data_FL2
# 
_chem_comp.id                                    FL2 
_chem_comp.name                                  "FLURBIPROFEN METHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-02 
_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                        258.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FL2 
_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        1HT5 
_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 
FL2 C    C    C 0 1 Y N N 69.233 26.466 187.405 -0.800 0.410  -4.954 C    FL2 1  
FL2 C1   C1   C 0 1 Y N N 69.171 25.440 188.431 -0.969 0.238  -3.595 C1   FL2 2  
FL2 C2   C2   C 0 1 Y N N 68.388 24.215 188.170 0.104  -0.175 -2.808 C2   FL2 3  
FL2 C3   C3   C 0 1 Y N N 67.704 24.064 186.898 1.345  -0.406 -3.399 C3   FL2 4  
FL2 C4   C4   C 0 1 Y N N 67.788 25.110 185.894 1.501  -0.237 -4.760 C4   FL2 5  
FL2 C5   C5   C 0 1 Y N N 68.552 26.301 186.162 0.432  0.173  -5.535 C5   FL2 6  
FL2 C6   C6   C 0 1 Y N N 68.289 23.120 189.219 -0.071 -0.361 -1.347 C6   FL2 7  
FL2 C7   C7   C 0 1 Y N N 66.968 22.592 189.637 0.157  -1.608 -0.769 C7   FL2 8  
FL2 C8   C8   C 0 1 Y N N 66.909 21.547 190.641 -0.007 -1.776 0.590  C8   FL2 9  
FL2 C9   C9   C 0 1 Y N N 68.133 21.009 191.245 -0.397 -0.710 1.381  C9   FL2 10 
FL2 C10  C10  C 0 1 Y N N 69.400 21.515 190.844 -0.631 0.528  0.813  C10  FL2 11 
FL2 C11  C11  C 0 1 Y N N 69.463 22.530 189.870 -0.465 0.711  -0.546 C11  FL2 12 
FL2 C12  C12  C 0 1 N N S 68.176 19.882 192.333 -0.574 -0.901 2.865  C12  FL2 13 
FL2 C13  C13  C 0 1 N N N 66.998 18.888 192.223 -2.018 -0.576 3.252  C13  FL2 14 
FL2 C14  C14  C 0 1 N N N 68.448 20.577 193.697 0.362  0.017  3.605  C14  FL2 15 
FL2 O    O    O 0 1 N N N 69.685 20.489 193.993 1.099  0.751  2.991  O    FL2 16 
FL2 O1   O1   O 0 1 N N N 67.577 21.211 194.522 0.379  0.019  4.948  O1   FL2 17 
FL2 F    F    F 0 1 N N N 70.718 22.944 189.558 -0.689 1.923  -1.100 F    FL2 18 
FL2 C16  C16  C 0 1 N N N 66.168 21.334 194.211 1.283  0.903  5.661  C16  FL2 19 
FL2 H    H    H 0 1 N N N 69.810 27.390 187.573 -1.631 0.731  -5.564 H    FL2 20 
FL2 H1   H1   H 0 1 N N N 69.705 25.587 189.384 -1.932 0.423  -3.142 H1   FL2 21 
FL2 H3   H3   H 0 1 N N N 67.118 23.151 186.693 2.180  -0.727 -2.794 H3   FL2 22 
FL2 H4   H4   H 0 1 N N N 67.270 24.999 184.926 2.461  -0.421 -5.219 H4   FL2 23 
FL2 H5   H5   H 0 1 N N N 68.616 27.099 185.403 0.560  0.309  -6.599 H5   FL2 24 
FL2 H7   H7   H 0 1 N N N 66.030 22.976 189.201 0.462  -2.442 -1.384 H7   FL2 25 
FL2 H8   H8   H 0 1 N N N 65.923 21.157 190.948 0.170  -2.742 1.039  H8   FL2 26 
FL2 H10  H10  H 0 1 N N N 70.330 21.121 191.286 -0.936 1.357  1.435  H10  FL2 27 
FL2 H12  H12  H 0 1 N N N 69.017 19.166 192.180 -0.352 -1.935 3.127  H12  FL2 28 
FL2 H131 1H13 H 0 0 N N N 67.028 18.086 192.997 -2.241 0.458  2.990  H131 FL2 29 
FL2 H132 2H13 H 0 0 N N N 66.021 19.425 192.245 -2.697 -1.240 2.717  H132 FL2 30 
FL2 H133 3H13 H 0 0 N N N 66.941 18.450 191.199 -2.147 -0.714 4.326  H133 FL2 31 
FL2 H161 1H16 H 0 0 N N N 65.452 21.855 194.888 1.154  0.765  6.735  H161 FL2 32 
FL2 H162 2H16 H 0 0 N N N 66.083 21.804 193.203 2.311  0.672  5.385  H162 FL2 33 
FL2 H163 3H16 H 0 0 N N N 65.772 20.308 194.024 1.060  1.938  5.399  H163 FL2 34 
# 
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 
FL2 C   C1   DOUB Y N 1  
FL2 C   C5   SING Y N 2  
FL2 C   H    SING N N 3  
FL2 C1  C2   SING Y N 4  
FL2 C1  H1   SING N N 5  
FL2 C2  C3   DOUB Y N 6  
FL2 C2  C6   SING N N 7  
FL2 C3  C4   SING Y N 8  
FL2 C3  H3   SING N N 9  
FL2 C4  C5   DOUB Y N 10 
FL2 C4  H4   SING N N 11 
FL2 C5  H5   SING N N 12 
FL2 C6  C7   DOUB Y N 13 
FL2 C6  C11  SING Y N 14 
FL2 C7  C8   SING Y N 15 
FL2 C7  H7   SING N N 16 
FL2 C8  C9   DOUB Y N 17 
FL2 C8  H8   SING N N 18 
FL2 C9  C10  SING Y N 19 
FL2 C9  C12  SING N N 20 
FL2 C10 C11  DOUB Y N 21 
FL2 C10 H10  SING N N 22 
FL2 C11 F    SING N N 23 
FL2 C12 C13  SING N N 24 
FL2 C12 C14  SING N N 25 
FL2 C12 H12  SING N N 26 
FL2 C13 H131 SING N N 27 
FL2 C13 H132 SING N N 28 
FL2 C13 H133 SING N N 29 
FL2 C14 O    DOUB N N 30 
FL2 C14 O1   SING N N 31 
FL2 O1  C16  SING N N 32 
FL2 C16 H161 SING N N 33 
FL2 C16 H162 SING N N 34 
FL2 C16 H163 SING N N 35 
# 
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 
FL2 SMILES           ACDLabs              10.04 Fc2cc(ccc2c1ccccc1)C(C(=O)OC)C                                                                   
FL2 InChI            InChI                1.02b InChI=1/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1 
FL2 InChIKey         InChI                1.02b CPJBKHZROFMSQM-NSHDSACABG                                                                        
FL2 SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@@H](C)c1ccc(c(F)c1)c2ccccc2                                                            
FL2 SMILES           CACTVS               3.341 COC(=O)[CH](C)c1ccc(c(F)c1)c2ccccc2                                                              
FL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)OC                                                            
FL2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(c(c1)F)c2ccccc2)C(=O)OC                                                                 
# 
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 
FL2 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (2S)-2-(2-fluorobiphenyl-4-yl)propanoate"    
FL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoate" 
# 
