data_FHK
#

_chem_comp.id                                   FHK
_chem_comp.name                                 "4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H14 N2 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-06
_chem_comp.pdbx_modified_date                   2019-05-30
_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                       422.411
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FHK
_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       6GZV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
FHK  O6   O1   O  0  1  N  N  N  17.489  55.447  128.436  -4.039   4.423  -0.959  O6   FHK   1  
FHK  O5   O2   O  0  1  N  N  N  16.330  56.812  129.601  -5.475   3.847   0.635  O5   FHK   2  
FHK  C21  C1   C  0  1  N  N  N  17.138  55.913  129.585  -4.649   3.501  -0.187  C21  FHK   3  
FHK  O4   O3   O  0  1  N  N  N  21.641  59.984  131.705   3.900  -1.591  -1.451  O4   FHK   4  
FHK  C20  C2   C  0  1  Y  N  N  22.456  62.950  132.169   6.416   0.255  -0.989  C20  FHK   5  
FHK  C19  C3   C  0  1  Y  N  N  22.835  64.180  132.725   7.305   1.227  -0.558  C19  FHK   6  
FHK  C18  C4   C  0  1  Y  N  N  23.130  64.289  134.093   6.921   2.157   0.391  C18  FHK   7  
FHK  C17  C5   C  0  1  Y  N  N  23.076  63.164  134.926   5.641   2.129   0.923  C17  FHK   8  
FHK  O3   O4   O  0  1  N  N  N  22.818  60.300  136.084   2.649   1.436   1.641  O3   FHK   9  
FHK  C16  C6   C  0  1  N  N  N  22.584  60.602  134.934   3.340   0.840   0.839  C16  FHK  10  
FHK  C15  C7   C  0  1  Y  N  N  22.712  61.953  134.345   4.742   1.163   0.502  C15  FHK  11  
FHK  C14  C8   C  0  1  Y  N  N  22.396  61.852  133.020   5.134   0.215  -0.466  C14  FHK  12  
FHK  C13  C9   C  0  1  N  N  N  22.025  60.444  132.759   3.956  -0.651  -0.684  C13  FHK  13  
FHK  N2   N1   N  0  1  N  N  N  22.167  59.785  133.936   2.957  -0.223   0.109  N2   FHK  14  
FHK  C12  C10  C  0  1  Y  N  N  22.011  56.088  133.322  -0.533  -0.871   1.077  C12  FHK  15  
FHK  C11  C11  C  0  1  Y  N  N  22.264  57.446  133.137   0.720  -0.292   1.022  C11  FHK  16  
FHK  C10  C12  C  0  1  Y  N  N  21.896  58.383  134.112   1.685  -0.809   0.168  C10  FHK  17  
FHK  C9   C13  C  0  1  Y  N  N  21.267  57.934  135.276   1.388  -1.907  -0.628  C9   FHK  18  
FHK  C8   C14  C  0  1  Y  N  N  21.021  56.577  135.472   0.133  -2.481  -0.569  C8   FHK  19  
FHK  C7   C15  C  0  1  Y  N  N  21.385  55.654  134.493  -0.826  -1.964   0.283  C7   FHK  20  
FHK  O2   O5   O  0  1  N  N  N  21.842  53.075  133.874  -2.265  -4.047  -0.078  O2   FHK  21  
FHK  O1   O6   O  0  1  N  N  N  20.796  53.710  136.173  -2.963  -2.361   1.630  O1   FHK  22  
FHK  S1   S1   S  0  1  N  N  N  21.055  53.927  134.755  -2.423  -2.705   0.361  S1   FHK  23  
FHK  N1   N2   N  0  1  N  N  N  19.490  53.741  134.240  -3.369  -1.951  -0.770  N1   FHK  24  
FHK  C6   C16  C  0  1  Y  N  N  19.317  53.769  131.864  -3.054   0.346  -1.424  C6   FHK  25  
FHK  C5   C17  C  0  1  Y  N  N  18.955  54.265  133.113  -3.685  -0.605  -0.626  C5   FHK  26  
FHK  C4   C18  C  0  1  Y  N  N  18.007  55.275  133.209  -4.632  -0.210   0.316  C4   FHK  27  
FHK  C3   C19  C  0  1  Y  N  N  17.427  55.805  132.057  -4.945   1.117   0.461  C3   FHK  28  
FHK  C2   C20  C  0  1  Y  N  N  17.782  55.313  130.797  -4.314   2.074  -0.340  C2   FHK  29  
FHK  C1   C21  C  0  1  Y  N  N  18.727  54.282  130.706  -3.359   1.675  -1.281  C1   FHK  30  
FHK  H2   H1   H  0  1  N  N  N  17.027  55.915  127.750  -4.292   5.346  -0.822  H2   FHK  31  
FHK  H14  H2   H  0  1  N  N  N  22.220  62.859  131.119   6.720  -0.466  -1.734  H14  FHK  32  
FHK  H13  H3   H  0  1  N  N  N  22.901  65.054  132.094   8.305   1.259  -0.965  H13  FHK  33  
FHK  H12  H4   H  0  1  N  N  N  23.401  65.249  134.507   7.622   2.909   0.719  H12  FHK  34  
FHK  H11  H5   H  0  1  N  N  N  23.308  63.234  135.978   5.347   2.857   1.664  H11  FHK  35  
FHK  H10  H6   H  0  1  N  N  N  22.298  55.375  132.564  -1.282  -0.472   1.744  H10  FHK  36  
FHK  H9   H7   H  0  1  N  N  N  22.749  57.780  132.232   0.949   0.562   1.642  H9   FHK  37  
FHK  H8   H8   H  0  1  N  N  N  20.969  58.646  136.031   2.136  -2.311  -1.293  H8   FHK  38  
FHK  H7   H9   H  0  1  N  N  N  20.548  56.240  136.383  -0.099  -3.335  -1.188  H7   FHK  39  
FHK  H1   H10  H  0  1  N  N  N  18.925  54.093  134.986  -3.703  -2.448  -1.533  H1   FHK  40  
FHK  H6   H11  H  0  1  N  N  N  20.056  52.985  131.790  -2.321   0.037  -2.154  H6   FHK  41  
FHK  H5   H12  H  0  1  N  N  N  17.718  55.651  134.179  -5.119  -0.950   0.933  H5   FHK  42  
FHK  H4   H13  H  0  1  N  N  N  16.700  56.599  132.138  -5.680   1.422   1.191  H4   FHK  43  
FHK  H3   H14  H  0  1  N  N  N  18.999  53.884  129.740  -2.867   2.412  -1.897  H3   FHK  44  
#   #
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
FHK  O6   C21  SING  N  N   1  
FHK  C21  O5   DOUB  N  N   2  
FHK  C21  C2   SING  N  N   3  
FHK  C1   C2   DOUB  Y  N   4  
FHK  C1   C6   SING  Y  N   5  
FHK  C2   C3   SING  Y  N   6  
FHK  O4   C13  DOUB  N  N   7  
FHK  C6   C5   DOUB  Y  N   8  
FHK  C3   C4   DOUB  Y  N   9  
FHK  C20  C19  DOUB  Y  N  10  
FHK  C20  C14  SING  Y  N  11  
FHK  C19  C18  SING  Y  N  12  
FHK  C13  C14  SING  N  N  13  
FHK  C13  N2   SING  N  N  14  
FHK  C14  C15  DOUB  Y  N  15  
FHK  C5   C4   SING  Y  N  16  
FHK  C5   N1   SING  N  N  17  
FHK  C11  C12  DOUB  Y  N  18  
FHK  C11  C10  SING  Y  N  19  
FHK  C12  C7   SING  Y  N  20  
FHK  O2   S1   DOUB  N  N  21  
FHK  N2   C10  SING  N  N  22  
FHK  N2   C16  SING  N  N  23  
FHK  C18  C17  DOUB  Y  N  24  
FHK  C10  C9   DOUB  Y  N  25  
FHK  N1   S1   SING  N  N  26  
FHK  C15  C17  SING  Y  N  27  
FHK  C15  C16  SING  N  N  28  
FHK  C7   S1   SING  N  N  29  
FHK  C7   C8   DOUB  Y  N  30  
FHK  S1   O1   DOUB  N  N  31  
FHK  C16  O3   DOUB  N  N  32  
FHK  C9   C8   SING  Y  N  33  
FHK  O6   H2   SING  N  N  34  
FHK  C20  H14  SING  N  N  35  
FHK  C19  H13  SING  N  N  36  
FHK  C18  H12  SING  N  N  37  
FHK  C17  H11  SING  N  N  38  
FHK  C12  H10  SING  N  N  39  
FHK  C11  H9   SING  N  N  40  
FHK  C9   H8   SING  N  N  41  
FHK  C8   H7   SING  N  N  42  
FHK  N1   H1   SING  N  N  43  
FHK  C6   H6   SING  N  N  44  
FHK  C4   H5   SING  N  N  45  
FHK  C3   H4   SING  N  N  46  
FHK  C1   H3   SING  N  N  47  
#   #
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
FHK  InChI             InChI                 1.03   "InChI=1S/C21H14N2O6S/c24-19-17-3-1-2-4-18(17)20(25)23(19)15-9-11-16(12-10-15)30(28,29)22-14-7-5-13(6-8-14)21(26)27/h1-12,22H,(H,26,27)"  
FHK  InChIKey          InChI                 1.03   KCHARURJHJMOQX-UHFFFAOYSA-N  
FHK  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(N[S](=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1"  
FHK  SMILES            CACTVS                3.385  "OC(=O)c1ccc(N[S](=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1"  
FHK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)C(=O)O"  
FHK  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          FHK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]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
FHK  "Create component"  2018-07-06  EBI   
FHK  "Initial release"   2019-06-05  RCSB  
##
