data_WZT
#

_chem_comp.id                                   WZT
_chem_comp.name                                 "(phenylmethyl) dihydrogen phosphate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H9 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-09
_chem_comp.pdbx_modified_date                   2021-12-17
_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                       188.118
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WZT
_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       7LNT
_chem_comp.pdbx_subcomponent_list               ?
_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
WZT  O   O1  O  0  1  N  N  N  -18.574   -6.806   6.105  -2.994  -0.248  -1.542  O   WZT   1  
WZT  C1  C1  C  0  1  N  N  N  -19.078   -9.223   7.670   0.154   0.023   0.895  C1  WZT   2  
WZT  C2  C2  C  0  1  Y  N  N  -18.996  -10.566   8.358   1.583   0.013   0.417  C2  WZT   3  
WZT  C3  C3  C  0  1  Y  N  N  -18.716  -10.637   9.718   2.228   1.205   0.143  C3  WZT   4  
WZT  C4  C4  C  0  1  Y  N  N  -18.637  -11.875  10.346   3.539   1.196  -0.296  C4  WZT   5  
WZT  C5  C5  C  0  1  Y  N  N  -18.837  -13.040   9.614   4.204  -0.004  -0.461  C5  WZT   6  
WZT  C6  C6  C  0  1  Y  N  N  -19.114  -12.969   8.253   3.559  -1.195  -0.187  C6  WZT   7  
WZT  C7  C7  C  0  1  Y  N  N  -19.191  -11.732   7.625   2.250  -1.186   0.257  C7  WZT   8  
WZT  O1  O2  O  0  1  N  N  N  -18.027   -9.128   6.710  -0.726  -0.036  -0.230  O1  WZT   9  
WZT  O2  O3  O  0  1  N  N  N  -16.718   -8.075   4.916  -2.820   1.357   0.533  O2  WZT  10  
WZT  O3  O4  O  0  1  N  N  N  -19.139   -8.738   4.558  -2.742  -1.151   0.802  O3  WZT  11  
WZT  P1  P1  P  0  1  N  N  N  -18.122   -8.101   5.474  -2.329  -0.044  -0.090  P1  WZT  12  
WZT  H1  H1  H  0  1  N  N  N  -19.453   -6.600   5.811  -3.961  -0.263  -1.533  H1  WZT  13  
WZT  H2  H2  H  0  1  N  N  N  -18.971   -8.420   8.414  -0.020  -0.840   1.538  H2  WZT  14  
WZT  H3  H3  H  0  1  N  N  N  -20.050   -9.127   7.164  -0.036   0.938   1.456  H3  WZT  15  
WZT  H4  H4  H  0  1  N  N  N  -18.560   -9.732  10.286   1.707   2.143   0.271  H4  WZT  16  
WZT  H5  H5  H  0  1  N  N  N  -18.420  -11.932  11.403   4.042   2.127  -0.511  H5  WZT  17  
WZT  H6  H6  H  0  1  N  N  N  -18.777  -14.001  10.103   5.228  -0.011  -0.804  H6  WZT  18  
WZT  H7  H7  H  0  1  N  N  N  -19.269  -13.874   7.685   4.079  -2.133  -0.316  H7  WZT  19  
WZT  H8  H8  H  0  1  N  N  N  -19.402  -11.676   6.567   1.746  -2.118   0.471  H8  WZT  20  
WZT  H9  H9  H  0  1  N  N  N  -16.711   -8.477   4.055  -2.584   2.129  -0.001  H9  WZT  21  
#   #
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
WZT  O3  P1  DOUB  N  N   1  
WZT  O2  P1  SING  N  N   2  
WZT  P1  O   SING  N  N   3  
WZT  P1  O1  SING  N  N   4  
WZT  O1  C1  SING  N  N   5  
WZT  C7  C6  DOUB  Y  N   6  
WZT  C7  C2  SING  Y  N   7  
WZT  C1  C2  SING  N  N   8  
WZT  C6  C5  SING  Y  N   9  
WZT  C2  C3  DOUB  Y  N  10  
WZT  C5  C4  DOUB  Y  N  11  
WZT  C3  C4  SING  Y  N  12  
WZT  O   H1  SING  N  N  13  
WZT  C1  H2  SING  N  N  14  
WZT  C1  H3  SING  N  N  15  
WZT  C3  H4  SING  N  N  16  
WZT  C4  H5  SING  N  N  17  
WZT  C5  H6  SING  N  N  18  
WZT  C6  H7  SING  N  N  19  
WZT  C7  H8  SING  N  N  20  
WZT  O2  H9  SING  N  N  21  
#   #
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
WZT  InChI             InChI                 1.03   "InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)"  
WZT  InChIKey          InChI                 1.03   YTFJQDNGSQJFNA-UHFFFAOYSA-N  
WZT  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)OCc1ccccc1"  
WZT  SMILES            CACTVS                3.385  "O[P](O)(=O)OCc1ccccc1"  
WZT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COP(=O)(O)O"  
WZT  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COP(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          WZT
_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       "(phenylmethyl) dihydrogen phosphate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WZT  "Create component"  2021-02-09  RCSB  
WZT  "Initial release"   2021-12-22  RCSB  
##
