data_FIH
#

_chem_comp.id                                   FIH
_chem_comp.name                                 "5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H14 F N O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC ACI"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-10-06
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       391.436
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FIH
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2D3Z
_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
FIH  C1    C1    C  0  1  Y  N  N  13.180  31.379  73.304  -4.271   1.822  -0.281  C1    FIH   1  
FIH  C2    C2    C  0  1  Y  N  N  13.130  30.396  72.270  -5.429   1.087  -0.081  C2    FIH   2  
FIH  C3    C3    C  0  1  Y  N  N  11.885  29.790  71.962  -5.359  -0.277   0.155  C3    FIH   3  
FIH  C4    C4    C  0  1  Y  N  N  10.711  30.154  72.666  -4.134  -0.910   0.192  C4    FIH   4  
FIH  C5    C5    C  0  1  Y  N  N  10.739  31.136  73.700  -2.965  -0.175  -0.010  C5    FIH   5  
FIH  C6    C6    C  0  1  Y  N  N  11.996  31.747  74.012  -3.041   1.199  -0.241  C6    FIH   6  
FIH  C7    C7    C  0  1  Y  N  N   7.076  31.905  74.985   0.562  -2.336   0.467  C7    FIH   7  
FIH  C8    C8    C  0  1  Y  N  N   7.915  32.273  76.028   0.584  -1.389  -0.559  C8    FIH   8  
FIH  C9    C9    C  0  1  Y  N  N   9.297  32.041  75.690  -0.546  -0.639  -0.777  C9    FIH   9  
FIH  C10   C10   C  0  1  Y  N  N   9.482  31.507  74.415  -1.650  -0.849   0.028  C10   FIH  10  
FIH  S11   S11   S  0  1  Y  N  N   7.957  31.300  73.667  -1.085  -2.138   1.125  S11   FIH  11  
FIH  F12   F12   F  0  1  N  N  N  14.210  30.053  71.611  -6.631   1.703  -0.116  F12   FIH  12  
FIH  C14   C14   C  0  1  N  N  N   5.595  32.013  74.989   1.583  -3.219   0.881  C14   FIH  13  
FIH  O15   O15   O  0  1  N  N  N   4.969  31.406  74.095   1.367  -4.064   1.912  O15   FIH  14  
FIH  O16   O16   O  0  1  N  N  N   5.048  32.711  75.869   2.658  -3.218   0.310  O16   FIH  15  
FIH  N17   N17   N  0  1  N  N  N   7.461  32.824  77.308   1.720  -1.214  -1.345  N17   FIH  16  
FIH  S18   S18   S  0  1  N  N  N   8.182  34.198  78.007   2.127   0.297  -1.886  S18   FIH  17  
FIH  C19   C19   C  0  1  Y  N  N   7.350  36.387  76.455   1.339   2.019   0.080  C19   FIH  18  
FIH  C20   C20   C  0  1  Y  N  N   8.449  35.569  76.863   2.392   1.311  -0.470  C20   FIH  19  
FIH  C21   C21   C  0  1  Y  N  N   9.758  35.837  76.362   3.652   1.400   0.091  C21   FIH  20  
FIH  C22   C22   C  0  1  Y  N  N   9.968  36.915  75.458   3.860   2.196   1.201  C22   FIH  21  
FIH  C23   C23   C  0  1  Y  N  N   8.875  37.729  75.052   2.808   2.904   1.751  C23   FIH  22  
FIH  C24   C24   C  0  1  Y  N  N   7.567  37.464  75.552   1.547   2.812   1.194  C24   FIH  23  
FIH  C25   C25   C  0  1  N  N  N   9.103  38.867  74.094   3.035   3.772   2.962  C25   FIH  24  
FIH  O26   O26   O  0  1  N  N  N   9.466  33.756  78.538   0.960   0.809  -2.515  O26   FIH  25  
FIH  O27   O27   O  0  1  N  N  N   7.274  34.633  79.065   3.399   0.157  -2.504  O27   FIH  26  
FIH  H1    H1    H  0  1  N  N  N  14.121  31.848  73.553  -4.332   2.884  -0.465  H1    FIH  27  
FIH  H3    H3    H  0  1  N  N  N  11.832  29.044  71.183  -6.264  -0.844   0.311  H3    FIH  28  
FIH  H4    H4    H  0  1  N  N  N   9.775  29.678  72.414  -4.081  -1.973   0.375  H4    FIH  29  
FIH  H6    H6    H  0  1  N  N  N  12.049  32.494  74.791  -2.139   1.773  -0.397  H6    FIH  30  
FIH  H9    H9    H  0  1  N  N  N  10.114  32.260  76.362  -0.571   0.101  -1.563  H9    FIH  31  
FIH  H15   H15   H  0  1  N  N  N   4.038  31.563  74.198   2.181  -4.572   2.031  H15   FIH  32  
FIH  H17   H17   H  0  1  N  N  N   6.502  33.068  77.168   2.274  -1.977  -1.574  H17   FIH  33  
FIH  H19   H19   H  0  1  N  N  N   6.358  36.188  76.831   0.355   1.950  -0.358  H19   FIH  34  
FIH  H21   H21   H  0  1  N  N  N  10.590  35.221  76.669   4.475   0.847  -0.339  H21   FIH  35  
FIH  H22   H22   H  0  1  N  N  N  10.959  37.116  75.079   4.845   2.265   1.639  H22   FIH  36  
FIH  H24   H24   H  0  1  N  N  N   6.738  38.083  75.244   0.724   3.364   1.623  H24   FIH  37  
FIH  H251  1H25  H  0  0  N  N  N   8.271  38.914  73.377   3.306   4.778   2.642  H251  FIH  38  
FIH  H252  2H25  H  0  0  N  N  N  10.046  38.706  73.552   2.122   3.814   3.556  H252  FIH  39  
FIH  H253  3H25  H  0  0  N  N  N   9.159  39.812  74.654   3.841   3.352   3.564  H253  FIH  40  
#   #
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
FIH  C1   C2    SING  Y  N   1  
FIH  C1   C6    DOUB  Y  N   2  
FIH  C1   H1    SING  N  N   3  
FIH  C2   C3    DOUB  Y  N   4  
FIH  C2   F12   SING  N  N   5  
FIH  C3   C4    SING  Y  N   6  
FIH  C3   H3    SING  N  N   7  
FIH  C4   C5    DOUB  Y  N   8  
FIH  C4   H4    SING  N  N   9  
FIH  C5   C6    SING  Y  N  10  
FIH  C5   C10   SING  Y  N  11  
FIH  C6   H6    SING  N  N  12  
FIH  C7   C8    DOUB  Y  N  13  
FIH  C7   S11   SING  Y  N  14  
FIH  C7   C14   SING  N  N  15  
FIH  C8   C9    SING  Y  N  16  
FIH  C8   N17   SING  N  N  17  
FIH  C9   C10   DOUB  Y  N  18  
FIH  C9   H9    SING  N  N  19  
FIH  C10  S11   SING  Y  N  20  
FIH  C14  O15   SING  N  N  21  
FIH  C14  O16   DOUB  N  N  22  
FIH  O15  H15   SING  N  N  23  
FIH  N17  S18   SING  N  N  24  
FIH  N17  H17   SING  N  N  25  
FIH  S18  C20   SING  N  N  26  
FIH  S18  O26   DOUB  N  N  27  
FIH  S18  O27   DOUB  N  N  28  
FIH  C19  C20   SING  Y  N  29  
FIH  C19  C24   DOUB  Y  N  30  
FIH  C19  H19   SING  N  N  31  
FIH  C20  C21   DOUB  Y  N  32  
FIH  C21  C22   SING  Y  N  33  
FIH  C21  H21   SING  N  N  34  
FIH  C22  C23   DOUB  Y  N  35  
FIH  C22  H22   SING  N  N  36  
FIH  C23  C24   SING  Y  N  37  
FIH  C23  C25   SING  N  N  38  
FIH  C24  H24   SING  N  N  39  
FIH  C25  H251  SING  N  N  40  
FIH  C25  H252  SING  N  N  41  
FIH  C25  H253  SING  N  N  42  
#   #
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
FIH  SMILES            ACDLabs               10.04  "O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1)C)c3ccc(F)cc3"  
FIH  SMILES_CANONICAL  CACTVS                3.341  "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(F)cc3"  
FIH  SMILES            CACTVS                3.341  "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(F)cc3"  
FIH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1ccc(cc1)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)F"  
FIH  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1ccc(cc1)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)F"  
FIH  InChI             InChI                 1.03   "InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)"  
FIH  InChIKey          InChI                 1.03   DJPFUQBNQLKCAB-UHFFFAOYSA-N  
#   #
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
FIH  "SYSTEMATIC NAME"  ACDLabs               10.04  "5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid"  
FIH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic 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
FIH  "Create component"      2005-10-06  RCSB  
FIH  "Modify aromatic_flag"  2011-06-04  RCSB  
FIH  "Modify descriptor"     2011-06-04  RCSB  
FIH  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FIH
_pdbx_chem_comp_synonyms.name        "5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC ACI"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
