data_FHC
# 
_chem_comp.id                                    FHC 
_chem_comp.name                                  2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 F O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (E)-2-FLUORO-P-HYDROXYCINNAMATE 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        181.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FHC 
_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        1MFI 
_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 
FHC C1  C1  C 0  1 Y N N 11.463 26.814 3.239 0.262  -0.812 0.164  C1  FHC 1  
FHC C7  C7  C 0  1 N N N 12.836 27.349 3.060 -1.107 -1.342 0.225  C7  FHC 2  
FHC C8  C8  C 0  1 N N N 13.744 27.557 4.033 -2.163 -0.505 0.097  C8  FHC 3  
FHC C9  C9  C 0  1 N N N 13.468 27.326 5.471 -1.960 0.833  -0.322 C9  FHC 4  
FHC O3  O3  O 0  1 N N N 14.338 26.642 6.069 -0.851 1.195  -0.698 O3  FHC 5  
FHC O2  O2  O -1 1 N N N 12.466 27.850 6.021 -2.892 1.627  -0.309 O2  FHC 6  
FHC F1  F1  F 0  1 N N N 15.002 28.046 3.675 -3.411 -0.945 0.370  F1  FHC 7  
FHC C6  C6  C 0  1 Y N N 10.930 26.427 4.487 1.241  -1.481 -0.580 C6  FHC 8  
FHC C5  C5  C 0  1 Y N N 9.627  25.913 4.594 2.521  -0.978 -0.638 C5  FHC 9  
FHC C4  C4  C 0  1 Y N N 8.866  25.762 3.444 2.845  0.186  0.050  C4  FHC 10 
FHC O1  O1  O 0  1 N N N 7.592  25.245 3.489 4.110  0.675  -0.006 O1  FHC 11 
FHC C3  C3  C 0  1 Y N N 9.370  26.150 2.211 1.876  0.855  0.790  C3  FHC 12 
FHC C2  C2  C 0  1 Y N N 10.656 26.666 2.113 0.591  0.363  0.850  C2  FHC 13 
FHC HC7 HC7 H 0  1 N N N 13.235 27.629 2.070 -1.271 -2.399 0.372  HC7 FHC 14 
FHC HC6 HC6 H 0  1 N N N 11.544 26.528 5.397 0.992  -2.388 -1.111 HC6 FHC 15 
FHC HC5 HC5 H 0  1 N N N 9.204  25.630 5.573 3.277  -1.493 -1.212 HC5 FHC 16 
FHC HO1 HO1 H 0  1 N N N 7.070  25.141 2.701 4.596  0.277  0.729  HO1 FHC 17 
FHC HC3 HC3 H 0  1 N N N 8.746  26.048 1.306 2.131  1.761  1.318  HC3 FHC 18 
FHC HC2 HC2 H 0  1 N N N 11.043 26.963 1.123 -0.160 0.882  1.425  HC2 FHC 19 
# 
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 
FHC C1 C7  SING N N 1  
FHC C1 C6  SING Y N 2  
FHC C1 C2  DOUB Y N 3  
FHC C7 C8  DOUB N E 4  
FHC C7 HC7 SING N N 5  
FHC C8 C9  SING N N 6  
FHC C8 F1  SING N N 7  
FHC C9 O3  DOUB N N 8  
FHC C9 O2  SING N N 9  
FHC C6 C5  DOUB Y N 10 
FHC C6 HC6 SING N N 11 
FHC C5 C4  SING Y N 12 
FHC C5 HC5 SING N N 13 
FHC C4 O1  SING N N 14 
FHC C4 C3  DOUB Y N 15 
FHC O1 HO1 SING N N 16 
FHC C3 C2  SING Y N 17 
FHC C3 HC3 SING N N 18 
FHC C2 HC2 SING N N 19 
# 
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 
FHC SMILES           ACDLabs              10.04 [O-]C(=O)C(/F)=C\c1ccc(O)cc1                                                               
FHC InChI            InChI                1.02b InChI=1/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+/fC9H6FO3/q-1 
FHC InChIKey         InChI                1.02b SBIZDOWXYPNTOJ-XURRBHDQDC                                                                  
FHC SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)\C=C(F)/C([O-])=O                                                               
FHC SMILES           CACTVS               3.341 Oc1ccc(cc1)C=C(F)C([O-])=O                                                                 
FHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1\C=C(/C(=O)[O-])\F)O                                                              
FHC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C=C(C(=O)[O-])F)O                                                                 
# 
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 
FHC "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate 
FHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate  
# 
