data_PWT
#

_chem_comp.id                                   PWT
_chem_comp.name                                 "2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H16 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-30
_chem_comp.pdbx_modified_date                   2021-01-15
_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                       264.277
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PWT
_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       6YX1
_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
PWT  C14  C1   C  0  1  N  N  N  -22.544   -3.948   -5.165  -6.779  -0.321   0.584  C14  PWT   1  
PWT  C15  C2   C  0  1  N  N  N  -22.154   -3.703   -6.606  -5.687  -0.186  -0.446  C15  PWT   2  
PWT  C16  C3   C  0  1  N  N  N  -21.269   -4.815   -7.127  -4.336  -0.046   0.258  C16  PWT   3  
PWT  C17  C4   C  0  1  N  N  N  -20.877   -4.644   -8.580  -3.227   0.091  -0.787  C17  PWT   4  
PWT  C18  C5   C  0  1  N  N  N  -20.112   -5.851   -9.046  -1.896   0.229  -0.093  C18  PWT   5  
PWT  C19  C6   C  0  1  N  N  N  -20.573   -9.247   -8.426   1.528   0.624  -1.165  C19  PWT   6  
PWT  C20  C7   C  0  1  Y  N  N  -20.040  -10.600   -8.603   2.840   0.759  -0.436  C20  PWT   7  
PWT  C21  C8   C  0  1  Y  N  N  -20.623  -11.612   -7.837   3.411   2.003  -0.266  C21  PWT   8  
PWT  C22  C9   C  0  1  Y  N  N  -20.199  -12.921   -7.929   4.616   2.129   0.403  C22  PWT   9  
PWT  O3   O1   O  0  1  N  N  N  -23.719   -4.015   -4.812  -7.719   0.437   0.570  O3   PWT  10  
PWT  O4   O2   O  0  1  N  N  N  -19.048   -5.795   -9.658  -1.840   0.219   1.118  O4   PWT  11  
PWT  O5   O3   O  0  1  N  N  N  -17.037  -10.098  -10.516   3.492  -2.801   0.383  O5   PWT  12  
PWT  O6   O4   O  0  1  N  N  N  -18.970   -9.174  -11.123   1.810  -1.822  -0.685  O6   PWT  13  
PWT  C23  C10  C  0  1  Y  N  N  -19.185  -13.249   -8.799   5.255   1.010   0.906  C23  PWT  14  
PWT  C24  C11  C  0  1  Y  N  N  -18.596  -12.268   -9.569   4.694  -0.240   0.744  C24  PWT  15  
PWT  C25  C12  C  0  1  Y  N  N  -19.016  -10.942   -9.504   3.477  -0.374   0.075  C25  PWT  16  
PWT  C26  C13  C  0  1  N  N  N  -18.253  -10.010  -10.413   2.870  -1.709  -0.102  C26  PWT  17  
PWT  N7   N1   N  0  1  N  N  N  -20.650   -7.035   -8.707  -0.769   0.364  -0.819  N7   PWT  18  
PWT  N8   N2   N  0  1  N  N  N  -19.967   -8.218   -8.872   0.437   0.489  -0.190  N8   PWT  19  
PWT  H1   H1   H  0  1  N  N  N  -21.767   -4.068   -4.425  -6.722  -1.099   1.331  H1   PWT  20  
PWT  H2   H2   H  0  1  N  N  N  -21.610   -2.749   -6.674  -5.675  -1.071  -1.082  H2   PWT  21  
PWT  H3   H3   H  0  1  N  N  N  -23.065   -3.651   -7.221  -5.871   0.698  -1.057  H3   PWT  22  
PWT  H4   H4   H  0  1  N  N  N  -21.809   -5.768   -7.022  -4.347   0.839   0.894  H4   PWT  23  
PWT  H5   H5   H  0  1  N  N  N  -20.352   -4.844   -6.520  -4.151  -0.930   0.869  H5   PWT  24  
PWT  H6   H6   H  0  1  N  N  N  -20.246   -3.749   -8.685  -3.216  -0.794  -1.423  H6   PWT  25  
PWT  H7   H7   H  0  1  N  N  N  -21.784   -4.528   -9.192  -3.412   0.975  -1.398  H7   PWT  26  
PWT  H8   H8   H  0  1  N  N  N  -20.677   -9.097   -7.341   1.360   1.509  -1.778  H8   PWT  27  
PWT  H9   H9   H  0  1  N  N  N  -21.569   -9.245   -8.894   1.556  -0.259  -1.803  H9   PWT  28  
PWT  H10  H10  H  0  1  N  N  N  -21.424  -11.364   -7.157   2.918   2.880  -0.657  H10  PWT  29  
PWT  H11  H11  H  0  1  N  N  N  -20.661  -13.685   -7.321   5.060   3.105   0.532  H11  PWT  30  
PWT  H12  H12  H  0  1  N  N  N  -16.729   -9.482  -11.170   3.056  -3.653   0.243  H12  PWT  31  
PWT  H13  H13  H  0  1  N  N  N  -18.851  -14.273   -8.879   6.196   1.115   1.427  H13  PWT  32  
PWT  H14  H14  H  0  1  N  N  N  -17.791  -12.534  -10.238   5.192  -1.112   1.141  H14  PWT  33  
PWT  H15  H15  H  0  1  N  N  N  -21.573   -7.057   -8.324  -0.814   0.373  -1.788  H15  PWT  34  
PWT  H16  H16  H  0  1  N  N  N  -19.805   -8.351   -9.850   0.430   1.266   0.454  H16  PWT  35  
#   #
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
PWT  O6   C26  DOUB  N  N   1  
PWT  O5   C26  SING  N  N   2  
PWT  C26  C25  SING  N  N   3  
PWT  O4   C18  DOUB  N  N   4  
PWT  C24  C25  DOUB  Y  N   5  
PWT  C24  C23  SING  Y  N   6  
PWT  C25  C20  SING  Y  N   7  
PWT  C18  N7   SING  N  N   8  
PWT  C18  C17  SING  N  N   9  
PWT  N8   N7   SING  N  N  10  
PWT  N8   C19  SING  N  N  11  
PWT  C23  C22  DOUB  Y  N  12  
PWT  C20  C19  SING  N  N  13  
PWT  C20  C21  DOUB  Y  N  14  
PWT  C17  C16  SING  N  N  15  
PWT  C22  C21  SING  Y  N  16  
PWT  C16  C15  SING  N  N  17  
PWT  C15  C14  SING  N  N  18  
PWT  C14  O3   DOUB  N  N  19  
PWT  C14  H1   SING  N  N  20  
PWT  C15  H2   SING  N  N  21  
PWT  C15  H3   SING  N  N  22  
PWT  C16  H4   SING  N  N  23  
PWT  C16  H5   SING  N  N  24  
PWT  C17  H6   SING  N  N  25  
PWT  C17  H7   SING  N  N  26  
PWT  C19  H8   SING  N  N  27  
PWT  C19  H9   SING  N  N  28  
PWT  C21  H10  SING  N  N  29  
PWT  C22  H11  SING  N  N  30  
PWT  O5   H12  SING  N  N  31  
PWT  C23  H13  SING  N  N  32  
PWT  C24  H14  SING  N  N  33  
PWT  N7   H15  SING  N  N  34  
PWT  N8   H16  SING  N  N  35  
#   #
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
PWT  InChI             InChI                 1.03   "InChI=1S/C13H16N2O4/c16-8-4-3-7-12(17)15-14-9-10-5-1-2-6-11(10)13(18)19/h1-2,5-6,8,14H,3-4,7,9H2,(H,15,17)(H,18,19)"  
PWT  InChIKey          InChI                 1.03   WAEOIFKXEDZIQC-UHFFFAOYSA-N  
PWT  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccccc1CNNC(=O)CCCC=O"  
PWT  SMILES            CACTVS                3.385  "OC(=O)c1ccccc1CNNC(=O)CCCC=O"  
PWT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O"  
PWT  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          PWT
_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-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic 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
PWT  "Create component"  2020-04-30  PDBE  
PWT  "Initial release"   2021-01-20  RCSB  
##
