data_0PK
#

_chem_comp.id                                   0PK
_chem_comp.name                                 "N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H34 N3 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ZFPLA
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-09-14
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       519.527
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0PK
_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       4TMN
_chem_comp.pdbx_subcomponent_list               "PHQ PPH LEU ALA"
_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
0PK  C1    C1   C  0  1  N  N  N  50.429  20.387   -8.574   3.072  -0.186   0.413  C1    PHQ   1  
0PK  O1    O1   O  0  1  N  N  N  49.898  21.252   -7.797   2.864  -0.229   1.609  O1    PHQ   2  
0PK  O2    O2   O  0  1  N  N  N  50.795  20.582   -9.889   4.199  -0.721  -0.094  O2    PHQ   3  
0PK  C2    C2   C  0  1  N  N  N  51.006  21.906  -10.406   5.120  -1.332   0.848  C2    PHQ   4  
0PK  C3    C3   C  0  1  Y  N  N  50.509  21.767  -11.801   6.314  -1.871   0.104  C3    PHQ   5  
0PK  C4    C4   C  0  1  Y  N  N  50.418  20.618  -12.594   7.421  -1.069  -0.103  C4    PHQ   6  
0PK  C5    C5   C  0  1  Y  N  N  49.873  20.607  -13.905   8.516  -1.564  -0.785  C5    PHQ   7  
0PK  C6    C6   C  0  1  Y  N  N  49.363  21.692  -14.478   8.506  -2.862  -1.260  C6    PHQ   8  
0PK  C7    C7   C  0  1  Y  N  N  49.501  22.746  -13.667   7.400  -3.665  -1.053  C7    PHQ   9  
0PK  C8    C8   C  0  1  Y  N  N  50.017  22.881  -12.362   6.306  -3.171  -0.367  C8    PHQ  10  
0PK  N     N1   N  0  1  N  N  N  50.781  19.136   -8.240   2.172   0.391  -0.407  N     PPH  11  
0PK  CA    C9   C  0  1  N  N  R  50.665  18.643   -6.839   0.942   0.967   0.143  CA    PPH  12  
0PK  P     P1   P  0  1  N  N  S  52.032  19.153   -6.064  -0.463  -0.135  -0.223  P     PPH  13  
0PK  O1P   O3   O  0  1  N  N  N  52.108  20.732   -5.940  -0.171  -1.493   0.289  O1P   PPH  14  
0PK  O2P   O4   O  0  1  N  N  N  53.333  18.540   -6.709  -0.693  -0.200  -1.815  O2P   PPH  15  
0PK  CB    C10  C  0  1  N  N  N  50.669  17.157   -6.973   0.694   2.338  -0.489  CB    PPH  16  
0PK  CG    C11  C  0  1  Y  N  N  49.373  16.797   -7.670   1.791   3.287  -0.079  CG    PPH  17  
0PK  CD1   C12  C  0  1  Y  N  N  48.217  16.788   -6.879   2.966   3.339  -0.804  CD1   PPH  18  
0PK  CD2   C13  C  0  1  Y  N  N  49.328  16.560   -9.021   1.618   4.109   1.018  CD2   PPH  19  
0PK  CE1   C14  C  0  1  Y  N  N  46.972  16.487   -7.446   3.972   4.209  -0.428  CE1   PPH  20  
0PK  CE2   C15  C  0  1  Y  N  N  48.093  16.246   -9.607   2.624   4.979   1.394  CE2   PPH  21  
0PK  CZ    C16  C  0  1  Y  N  N  46.915  16.208   -8.806   3.802   5.028   0.672  CZ    PPH  22  
0PK  N1    N2   N  0  1  N  N  N  51.707  18.503   -4.310  -1.850   0.459   0.521  N     LEU  23  
0PK  CA1   C17  C  0  1  N  N  S  52.905  18.332   -3.476  -2.979  -0.464   0.343  CA    LEU  24  
0PK  C     C18  C  0  1  N  N  N  53.636  16.990   -3.643  -4.252   0.326   0.174  C     LEU  25  
0PK  O     O5   O  0  1  N  N  N  54.870  16.919   -3.605  -4.309   1.474   0.561  O     LEU  26  
0PK  CB1   C19  C  0  1  N  N  N  52.606  18.471   -1.978  -3.099  -1.368   1.571  CB    LEU  27  
0PK  CG1   C20  C  0  1  N  N  N  53.837  18.375   -1.107  -4.215  -2.389   1.346  CG    LEU  28  
0PK  CD11  C21  C  0  0  N  N  N  54.692  19.648   -1.245  -3.818  -3.338   0.214  CD1   LEU  29  
0PK  CD21  C22  C  0  0  N  N  N  53.186  18.197    0.248  -4.439  -3.192   2.630  CD2   LEU  30  
0PK  N2    N3   N  0  1  N  N  N  52.865  15.926   -3.751  -5.326  -0.243  -0.407  N     ALA  31  
0PK  CA2   C23  C  0  1  N  N  S  53.343  14.533   -3.863  -6.523   0.557  -0.678  CA    ALA  32  
0PK  C9    C24  C  0  1  N  N  N  52.683  13.822   -5.071  -7.729  -0.345  -0.734  C     ALA  33  
0PK  O3    O7   O  0  1  N  N  N  51.674  14.310   -5.621  -7.602  -1.534  -0.564  O     ALA  34  
0PK  CB2   C25  C  0  1  N  N  N  53.015  13.809   -2.570  -6.362   1.277  -2.019  CB    ALA  35  
0PK  OXT   O8   O  0  1  N  Y  N  53.134  12.778   -5.668  -8.944   0.174  -0.971  OXT   ALA  36  
0PK  H21   H2   H  0  1  N  N  N  50.447  22.666   -9.840   5.449  -0.585   1.570  H21   PHQ  37  
0PK  H22   H3   H  0  1  N  N  N  52.049  22.248  -10.339   4.619  -2.146   1.370  H22   PHQ  38  
0PK  H41   H4   H  0  1  N  N  N  50.783  19.687  -12.186   7.429  -0.054   0.269  H41   PHQ  39  
0PK  H51   H5   H  0  1  N  N  N  49.873  19.680  -14.459   9.380  -0.936  -0.947  H51   PHQ  40  
0PK  H61   H6   H  0  1  N  N  N  48.904  21.719  -15.455   9.361  -3.248  -1.794  H61   PHQ  41  
0PK  H71   H7   H  0  1  N  N  N  49.149  23.673  -14.094   7.391  -4.679  -1.425  H71   PHQ  42  
0PK  H81   H8   H  0  1  N  N  N  50.016  23.828  -11.843   5.443  -3.799  -0.202  H81   PHQ  43  
0PK  HN2   H10  H  0  1  N  N  N  51.129  18.521   -8.947   2.338   0.425  -1.362  HN2   PPH  44  
0PK  HA    H11  H  0  1  N  N  N  49.777  18.991   -6.290   1.045   1.078   1.223  HA    PPH  45  
0PK  HOP2  H13  H  0  0  N  N  N  53.197  18.417   -7.641  -0.890   0.657  -2.219  HOP2  PPH  46  
0PK  HB1   H14  H  0  1  N  N  N  51.534  16.823   -7.565   0.684   2.241  -1.575  HB1   PPH  47  
0PK  HB2   H15  H  0  1  N  N  N  50.747  16.666   -5.992  -0.267   2.725  -0.151  HB2   PPH  48  
0PK  HD1   H16  H  0  1  N  N  N  48.286  17.015   -5.825   3.099   2.699  -1.664  HD1   PPH  49  
0PK  HD2   H17  H  0  1  N  N  N  50.225  16.614   -9.620   0.698   4.072   1.582  HD2   PPH  50  
0PK  HE1   H18  H  0  1  N  N  N  46.078  16.472   -6.841   4.891   4.249  -0.995  HE1   PPH  51  
0PK  HE2   H19  H  0  1  N  N  N  48.035  16.033  -10.664   2.490   5.622   2.252  HE2   PPH  52  
0PK  HZ    H20  H  0  1  N  N  N  45.968  15.960   -9.261   4.588   5.707   0.966  HZ    PPH  53  
0PK  H     H21  H  0  1  N  N  N  51.267  17.609   -4.395  -2.078   1.380   0.179  H     LEU  54  
0PK  HA1   H23  H  0  1  N  N  N  53.554  19.141   -3.841  -2.812  -1.076  -0.544  HA    LEU  55  
0PK  HB21  H24  H  0  0  N  N  N  52.144  19.455   -1.811  -2.156  -1.890   1.732  HB2   LEU  56  
0PK  HB3   H25  H  0  1  N  N  N  51.943  17.638   -1.699  -3.333  -0.761   2.447  HB3   LEU  57  
0PK  HG    H26  H  0  1  N  N  N  54.552  17.574   -1.345  -5.135  -1.870   1.078  HG    LEU  58  
0PK  HD11  H27  H  0  0  N  N  N  54.896  20.063   -0.247  -4.640  -4.024   0.009  HD11  LEU  59  
0PK  HD12  H28  H  0  0  N  N  N  55.642  19.399   -1.740  -3.594  -2.760  -0.683  HD12  LEU  60  
0PK  HD13  H29  H  0  0  N  N  N  54.148  20.391   -1.847  -2.936  -3.907   0.510  HD13  LEU  61  
0PK  HD21  H30  H  0  0  N  N  N  53.963  18.154    1.026  -4.722  -2.516   3.436  HD21  LEU  62  
0PK  HD22  H31  H  0  0  N  N  N  52.515  19.046    0.447  -5.234  -3.920   2.470  HD22  LEU  63  
0PK  HD23  H32  H  0  0  N  N  N  52.607  17.262    0.256  -3.519  -3.712   2.898  HD23  LEU  64  
0PK  H1    H34  H  0  1  N  N  N  51.876  16.074   -3.758  -5.307  -1.183  -0.646  H     ALA  65  
0PK  HA2   H36  H  0  1  N  N  N  54.430  14.525   -4.030  -6.655   1.293   0.115  HA    ALA  66  
0PK  HB11  H37  H  0  0  N  N  N  52.936  12.729   -2.764  -5.490   1.929  -1.979  HB1   ALA  67  
0PK  HB22  H38  H  0  0  N  N  N  53.813  13.992   -1.835  -6.230   0.542  -2.812  HB2   ALA  68  
0PK  HB31  H39  H  0  0  N  N  N  52.059  14.181   -2.174  -7.252   1.873  -2.220  HB3   ALA  69  
0PK  HXT   H40  H  0  1  N  Y  N  52.593  12.587   -6.425  -9.687  -0.444  -0.997  HXT   ALA  70  
#   #
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
0PK  C1    O1    DOUB  N  N   1  
0PK  C1    O2    SING  N  N   2  
0PK  O2    C2    SING  N  N   3  
0PK  C2    C3    SING  N  N   4  
0PK  C2    H21   SING  N  N   5  
0PK  C2    H22   SING  N  N   6  
0PK  C3    C4    DOUB  Y  N   7  
0PK  C3    C8    SING  Y  N   8  
0PK  C4    C5    SING  Y  N   9  
0PK  C4    H41   SING  N  N  10  
0PK  C5    C6    DOUB  Y  N  11  
0PK  C5    H51   SING  N  N  12  
0PK  C6    C7    SING  Y  N  13  
0PK  C6    H61   SING  N  N  14  
0PK  C7    C8    DOUB  Y  N  15  
0PK  C7    H71   SING  N  N  16  
0PK  C8    H81   SING  N  N  17  
0PK  N     CA    SING  N  N  18  
0PK  N     HN2   SING  N  N  19  
0PK  CA    P     SING  N  N  20  
0PK  CA    CB    SING  N  N  21  
0PK  CA    HA    SING  N  N  22  
0PK  P     O1P   DOUB  N  N  23  
0PK  P     O2P   SING  N  N  24  
0PK  O2P   HOP2  SING  N  N  25  
0PK  CB    CG    SING  N  N  26  
0PK  CB    HB1   SING  N  N  27  
0PK  CB    HB2   SING  N  N  28  
0PK  CG    CD1   DOUB  Y  N  29  
0PK  CG    CD2   SING  Y  N  30  
0PK  CD1   CE1   SING  Y  N  31  
0PK  CD1   HD1   SING  N  N  32  
0PK  CD2   CE2   DOUB  Y  N  33  
0PK  CD2   HD2   SING  N  N  34  
0PK  CE1   CZ    DOUB  Y  N  35  
0PK  CE1   HE1   SING  N  N  36  
0PK  CE2   CZ    SING  Y  N  37  
0PK  CE2   HE2   SING  N  N  38  
0PK  CZ    HZ    SING  N  N  39  
0PK  N1    CA1   SING  N  N  40  
0PK  N1    H     SING  N  N  41  
0PK  CA1   C     SING  N  N  42  
0PK  CA1   CB1   SING  N  N  43  
0PK  CA1   HA1   SING  N  N  44  
0PK  C     O     DOUB  N  N  45  
0PK  CB1   CG1   SING  N  N  46  
0PK  CB1   HB21  SING  N  N  47  
0PK  CB1   HB3   SING  N  N  48  
0PK  CG1   CD11  SING  N  N  49  
0PK  CG1   CD21  SING  N  N  50  
0PK  CG1   HG    SING  N  N  51  
0PK  CD11  HD11  SING  N  N  52  
0PK  CD11  HD12  SING  N  N  53  
0PK  CD11  HD13  SING  N  N  54  
0PK  CD21  HD21  SING  N  N  55  
0PK  CD21  HD22  SING  N  N  56  
0PK  CD21  HD23  SING  N  N  57  
0PK  N2    CA2   SING  N  N  58  
0PK  N2    H1    SING  N  N  59  
0PK  CA2   C9    SING  N  N  60  
0PK  CA2   CB2   SING  N  N  61  
0PK  CA2   HA2   SING  N  N  62  
0PK  C9    O3    DOUB  N  N  63  
0PK  C9    OXT   SING  N  N  64  
0PK  CB2   HB11  SING  N  N  65  
0PK  CB2   HB22  SING  N  N  66  
0PK  CB2   HB31  SING  N  N  67  
0PK  OXT   HXT   SING  N  N  68  
0PK  C1    N     SING  N  N  69  
0PK  C     N2    SING  N  N  70  
0PK  P     N1    SING  N  N  71  
#   #
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
0PK  SMILES            ACDLabs  10.04  "O=C(O)C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C)C"  
0PK  SMILES_CANONICAL  CACTVS   3.341  "CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O"  
0PK  SMILES            CACTVS   3.341  "CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O"  
0PK  InChI             InChI     1.03  "InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22+/m0/s1"  
0PK  InChIKey          InChI     1.03  PREBTZMCCRSQJI-YUXAGFNASA-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
0PK  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine"  
0PK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphoryl]amino]-4-methyl-pentanoyl]amino]propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0PK  "Create component"      2008-09-14  RCSB  
0PK  "Modify aromatic_flag"  2011-06-04  RCSB  
0PK  "Modify descriptor"     2011-06-04  RCSB  
0PK  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     0PK
_pdbx_chem_comp_synonyms.name        ZFPLA
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
