data_UKJ
#

_chem_comp.id                                   UKJ
_chem_comp.name                                 "1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H7 Br F3 N O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-20
_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                       426.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UKJ
_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       6X21
_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
UKJ  O5   O1   O   -1  1  N  N  N  25.124   0.898  -13.500  -2.591  -3.335   1.848  O5   UKJ   1  
UKJ  N1   N1   N    1  1  N  N  N  25.843  -0.057  -12.899  -1.553  -2.880   1.403  N1   UKJ   2  
UKJ  O4   O2   O    0  1  N  N  N  26.878  -0.528  -13.656  -0.492  -3.423   1.656  O4   UKJ   3  
UKJ  C3   C1   C    0  1  Y  N  N  25.739  -0.321  -11.533  -1.580  -1.670   0.552  C3   UKJ   4  
UKJ  C2   C2   C    0  1  Y  N  N  26.877  -0.460  -10.777  -2.782  -1.053   0.265  C2   UKJ   5  
UKJ  C4   C3   C    0  1  Y  N  N  24.499  -0.330  -10.848  -0.397  -1.151   0.045  C4   UKJ   6  
UKJ  O3   O3   O    0  1  N  N  N  23.385  -0.202  -11.656   0.787  -1.752   0.330  O3   UKJ   7  
UKJ  C11  C4   C    0  1  Y  N  N  22.108  -0.535  -11.217   1.921  -1.202  -0.179  C11  UKJ   8  
UKJ  C10  C5   C    0  1  Y  N  N  21.462   0.509  -10.657   2.610  -0.238   0.544  C10  UKJ   9  
UKJ  C9   C6   C    0  1  Y  N  N  20.217   0.254  -10.192   3.763   0.320   0.026  C9   UKJ  10  
UKJ  BR1  BR1  BR   0  0  N  N  N  19.280   1.720   -9.567   4.703   1.633   1.011  BR1  UKJ  11  
UKJ  C12  C7   C    0  1  Y  N  N  21.556  -1.818  -11.306   2.393  -1.606  -1.418  C12  UKJ  12  
UKJ  C13  C8   C    0  1  Y  N  N  20.240  -1.994  -10.801   3.548  -1.045  -1.934  C13  UKJ  13  
UKJ  F3   F1   F    0  1  N  N  N  19.499  -3.206  -10.966   4.010  -1.438  -3.142  F3   UKJ  14  
UKJ  C8   C9   C    0  1  Y  N  N  19.574  -0.913  -10.289   4.232  -0.080  -1.213  C8   UKJ  15  
UKJ  C5   C10  C    0  1  Y  N  N  24.387  -0.504   -9.483  -0.426  -0.016  -0.753  C5   UKJ  16  
UKJ  C6   C11  C    0  1  Y  N  N  25.564  -0.703   -8.736  -1.632   0.594  -1.042  C6   UKJ  17  
UKJ  C1   C12  C    0  1  Y  N  N  26.762  -0.690   -9.409  -2.809   0.077  -0.531  C1   UKJ  18  
UKJ  S1   S1   S    0  1  N  N  N  28.130  -0.907   -8.518  -4.344   0.861  -0.895  S1   UKJ  19  
UKJ  O1   O4   O    0  1  N  N  N  29.061  -1.653   -9.246  -4.116   1.519  -2.134  O1   UKJ  20  
UKJ  O2   O5   O    0  1  N  N  N  27.754  -1.476   -7.216  -5.304  -0.181  -0.785  O2   UKJ  21  
UKJ  C7   C13  C    0  1  N  N  N  28.709   0.663   -8.229  -4.562   2.071   0.438  C7   UKJ  22  
UKJ  F1   F2   F    0  1  N  N  N  27.834   1.588   -7.779  -4.593   1.408   1.669  F1   UKJ  23  
UKJ  F2   F3   F    0  1  N  N  N  29.175   1.242   -9.326  -3.497   2.978   0.423  F2   UKJ  24  
UKJ  H1   H1   H    0  1  N  N  N  27.851  -0.392  -11.239  -3.703  -1.454   0.663  H1   UKJ  25  
UKJ  H2   H2   H    0  1  N  N  N  21.911   1.488  -10.584   2.246   0.075   1.511  H2   UKJ  26  
UKJ  H3   H3   H    0  1  N  N  N  22.107  -2.639  -11.740   1.861  -2.359  -1.981  H3   UKJ  27  
UKJ  H4   H4   H    0  1  N  N  N  18.546  -1.002   -9.969   5.133   0.357  -1.617  H4   UKJ  28  
UKJ  H5   H5   H    0  1  N  N  N  23.421  -0.488   -9.000   0.493   0.391  -1.149  H5   UKJ  29  
UKJ  H6   H6   H    0  1  N  N  N  25.526  -0.861   -7.668  -1.655   1.477  -1.663  H6   UKJ  30  
UKJ  H7   H7   H    0  1  N  N  N  29.522   0.543   -7.498  -5.499   2.609   0.291  H7   UKJ  31  
#   #
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
UKJ  O4   N1   DOUB  N  N   1  
UKJ  O5   N1   SING  N  N   2  
UKJ  N1   C3   SING  N  N   3  
UKJ  O3   C11  SING  N  N   4  
UKJ  O3   C4   SING  N  N   5  
UKJ  C3   C4   DOUB  Y  N   6  
UKJ  C3   C2   SING  Y  N   7  
UKJ  C12  C11  DOUB  Y  N   8  
UKJ  C12  C13  SING  Y  N   9  
UKJ  C11  C10  SING  Y  N  10  
UKJ  F3   C13  SING  N  N  11  
UKJ  C4   C5   SING  Y  N  12  
UKJ  C13  C8   DOUB  Y  N  13  
UKJ  C2   C1   DOUB  Y  N  14  
UKJ  C10  C9   DOUB  Y  N  15  
UKJ  C8   C9   SING  Y  N  16  
UKJ  C9   BR1  SING  N  N  17  
UKJ  C5   C6   DOUB  Y  N  18  
UKJ  C1   C6   SING  Y  N  19  
UKJ  C1   S1   SING  N  N  20  
UKJ  F2   C7   SING  N  N  21  
UKJ  O1   S1   DOUB  N  N  22  
UKJ  S1   C7   SING  N  N  23  
UKJ  S1   O2   DOUB  N  N  24  
UKJ  C7   F1   SING  N  N  25  
UKJ  C2   H1   SING  N  N  26  
UKJ  C10  H2   SING  N  N  27  
UKJ  C12  H3   SING  N  N  28  
UKJ  C8   H4   SING  N  N  29  
UKJ  C5   H5   SING  N  N  30  
UKJ  C6   H6   SING  N  N  31  
UKJ  C7   H7   SING  N  N  32  
#   #
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
UKJ  SMILES            ACDLabs               12.01  "[O-][N+](c1c(ccc(c1)S(C(F)F)(=O)=O)Oc2cc(Br)cc(c2)F)=O"  
UKJ  InChI             InChI                 1.03   "InChI=1S/C13H7BrF3NO5S/c14-7-3-8(15)5-9(4-7)23-12-2-1-10(6-11(12)18(19)20)24(21,22)13(16)17/h1-6,13H"  
UKJ  InChIKey          InChI                 1.03   DRYZYPGPBXQGKZ-UHFFFAOYSA-N  
UKJ  SMILES_CANONICAL  CACTVS                3.385  "[O-][N+](=O)c1cc(ccc1Oc2cc(F)cc(Br)c2)[S](=O)(=O)C(F)F"  
UKJ  SMILES            CACTVS                3.385  "[O-][N+](=O)c1cc(ccc1Oc2cc(F)cc(Br)c2)[S](=O)(=O)C(F)F"  
UKJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1S(=O)(=O)C(F)F)[N+](=O)[O-])Oc2cc(cc(c2)Br)F"  
UKJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1S(=O)(=O)C(F)F)[N+](=O)[O-])Oc2cc(cc(c2)Br)F"  
#   #
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
UKJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene"  
UKJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[bis(fluoranyl)methylsulfonyl]-1-(3-bromanyl-5-fluoranyl-phenoxy)-2-nitro-benzene"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UKJ  "Create component"  2020-05-20  RCSB  
UKJ  "Initial release"   2021-05-26  RCSB  
##
