203   1.802   1.202  H22  OZE  57  
OZE  H23  H23  H  0  1  N  N  N  14.884  36.882   -9.848   -5.843   0.310   1.930  H23  OZE  58  
OZE  H24  H24  H  0  1  N  N  N  11.845  36.048  -11.895   -7.982  -0.598   1.225  H24  OZE  59  
OZE  H25  H25  H  0  1  N  N  N  11.925  35.775  -14.336  -10.197  -0.117   0.263  H25  OZE  60  
OZE  H26  H26  H  0  1  N  N  N  14.016  36.188  -15.556  -10.537   1.911  -1.091  H26  OZE  61  
OZE  H27  H27  H  0  1  N  N  N  16.038  36.855  -14.326   -8.662   3.459  -1.482  H27  OZE  62  
OZE  H28  H28  H  0  1  N  N  N  15.977  37.092  -11.883   -6.449   2.981  -0.515  H28  OZE  63  
OZE  H29  H29  H  0  1  N  N  N   6.220  42.490   -2.796    6.415   2.661  -1.150  H29  OZE  64  
OZE  H30  H30  H  0  1  N  N  N   6.965  41.089   -1.953    7.327   2.374   0.352  H30  OZE  65  
OZE  H31  H31  H  0  1  N  N  N  11.248  36.367   -6.197   -0.524   1.396   0.405  H31  OZE  66  
OZE  H32  H32  H  0  1  N  N  N   7.137  43.900   -5.884    5.246   4.346   2.400  H32  OZE  67  
#   #
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
OZE  C20  C19  DOUB  Y  N   1  
OZE  C20  C21  SING  Y  N   2  
OZE  C19  C18  SING  Y  N   3  
OZE  C21  C22  DOUB  Y  N   4  
OZE  C18  C17  DOUB  Y  N   5  
OZE  C22  C17  SING  Y  N   6  
OZE  C17  C16  SING  N  N   7  
OZE  C16  O4   SING  N  N   8  
OZE  O4   C15  SING  N  N   9  
OZE  C13  C14  DOUB  Y  N  10  
OZE  C13  C12  SING  Y  N  11  
OZE  C14  C9   SING  Y  N  12  
OZE  C12  C11  DOUB  Y  N  13  
OZE  C15  N2   SING  N  N  14  
OZE  C15  O3   DOUB  N  N  15  
OZE  N2   C7   SING  N  N  16  
OZE  C9   C8   SING  N  N  17  
OZE  C9   C10  DOUB  Y  N  18  
OZE  C11  C10  SING  Y  N  19  
OZE  C7   C8   SING  N  N  20  
OZE  C7   P    SING  N  N  21  
OZE  O2   P    DOUB  N  N  22  
OZE  O1   P    SING  N  N  23  
OZE  P    N1   SING  N  N  24  
OZE  O6   C23  DOUB  N  N  25  
OZE  O5   C23  SING  N  N  26  
OZE  C23  C4   SING  N  N  27  
OZE  N1   C6   SING  N  N  28  
OZE  C4   N    SING  N  N  29  
OZE  C4   C3   SING  N  N  30  
OZE  N    C5   SING  N  N  31  
OZE  C5   C6   SING  N  N  32  
OZE  C5   O    DOUB  N  N  33  
OZE  C3   C1   SING  N  N  34  
OZE  C1   C2   SING  N  N  35  
OZE  C1   C    SING  N  N  36  
OZE  C6   H1   SING  N  N  37  
OZE  C6   H2   SING  N  N  38  
OZE  N1   H3   SING  N  N  39  
OZE  C2   H4   SING  N  N  40  
OZE  C2   H5   SING  N  N  41  
OZE  C2   H6   SING  N  N  42  
OZE  C4   H7   SING  N  N  43  
OZE  C7   H8   SING  N  N  44  
OZE  N2   H9   SING  N  N  45  
OZE  C8   H10  SING  N  N  46  
OZE  C8   H11  SING  N  N  47  
OZE  C10  H12  SING  N  N  48  
OZE  C11  H13  SING  N  N  49  
OZE  N    H14  SING  N  N  50  
OZE  C    H15  SING  N  N  51  
OZE  C    H16  SING  N  N  52  
OZE  C    H17  SING  N  N  53  
OZE  C1   H18  SING  N  N  54  
OZE  C12  H19  SING  N  N  55  
OZE  C13  H20  SING  N  N  56  
OZE  C14  H21  SING  N  N  57  
OZE  C16  H22  SING  N  N  58  
OZE  C16  H23  SING  N  N  59  
OZE  C18  H24  SING  N  N  60  
OZE  C19  H25  SING  N  N  61  
OZE  C20  H26  SING  N  N  62  
OZE  C21  H27  SING  N  N  63  
OZE  C22  H28  SING  N  N  64  
OZE  C3   H29  SING  N  N  65  
OZE  C3   H30  SING  N  N  66  
OZE  O1   H31  SING  N  N  67  
OZE  O5   H32  SING  N  N  68  
#   #
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
OZE  InChI             InChI                 1.03   "InChI=1S/C24H32N3O7P/c1-17(2)13-20(23(29)30)26-21(28)15-25-35(32,33)22(14-18-9-5-3-6-10-18)27-24(31)34-16-19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H2,25,32,33)/t20-,22+/m0/s1"  
OZE  InChIKey          InChI                 1.03   YJSHTZYDPJRJOL-RBBKRZOGSA-N  
OZE  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)CN[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O"  
OZE  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)CN[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O"  
OZE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)O)NC(=O)CNP(=O)([C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)O"  
OZE  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)O)NC(=O)CNP(=O)(C(Cc1ccccc1)NC(=O)OCc2ccccc2)O"  
#
_pdbx_chem_comp_identifier.comp_id          OZE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{R})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OZE
_pdbx_chem_comp_synonyms.name        "(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{R})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OZE  "Create component"  2020-04-09  PDBE  
OZE  "Modify synonyms"   2020-06-05  PDBE  
OZE  "Initial release"   2021-04-21  RCSB  
##
