data_ZXX
#

_chem_comp.id                                   ZXX
_chem_comp.name                                 "methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C22 H32 N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-22
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       448.513
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZXX
_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       6X3R
_chem_comp.pdbx_subcomponent_list               "ACE VAL MTY UM7"
_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
ZXX  C30  C11  C  0  1  N  N  N  20.577   4.497  48.685  -5.364  -0.311  -0.317  C     ACE   1  
ZXX  O32  O6   O  0  1  N  N  N  21.686   4.907  49.007  -5.662   0.376  -1.271  O     ACE   2  
ZXX  C31  C12  C  0  1  N  N  N  20.404   3.382  47.665  -6.277  -1.426   0.123  CH3   ACE   3  
ZXX  N04  N2   N  0  1  N  N  N  19.421   5.007  49.270  -4.213  -0.081   0.345  N     VAL   4  
ZXX  C02  C14  C  0  1  N  N  S  19.405   6.115  50.256  -3.325   1.003  -0.082  CA    VAL   5  
ZXX  C01  C13  C  0  1  N  N  N  20.403   7.321  50.100  -1.915   0.698   0.353  C     VAL   6  
ZXX  O06  O2   O  0  1  N  N  N  21.365   7.612  50.821  -1.714  -0.105   1.239  O     VAL   7  
ZXX  C03  C15  C  0  1  N  N  N  19.066   5.939  51.760  -3.783   2.318   0.553  CB    VAL   8  
ZXX  C28  C9   C  0  1  N  N  N  18.193   7.165  51.999  -5.163   2.693   0.010  CG1   VAL   9  
ZXX  C29  C10  C  0  1  N  N  N  18.177   4.721  52.007  -3.860   2.150   2.072  CG2   VAL  10  
ZXX  N05  N3   N  0  1  N  N  N  20.071   8.093  49.028  -0.877   1.319  -0.242  N     MTY  11  
ZXX  C08  C17  C  0  1  N  N  S  20.729   9.266  48.555   0.496   0.946   0.105  CA    MTY  12  
ZXX  C10  C2   C  0  1  N  N  N  20.570   9.326  47.003   0.925  -0.259  -0.735  CB    MTY  13  
ZXX  C11  C3   C  0  1  Y  N  N  21.468  10.377  46.432   0.082  -1.453  -0.367  CG    MTY  14  
ZXX  C12  C4   C  0  1  Y  N  N  20.996  11.639  46.068   0.490  -2.301   0.647  CD1   MTY  15  
ZXX  C13  C5   C  0  1  Y  N  N  21.837  12.611  45.541  -0.282  -3.397   0.987  CE1   MTY  16  
ZXX  C16  C19  C  0  1  Y  N  N  22.826  10.105  46.259  -1.099  -1.697  -1.039  CD2   MTY  17  
ZXX  C15  C18  C  0  1  Y  N  N  23.660  11.102  45.732  -1.875  -2.796  -0.700  CE2   MTY  18  
ZXX  C14  C6   C  0  1  Y  N  N  23.192  12.359  45.366  -1.462  -3.648   0.314  CZ    MTY  19  
ZXX  O17  O4   O  0  1  N  N  N  24.965  10.761  45.607  -3.038  -3.038  -1.360  OH    MTY  20  
ZXX  C07  C16  C  0  1  N  N  N  20.092  10.540  49.143   1.418   2.105  -0.173  C     MTY  21  
ZXX  O09  O3   O  0  1  N  N  N  18.909  10.751  49.114   0.971   3.142  -0.617  O     MTY  22  
ZXX  C21  C1   C  0  1  N  N  N  20.459  12.774  50.289   3.646   3.114  -0.195  C21   UM7  23  
ZXX  N22  N1   N  0  1  N  N  N  22.321  11.194  49.740   3.253   0.826   0.574  N22   UM7  24  
ZXX  C23  C7   C  0  1  N  N  S  23.094  12.231  48.997   4.307   0.302  -0.305  C23   UM7  25  
ZXX  O25  O1   O  0  1  N  N  N  25.003  10.900  49.725   4.779  -1.144   1.494  O25   UM7  26  
ZXX  C27  C8   C  0  1  N  N  N  26.753  12.261  48.314   6.133  -2.977   0.205  C27   UM7  27  
ZXX  C19  C20  C  0  1  N  N  N  22.750  13.631  49.485   5.397   1.363  -0.482  C19   UM7  28  
ZXX  C20  C21  C  0  1  N  N  N  21.248  13.890  49.579   4.780   2.621  -1.102  C20   UM7  29  
ZXX  C24  C22  C  0  1  N  N  N  24.553  11.821  49.072   4.907  -0.936   0.310  C24   UM7  30  
ZXX  N18  N4   N  0  1  N  N  N  20.935  11.498  49.714   2.738   1.991   0.072  N18   UM7  31  
ZXX  O26  O5   O  0  1  N  N  N  25.373  12.594  48.303   5.583  -1.806  -0.455  O26   UM7  32  
ZXX  H19  H19  H  0  1  N  N  N  21.392   3.052  47.311  -5.844  -1.931   0.986  H1    ACE  33  
ZXX  H20  H20  H  0  1  N  N  N  19.881   2.535  48.133  -7.250  -1.014   0.393  H2    ACE  34  
ZXX  H21  H21  H  0  1  N  N  N  19.814   3.752  46.814  -6.399  -2.139  -0.693  H3    ACE  35  
ZXX  H30  H30  H  0  1  N  N  N  18.546   4.600  49.009  -3.973  -0.633   1.106  H     VAL  36  
ZXX  H22  H22  H  0  1  N  N  N  18.483   6.621  49.935  -3.359   1.093  -1.168  HA    VAL  37  
ZXX  H23  H23  H  0  1  N  N  N  19.968   5.935  52.390  -3.070   3.106   0.310  HB    VAL  38  
ZXX  H13  H13  H  0  1  N  N  N  18.787   8.076  51.834  -5.876   1.905   0.253  HG11  VAL  39  
ZXX  H14  H14  H  0  1  N  N  N  17.342   7.151  51.302  -5.489   3.630   0.462  HG12  VAL  40  
ZXX  H15  H15  H  0  1  N  N  N  17.820   7.153  53.034  -5.108   2.812  -1.072  HG13  VAL  41  
ZXX  H16  H16  H  0  1  N  N  N  18.760   3.802  51.847  -4.499   1.301   2.312  HG21  VAL  42  
ZXX  H17  H17  H  0  1  N  N  N  17.804   4.743  53.042  -2.860   1.977   2.470  HG22  VAL  43  
ZXX  H18  H18  H  0  1  N  N  N  17.326   4.741  51.310  -4.276   3.055   2.516  HG23  VAL  44  
ZXX  H31  H31  H  0  1  N  N  N  19.267   7.801  48.509  -1.040   2.013  -0.900  H     MTY  45  
ZXX  H24  H24  H  0  1  N  N  N  21.800   9.245  48.806   0.546   0.687   1.163  HA    MTY  46  
ZXX  H3   H3   H  0  1  N  N  N  19.526   9.566  46.754   0.790  -0.031  -1.792  HB2   MTY  47  
ZXX  H4   H4   H  0  1  N  N  N  20.835   8.349  46.573   1.974  -0.482  -0.541  HB3   MTY  48  
ZXX  H5   H5   H  0  1  N  N  N  19.948  11.866  46.200   1.412  -2.106   1.174  HD1   MTY  49  
ZXX  H6   H6   H  0  1  N  N  N  21.433  13.574  45.264   0.039  -4.057   1.779  HE1   MTY  50  
ZXX  H25  H25  H  0  1  N  N  N  23.229   9.140  46.527  -1.420  -1.032  -1.828  HD2   MTY  51  
ZXX  H7   H7   H  0  1  N  N  N  23.855  13.109  44.962  -2.063  -4.504   0.579  HZ    MTY  52  
ZXX  H32  H32  H  0  1  N  N  N  25.090   9.868  45.907  -2.938  -3.599  -2.142  HH    MTY  53  
ZXX  H1   H1   H  0  1  N  N  N  19.381  12.895  50.107   4.061   3.480   0.744  H1    UM7  54  
ZXX  H2   H2   H  0  1  N  N  N  20.653  12.800  51.371   3.100   3.915  -0.693  H2    UM7  55  
ZXX  H8   H8   H  0  1  N  N  N  22.635  11.166  50.689   3.598   0.958   1.513  H8    UM7  56  
ZXX  H9   H9   H  0  1  N  N  N  22.794  12.173  47.940   3.881   0.055  -1.277  H9    UM7  57  
ZXX  H10  H10  H  0  1  N  N  N  27.303  12.953  47.659   6.833  -2.662   0.979  H10   UM7  58  
ZXX  H11  H11  H  0  1  N  N  N  27.141  12.341  49.340   5.325  -3.551   0.659  H11   UM7  59  
ZXX  H12  H12  H  0  1  N  N  N  26.884  11.231  47.951   6.653  -3.596  -0.526  H12   UM7  60  
ZXX  H26  H26  H  0  1  N  N  N  23.191  13.770  50.483   5.827   1.609   0.489  H26   UM7  61  
ZXX  H27  H27  H  0  1  N  N  N  23.186  14.360  48.787   6.177   0.979  -1.139  H27   UM7  62  
ZXX  H28  H28  H  0  1  N  N  N  20.852  13.997  48.558   4.381   2.385  -2.088  H28   UM7  63  
ZXX  H29  H29  H  0  1  N  N  N  21.093  14.828  50.133   5.541   3.397  -1.189  H29   UM7  64  
#   #
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
ZXX  C21  N18  SING  N  N   1  
ZXX  C21  C20  SING  N  N   2  
ZXX  C10  C11  SING  N  N   3  
ZXX  C10  C08  SING  N  N   4  
ZXX  C11  C16  DOUB  Y  N   5  
ZXX  C11  C12  SING  Y  N   6  
ZXX  C12  C13  DOUB  Y  N   7  
ZXX  C13  C14  SING  Y  N   8  
ZXX  C14  C15  DOUB  Y  N   9  
ZXX  N22  N18  SING  N  N  10  
ZXX  N22  C23  SING  N  N  11  
ZXX  C23  C19  SING  N  N  12  
ZXX  C23  C24  SING  N  N  13  
ZXX  O25  C24  DOUB  N  N  14  
ZXX  C27  O26  SING  N  N  15  
ZXX  C28  C03  SING  N  N  16  
ZXX  C29  C03  SING  N  N  17  
ZXX  C30  C31  SING  N  N  18  
ZXX  C30  N04  SING  N  N  19  
ZXX  C30  O32  DOUB  N  N  20  
ZXX  C01  N05  SING  N  N  21  
ZXX  C01  C02  SING  N  N  22  
ZXX  C01  O06  DOUB  N  N  23  
ZXX  C02  N04  SING  N  N  24  
ZXX  C02  C03  SING  N  N  25  
ZXX  C07  O09  DOUB  N  N  26  
ZXX  C07  C08  SING  N  N  27  
ZXX  C07  N18  SING  N  N  28  
ZXX  C08  N05  SING  N  N  29  
ZXX  C15  C16  SING  Y  N  30  
ZXX  C15  O17  SING  N  N  31  
ZXX  C19  C20  SING  N  N  32  
ZXX  C24  O26  SING  N  N  33  
ZXX  C21  H1   SING  N  N  34  
ZXX  C21  H2   SING  N  N  35  
ZXX  C10  H3   SING  N  N  36  
ZXX  C10  H4   SING  N  N  37  
ZXX  C12  H5   SING  N  N  38  
ZXX  C13  H6   SING  N  N  39  
ZXX  C14  H7   SING  N  N  40  
ZXX  N22  H8   SING  N  N  41  
ZXX  C23  H9   SING  N  N  42  
ZXX  C27  H10  SING  N  N  43  
ZXX  C27  H11  SING  N  N  44  
ZXX  C27  H12  SING  N  N  45  
ZXX  C28  H13  SING  N  N  46  
ZXX  C28  H14  SING  N  N  47  
ZXX  C28  H15  SING  N  N  48  
ZXX  C29  H16  SING  N  N  49  
ZXX  C29  H17  SING  N  N  50  
ZXX  C29  H18  SING  N  N  51  
ZXX  C31  H19  SING  N  N  52  
ZXX  C31  H20  SING  N  N  53  
ZXX  C31  H21  SING  N  N  54  
ZXX  C02  H22  SING  N  N  55  
ZXX  C03  H23  SING  N  N  56  
ZXX  C08  H24  SING  N  N  57  
ZXX  C16  H25  SING  N  N  58  
ZXX  C19  H26  SING  N  N  59  
ZXX  C19  H27  SING  N  N  60  
ZXX  C20  H28  SING  N  N  61  
ZXX  C20  H29  SING  N  N  62  
ZXX  N04  H30  SING  N  N  63  
ZXX  N05  H31  SING  N  N  64  
ZXX  O17  H32  SING  N  N  65  
#   #
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
ZXX  SMILES            ACDLabs               12.01  "O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(C)=O)C(C)C"  
ZXX  InChI             InChI                 1.03   "InChI=1S/C22H32N4O6/c1-13(2)19(23-14(3)27)20(29)24-18(12-15-7-5-8-16(28)11-15)21(30)26-10-6-9-17(25-26)22(31)32-4/h5,7-8,11,13,17-19,25,28H,6,9-10,12H2,1-4H3,(H,23,27)(H,24,29)/t17-,18-,19-/m0/s1"  
ZXX  InChIKey          InChI                 1.03   IUZKEOQGDGPKJY-FHWLQOOXSA-N  
ZXX  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(C)=O)C(C)C"  
ZXX  SMILES            CACTVS                3.385  "COC(=O)[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(=O)[CH](NC(C)=O)C(C)C"  
ZXX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CCC[C@H](N2)C(=O)OC)NC(=O)C"  
ZXX  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=O)N2CCCC(N2)C(=O)OC)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
ZXX  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl (3S)-1-(N-acetyl-L-valyl-3-hydroxy-L-phenylalanyl)-1,2-diazinane-3-carboxylate"  
ZXX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZXX  "Create component"   2020-05-22  RCSB  
ZXX  "Initial release"    2020-06-24  RCSB  
ZXX  "Modify descriptor"  2021-05-21  RCSB  
##
