data_KFH
#

_chem_comp.id                                   KFH
_chem_comp.name                                 "2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H3 F4 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-20
_chem_comp.pdbx_modified_date                   2020-04-10
_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                       229.152
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KFH
_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       6RRI
_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
KFH  C4  C1  C  0  1  Y  N  N  16.704   3.636  13.820  -1.874   1.199   0.016  C4  KFH   1  
KFH  C5  C2  C  0  1  Y  N  N  16.332   2.608  14.657  -0.488   1.199  -0.025  C5  KFH   2  
KFH  N   N1  N  0  1  N  N  N  15.581   0.207  16.411   2.502   0.001   1.469  N   KFH   3  
KFH  C   C3  C  0  1  Y  N  N  15.571   2.862  15.797   0.203  -0.000  -0.045  C   KFH   4  
KFH  O   O1  O  0  1  N  N  N  15.708   1.921  18.188   2.349   1.249  -0.655  O   KFH   5  
KFH  C1  C4  C  0  1  Y  N  N  15.175   4.172  16.014  -0.488  -1.199  -0.024  C1  KFH   6  
KFH  C2  C5  C  0  1  Y  N  N  15.548   5.177  15.153  -1.874  -1.198   0.017  C2  KFH   7  
KFH  C3  C6  C  0  1  Y  N  N  16.323   4.932  14.053  -2.566   0.000   0.037  C3  KFH   8  
KFH  F   F1  F  0  1  N  N  N  14.398   4.485  17.064   0.187  -2.368  -0.044  F   KFH   9  
KFH  F1  F2  F  0  1  N  N  N  15.116   6.427  15.399  -2.549  -2.368   0.038  F1  KFH  10  
KFH  F2  F3  F  0  1  N  N  N  17.502   3.354  12.767  -2.549   2.369   0.041  F2  KFH  11  
KFH  F3  F4  F  0  1  N  N  N  16.695   1.357  14.312   0.187   2.368  -0.046  F3  KFH  12  
KFH  O1  O2  O  0  1  N  N  N  13.628   1.645  16.877   2.349  -1.250  -0.653  O1  KFH  13  
KFH  S   S1  S  0  1  N  N  N  15.066   1.604  16.946   1.964  -0.000  -0.097  S   KFH  14  
KFH  H1  H1  H  0  1  N  N  N  15.306  -0.515  17.045   1.865   0.002   2.200  H1  KFH  15  
KFH  H2  H2  H  0  1  N  N  N  15.184   0.028  15.511   3.454   0.001   1.655  H2  KFH  16  
KFH  H3  H3  H  0  1  N  N  N  16.624   5.731  13.392  -3.645   0.000   0.069  H3  KFH  17  
#   #
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
KFH  F2  C4  SING  N  N   1  
KFH  C4  C3  DOUB  Y  N   2  
KFH  C4  C5  SING  Y  N   3  
KFH  C3  C2  SING  Y  N   4  
KFH  F3  C5  SING  N  N   5  
KFH  C5  C   DOUB  Y  N   6  
KFH  C2  F1  SING  N  N   7  
KFH  C2  C1  DOUB  Y  N   8  
KFH  C   C1  SING  Y  N   9  
KFH  C   S   SING  N  N  10  
KFH  C1  F   SING  N  N  11  
KFH  N   S   SING  N  N  12  
KFH  O1  S   DOUB  N  N  13  
KFH  S   O   DOUB  N  N  14  
KFH  N   H1  SING  N  N  15  
KFH  N   H2  SING  N  N  16  
KFH  C3  H3  SING  N  N  17  
#   #
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
KFH  InChI             InChI                 1.03   "InChI=1S/C6H3F4NO2S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1H,(H2,11,12,13)"  
KFH  InChIKey          InChI                 1.03   MYYBXTFMTDFNCM-UHFFFAOYSA-N  
KFH  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1c(F)c(F)cc(F)c1F"  
KFH  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1c(F)c(F)cc(F)c1F"  
KFH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F"  
KFH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F"  
#
_pdbx_chem_comp_identifier.comp_id          KFH
_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       "2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KFH  "Create component"  2019-05-20  PDBE  
KFH  "Initial release"   2020-04-15  RCSB  
##