data_FLP
# 
_chem_comp.id                                    FLP 
_chem_comp.name                                  FLURBIPROFEN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 F O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        244.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FLP 
_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        1CQE 
_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 
FLP C    C    C 0 1 Y N N 68.236 25.415 192.839 0.831  0.549  -4.598 C    FLP 1  
FLP C1   C1   C 0 1 Y N N 68.089 24.344 193.763 0.797  0.707  -3.227 C1   FLP 2  
FLP C2   C2   C 0 1 Y N N 68.690 24.403 195.013 -0.198 0.081  -2.480 C2   FLP 3  
FLP C3   C3   C 0 1 Y N N 69.450 25.510 195.346 -1.153 -0.704 -3.123 C3   FLP 4  
FLP C4   C4   C 0 1 Y N N 69.597 26.534 194.488 -1.114 -0.849 -4.494 C4   FLP 5  
FLP C5   C5   C 0 1 Y N N 69.000 26.518 193.213 -0.122 -0.226 -5.231 C5   FLP 6  
FLP C6   C6   C 0 1 Y N N 68.493 23.373 195.941 -0.239 0.247  -1.007 C6   FLP 7  
FLP C7   C7   C 0 1 Y N N 67.178 22.897 196.213 -1.357 0.812  -0.397 C7   FLP 8  
FLP C8   C8   C 0 1 Y N N 66.979 21.865 197.172 -1.390 0.963  0.974  C8   FLP 9  
FLP C9   C9   C 0 1 Y N N 68.041 21.296 197.838 -0.316 0.554  1.744  C9   FLP 10 
FLP C10  C10  C 0 1 Y N N 69.304 21.719 197.590 0.798  -0.002 1.146  C10  FLP 11 
FLP C11  C11  C 0 1 Y N N 69.553 22.736 196.658 0.841  -0.163 -0.226 C11  FLP 12 
FLP C12  C12  C 0 1 N N S 67.904 20.152 198.846 -0.359 0.722  3.241  C12  FLP 13 
FLP C13  C13  C 0 1 N N N 66.674 19.239 198.590 0.796  1.621  3.687  C13  FLP 14 
FLP C14  C14  C 0 1 N N N 67.956 20.656 200.251 -0.231 -0.625 3.902  C14  FLP 15 
FLP O    O    O 0 1 N N N 68.972 20.436 200.915 -0.116 -1.620 3.227  O    FLP 16 
FLP O1   O1   O 0 1 N N N 67.004 21.377 200.662 -0.244 -0.720 5.241  O1   FLP 17 
FLP F    F    F 0 1 N N N 70.823 23.058 196.495 1.929  -0.712 -0.810 F    FLP 18 
FLP H    H    H 0 1 N N N 67.762 25.390 191.843 1.602  1.034  -5.177 H    FLP 19 
FLP H1   H1   H 0 1 N N N 67.497 23.449 193.505 1.542  1.314  -2.734 H1   FLP 20 
FLP H3   H3   H 0 1 N N N 69.953 25.578 196.324 -1.928 -1.191 -2.549 H3   FLP 21 
FLP H4   H4   H 0 1 N N N 70.207 27.386 194.830 -1.856 -1.454 -4.994 H4   FLP 22 
FLP H5   H5   H 0 1 N N N 69.129 27.361 192.514 -0.093 -0.347 -6.303 H5   FLP 23 
FLP H7   H7   H 0 1 N N N 66.313 23.327 195.680 -2.196 1.132  -0.996 H7   FLP 24 
FLP H8   H8   H 0 1 N N N 65.967 21.493 197.407 -2.256 1.402  1.447  H8   FLP 25 
FLP H10  H10  H 0 1 N N N 70.126 21.237 198.144 1.634  -0.320 1.753  H10  FLP 26 
FLP H12  H12  H 0 1 N N N 68.789 19.492 198.690 -1.306 1.179  3.528  H12  FLP 27 
FLP H131 1H13 H 0 0 N N N 66.574 18.405 199.324 1.743  1.164  3.400  H131 FLP 28 
FLP H132 2H13 H 0 0 N N N 65.737 19.842 198.550 0.703  2.596  3.209  H132 FLP 29 
FLP H133 3H13 H 0 0 N N N 66.686 18.845 197.547 0.764  1.742  4.770  H133 FLP 30 
FLP HO1  HO1  H 0 1 N N N 67.037 21.697 201.555 -0.162 -1.585 5.665  HO1  FLP 31 
# 
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 
FLP C   C1   DOUB Y N 1  
FLP C   C5   SING Y N 2  
FLP C   H    SING N N 3  
FLP C1  C2   SING Y N 4  
FLP C1  H1   SING N N 5  
FLP C2  C3   DOUB Y N 6  
FLP C2  C6   SING Y N 7  
FLP C3  C4   SING Y N 8  
FLP C3  H3   SING N N 9  
FLP C4  C5   DOUB Y N 10 
FLP C4  H4   SING N N 11 
FLP C5  H5   SING N N 12 
FLP C6  C7   DOUB Y N 13 
FLP C6  C11  SING Y N 14 
FLP C7  C8   SING Y N 15 
FLP C7  H7   SING N N 16 
FLP C8  C9   DOUB Y N 17 
FLP C8  H8   SING N N 18 
FLP C9  C10  SING Y N 19 
FLP C9  C12  SING N N 20 
FLP C10 C11  DOUB Y N 21 
FLP C10 H10  SING N N 22 
FLP C11 F    SING N N 23 
FLP C12 C13  SING N N 24 
FLP C12 C14  SING N N 25 
FLP C12 H12  SING N N 26 
FLP C13 H131 SING N N 27 
FLP C13 H132 SING N N 28 
FLP C13 H133 SING N N 29 
FLP C14 O    DOUB N N 30 
FLP C14 O1   SING N N 31 
FLP O1  HO1  SING N N 32 
# 
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 
FLP SMILES           ACDLabs              10.04 "Fc2cc(ccc2c1ccccc1)C(C(=O)O)C"                                                                          
FLP SMILES_CANONICAL CACTVS               3.341 "C[C@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2"                                                                    
FLP SMILES           CACTVS               3.341 "C[CH](C(O)=O)c1ccc(c(F)c1)c2ccccc2"                                                                     
FLP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O"                                                                   
FLP SMILES           "OpenEye OEToolkits" 1.5.0 "CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O"                                                                        
FLP InChI            InChI                1.03  "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1" 
FLP InChIKey         InChI                1.03  SYTBZMRGLBWNTM-JTQLQIEISA-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 
FLP "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid"    
FLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic 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 
FLP "Create component"     1999-07-08 RCSB 
FLP "Modify aromatic_flag" 2011-06-04 RCSB 
FLP "Modify descriptor"    2011-06-04 RCSB 
# 
