data_P3K
#

_chem_comp.id                                   P3K
_chem_comp.name                                 "2,3-bis(oxidanyl)benzenecarbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-14
_chem_comp.pdbx_modified_date                   2020-12-25
_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                       135.120
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P3K
_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       6YO3
_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
P3K  C4  C1  C  0  1  Y  N  N  -38.323  6.499  7.452   0.821  -2.059  -0.013  C4  P3K   1  
P3K  C5  C2  C  0  1  Y  N  N  -38.262  5.446  6.558   1.804  -1.084   0.007  C5  P3K   2  
P3K  C6  C3  C  0  1  Y  N  N  -37.461  5.537  5.435   1.458   0.257   0.025  C6  P3K   3  
P3K  C7  C4  C  0  1  Y  N  N  -36.697  6.695  5.226   0.118   0.630   0.023  C7  P3K   4  
P3K  N1  N1  N  0  1  N  N  N  -35.342  9.899  5.660  -3.356   0.310   0.002  N1  P3K   5  
P3K  C3  C5  C  0  1  Y  N  N  -37.552  7.638  7.269  -0.511  -1.706  -0.020  C3  P3K   6  
P3K  C1  C6  C  0  1  N  N  N  -35.982  8.963  5.902  -2.259   0.015   0.003  C1  P3K   7  
P3K  C2  C7  C  0  1  Y  N  N  -36.735  7.752  6.146  -0.876  -0.356   0.004  C2  P3K   8  
P3K  O1  O1  O  0  1  N  N  N  -37.365  4.529  4.512   2.428   1.210   0.044  O1  P3K   9  
P3K  O2  O2  O  0  1  N  N  N  -35.943  6.727  4.104  -0.225   1.944   0.042  O2  P3K  10  
P3K  H1  H1  H  0  1  N  N  N  -38.981  6.434  8.306   1.100  -3.102  -0.027  H1  P3K  11  
P3K  H2  H2  H  0  1  N  N  N  -38.841  4.552  6.737   2.845  -1.370   0.008  H2  P3K  12  
P3K  H3  H3  H  0  1  N  N  N  -37.585  8.436  7.996  -1.273  -2.471  -0.040  H3  P3K  13  
P3K  H4  H4  H  0  1  N  N  N  -37.928  3.809  4.770   2.714   1.498  -0.833  H4  P3K  14  
P3K  H5  H5  H  0  1  N  N  N  -35.470  7.550  4.063  -0.320   2.338  -0.836  H5  P3K  15  
#   #
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
P3K  O2  C7  SING  N  N   1  
P3K  O1  C6  SING  N  N   2  
P3K  C7  C6  DOUB  Y  N   3  
P3K  C7  C2  SING  Y  N   4  
P3K  C6  C5  SING  Y  N   5  
P3K  N1  C1  TRIP  N  N   6  
P3K  C1  C2  SING  N  N   7  
P3K  C2  C3  DOUB  Y  N   8  
P3K  C5  C4  DOUB  Y  N   9  
P3K  C3  C4  SING  Y  N  10  
P3K  C4  H1  SING  N  N  11  
P3K  C5  H2  SING  N  N  12  
P3K  C3  H3  SING  N  N  13  
P3K  O1  H4  SING  N  N  14  
P3K  O2  H5  SING  N  N  15  
#   #
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
P3K  InChI             InChI                 1.03   "InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H"  
P3K  InChIKey          InChI                 1.03   XHPDHXXZBWDFIB-UHFFFAOYSA-N  
P3K  SMILES_CANONICAL  CACTVS                3.385  "Oc1cccc(C#N)c1O"  
P3K  SMILES            CACTVS                3.385  "Oc1cccc(C#N)c1O"  
P3K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)O)O)C#N"  
P3K  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)O)O)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          P3K
_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       "2,3-bis(oxidanyl)benzenecarbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P3K  "Create component"  2020-04-14  PDBE  
P3K  "Initial release"   2020-12-30  RCSB  
##
