data_FHI
#

_chem_comp.id                                   FHI
_chem_comp.name                                 "2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXYLIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H7 F2 I O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        IODODIFLUNISAL
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-12-09
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       376.094
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FHI
_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       1Y1D
_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
FHI  FAT  FAT  F  0  1  N  N  N  -0.215   2.412  23.670   1.012  -1.801   2.969  FAT  FHI   1  
FHI  CAN  CAN  C  0  1  Y  N  N  -0.215   1.090  23.432   0.182  -0.816   3.375  CAN  FHI   2  
FHI  CAM  CAM  C  0  1  Y  N  N   0.215   0.606  22.201  -0.269  -0.783   4.680  CAM  FHI   3  
FHI  CAF  CAF  C  0  1  Y  N  N   0.217  -0.762  21.951  -1.120   0.226   5.096  CAF  FHI   4  
FHI  FAE  FAE  F  0  1  N  N  N   0.635  -1.232  20.762  -1.564   0.251   6.371  FAE  FHI   5  
FHI  CAG  CAG  C  0  1  Y  N  N  -0.211  -1.647  22.930  -1.518   1.212   4.207  CAG  FHI   6  
FHI  CAH  CAH  C  0  1  Y  N  N  -0.642  -1.162  24.157  -1.068   1.192   2.903  CAH  FHI   7  
FHI  CAO  CAO  C  0  1  Y  N  N  -0.648   0.207  24.407  -0.211   0.178   2.479  CAO  FHI   8  
FHI  CAP  CAP  C  0  1  Y  N  N  -1.079   0.662  25.644   0.274   0.153   1.077  CAP  FHI   9  
FHI  CAI  CAI  C  0  1  Y  N  N  -0.438   0.178  26.771   1.637   0.220   0.814  CAI  FHI  10  
FHI  CAJ  CAJ  C  0  1  Y  N  N  -0.835   0.597  28.030   2.090   0.196  -0.505  CAJ  FHI  11  
FHI  CAC  CAC  C  0  1  N  N  N  -0.119   0.055  29.229   3.535   0.267  -0.793  CAC  FHI  12  
FHI  OAD  OAD  O  0  1  N  N  N  -0.400   0.500  30.360   4.420   0.355   0.219  OAD  FHI  13  
FHI  OAB  OAB  O  0  1  N  N  N   0.745  -0.832  29.060   3.927   0.245  -1.942  OAB  FHI  14  
FHI  CAQ  CAQ  C  0  1  Y  N  N  -2.131   1.570  25.779  -0.637   0.061   0.024  CAQ  FHI  15  
FHI  CAR  CAR  C  0  1  Y  N  N  -2.530   1.993  27.049  -0.191   0.037  -1.280  CAR  FHI  16  
FHI  IAS  IAS  I  0  1  N  N  N  -4.101   3.361  27.307  -1.570  -0.100  -2.851  IAS  FHI  17  
FHI  CAK  CAK  C  0  1  Y  N  N  -1.877   1.501  28.167   1.166   0.109  -1.556  CAK  FHI  18  
FHI  OAL  OAL  O  0  1  N  N  N  -2.255   1.900  29.375   1.600   0.085  -2.841  OAL  FHI  19  
FHI  HAM  HAM  H  0  1  N  N  N   0.555   1.308  21.422   0.038  -1.550   5.377  HAM  FHI  20  
FHI  HAG  HAG  H  0  1  N  N  N  -0.209  -2.732  22.734  -2.181   1.998   4.536  HAG  FHI  21  
FHI  HAH  HAH  H  0  1  N  N  N  -0.981  -1.866  24.935  -1.378   1.962   2.212  HAH  FHI  22  
FHI  HAI  HAI  H  0  1  N  N  N   0.390  -0.543  26.666   2.343   0.290   1.629  HAI  FHI  23  
FHI  HAD  HAD  H  0  1  N  N  N   0.054   0.156  31.120   5.367   0.402   0.030  HAD  FHI  24  
FHI  HAQ  HAQ  H  0  1  N  N  N  -2.647   1.953  24.883  -1.695   0.008   0.232  HAQ  FHI  25  
FHI  HAL  HAL  H  0  1  N  N  N  -2.969   2.520  29.469   1.633   1.004  -3.142  HAL  FHI  26  
#   #
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
FHI  FAT  CAN  SING  N  N   1  
FHI  CAN  CAM  SING  Y  N   2  
FHI  CAN  CAO  DOUB  Y  N   3  
FHI  CAM  CAF  DOUB  Y  N   4  
FHI  CAM  HAM  SING  N  N   5  
FHI  CAF  FAE  SING  N  N   6  
FHI  CAF  CAG  SING  Y  N   7  
FHI  CAG  CAH  DOUB  Y  N   8  
FHI  CAG  HAG  SING  N  N   9  
FHI  CAH  CAO  SING  Y  N  10  
FHI  CAH  HAH  SING  N  N  11  
FHI  CAO  CAP  SING  Y  N  12  
FHI  CAP  CAI  DOUB  Y  N  13  
FHI  CAP  CAQ  SING  Y  N  14  
FHI  CAI  CAJ  SING  Y  N  15  
FHI  CAI  HAI  SING  N  N  16  
FHI  CAJ  CAC  SING  N  N  17  
FHI  CAJ  CAK  DOUB  Y  N  18  
FHI  CAC  OAD  SING  N  N  19  
FHI  CAC  OAB  DOUB  N  N  20  
FHI  OAD  HAD  SING  N  N  21  
FHI  CAQ  CAR  DOUB  Y  N  22  
FHI  CAQ  HAQ  SING  N  N  23  
FHI  CAR  IAS  SING  N  N  24  
FHI  CAR  CAK  SING  Y  N  25  
FHI  CAK  OAL  SING  N  N  26  
FHI  OAL  HAL  SING  N  N  27  
#   #
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
FHI  SMILES            ACDLabs               10.04  "Ic2cc(c1ccc(F)cc1F)cc(C(=O)O)c2O"  
FHI  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F"  
FHI  SMILES            CACTVS                3.341  "OC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F"  
FHI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)O"  
FHI  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)O"  
FHI  InChI             InChI                 1.03   "InChI=1S/C13H7F2IO3/c14-7-1-2-8(10(15)5-7)6-3-9(13(18)19)12(17)11(16)4-6/h1-5,17H,(H,18,19)"  
FHI  InChIKey          InChI                 1.03   SSYOLLIRAAWGDJ-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
FHI  "SYSTEMATIC NAME"  ACDLabs               10.04  "2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-carboxylic acid"  
FHI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-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
FHI  "Create component"      2004-12-09  RCSB  
FHI  "Modify aromatic_flag"  2011-06-04  RCSB  
FHI  "Modify descriptor"     2011-06-04  RCSB  
FHI  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FHI
_pdbx_chem_comp_synonyms.name        IODODIFLUNISAL
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
