data_C0E
# 
_chem_comp.id                                    C0E 
_chem_comp.name                                  "3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 F2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        254.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C0E 
_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        2RHW 
_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 
C0E OA2  OA2  O 0 1 N N N -4.284 15.862 -18.109 -5.471 -1.161 -0.066 OA2  C0E 1  
C0E CA1  CA1  C 0 1 N N N -3.883 16.050 -19.281 -4.174 -0.804 -0.152 CA1  C0E 2  
C0E OA1  OA1  O 0 1 N N N -4.199 17.070 -19.922 -3.325 -1.647 -0.370 OA1  C0E 3  
C0E CA2  CA2  C 0 1 N N N -3.036 15.059 -19.949 -3.785 0.604  0.017  CA2  C0E 4  
C0E OA3  OA3  O 0 1 N N N -3.245 14.820 -21.241 -4.739 1.563  0.124  OA3  C0E 5  
C0E CA3  CA3  C 0 1 N N N -2.074 14.379 -19.314 -2.469 0.946  0.065  CA3  C0E 6  
C0E FA3  FA3  F 0 1 N N N -1.721 13.168 -19.783 -2.108 2.248  0.049  FA3  C0E 7  
C0E CA4  CA4  C 0 1 N N N -1.377 14.901 -18.121 -1.477 -0.062 0.132  CA4  C0E 8  
C0E CA5  CA5  C 0 1 N N N -0.350 14.234 -17.583 -0.165 0.272  0.065  CA5  C0E 9  
C0E CA6  CA6  C 0 1 N N N 0.727  14.982 -16.913 0.859  -0.770 0.135  CA6  C0E 10 
C0E OA4  OA4  O 0 1 N N N 0.711  16.192 -16.928 0.533  -1.937 0.252  OA4  C0E 11 
C0E CB1  CB1  C 0 1 Y N N 1.831  14.286 -16.182 2.289  -0.407 0.062  CB1  C0E 12 
C0E CB6  CB6  C 0 1 Y N N 2.948  15.032 -15.818 3.270  -1.400 0.128  CB6  C0E 13 
C0E CB2  CB2  C 0 1 Y N N 1.672  12.977 -15.727 2.666  0.932  -0.078 CB2  C0E 14 
C0E CB3  CB3  C 0 1 Y N N 2.660  12.423 -14.918 4.002  1.265  -0.145 CB3  C0E 15 
C0E CB4  CB4  C 0 1 Y N N 3.777  13.170 -14.554 4.971  0.276  -0.073 CB4  C0E 16 
C0E FB4  FB4  F 0 1 N N N 4.713  12.610 -13.763 6.279  0.608  -0.139 FB4  C0E 17 
C0E CB5  CB5  C 0 1 Y N N 3.933  14.480 -15.004 4.602  -1.055 0.060  CB5  C0E 18 
C0E HOA2 HOA2 H 0 0 N N N -4.828 16.592 -17.839 -5.678 -2.098 -0.184 HOA2 C0E 19 
C0E HOA3 HOA3 H 0 0 N N N -3.295 15.644 -21.712 -5.644 1.224  0.079  HOA3 C0E 20 
C0E HA4  HA4  H 0 1 N N N -1.700 15.832 -17.678 -1.767 -1.097 0.236  HA4  C0E 21 
C0E HA5  HA5  H 0 1 N N N -0.311 13.156 -17.640 0.124  1.307  -0.038 HA5  C0E 22 
C0E HB6  HB6  H 0 1 N N N 3.051  16.048 -16.170 2.984  -2.436 0.233  HB6  C0E 23 
C0E HB2  HB2  H 0 1 N N N 0.798  12.404 -15.998 1.913  1.703  -0.134 HB2  C0E 24 
C0E HB3  HB3  H 0 1 N N N 2.559  11.406 -14.570 4.294  2.299  -0.253 HB3  C0E 25 
C0E HB5  HB5  H 0 1 N N N 4.803  15.057 -14.726 5.361  -1.822 0.111  HB5  C0E 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 
C0E OA3 CA2  SING N N 1  
C0E CA2 CA3  DOUB N N 2  
C0E CA2 CA1  SING N N 3  
C0E OA1 CA1  DOUB N Z 4  
C0E FA3 CA3  SING N N 5  
C0E CA3 CA4  SING N N 6  
C0E CA1 OA2  SING N N 7  
C0E CA4 CA5  DOUB N N 8  
C0E CA5 CA6  SING N N 9  
C0E OA4 CA6  DOUB N E 10 
C0E CA6 CB1  SING N N 11 
C0E CB1 CB6  DOUB N N 12 
C0E CB1 CB2  SING N N 13 
C0E CB6 CB5  SING N N 14 
C0E CB2 CB3  DOUB N N 15 
C0E CB5 CB4  DOUB Y N 16 
C0E CB3 CB4  SING Y N 17 
C0E CB4 FB4  SING Y N 18 
C0E OA2 HOA2 SING N N 19 
C0E OA3 HOA3 SING Y N 20 
C0E CA4 HA4  SING N N 21 
C0E CA5 HA5  SING Y N 22 
C0E CB6 HB6  SING N N 23 
C0E CB2 HB2  SING N N 24 
C0E CB3 HB3  SING Y N 25 
C0E CB5 HB5  SING N N 26 
# 
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 
C0E SMILES           ACDLabs              10.04 O=C(c1ccc(F)cc1)\C=CC(/F)=C(/O)C(=O)O                                                                   
C0E InChI            InChI                1.02b InChI=1/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-/f/h17H 
C0E InChIKey         InChI                1.02b CPZFGNOKCMJZFO-TYAAADOXDE                                                                               
C0E SMILES_CANONICAL CACTVS               3.341 OC(=O)\C(O)=C(\F)/C=C/C(=O)c1ccc(F)cc1                                                                  
C0E SMILES           CACTVS               3.341 OC(=O)C(O)=C(F)C=CC(=O)c1ccc(F)cc1                                                                      
C0E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F                                                                      
C0E SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)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 
C0E "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" 
C0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxo-hexa-2,4-dienoic acid"        
# 
