data_FC3
# 
_chem_comp.id                                    FC3 
_chem_comp.name                                  "5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H7 F3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-04 
_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                        256.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FC3 
_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        2EVC 
_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 
FC3 OA  OA  O 0 1 Y N N -1.683 -0.939 8.374  1.134  -0.234 -0.421 OA  FC3 1  
FC3 CA  CA  C 0 1 Y N N -0.582 -0.695 9.110  2.360  -0.558 0.044  CA  FC3 2  
FC3 C   C   C 0 1 N N N 0.745  -0.501 8.528  3.622  0.069  -0.349 C   FC3 3  
FC3 OB  OB  O 0 1 N N N 0.866  -0.570 7.287  3.624  1.070  -1.254 OB  FC3 4  
FC3 CB  CB  C 0 1 Y N N -0.939 -0.668 10.439 2.215  -1.588 0.949  CB  FC3 5  
FC3 CG  CG  C 0 1 Y N N -2.335 -0.915 10.491 0.848  -1.871 1.023  CG  FC3 6  
FC3 CD  CD  C 0 1 Y N N -2.759 -1.076 9.183  0.214  -1.020 0.163  CD  FC3 7  
FC3 OXT OXT O 0 1 N N N 1.732  -0.275 9.249  4.668  -0.311 0.141  OXT FC3 8  
FC3 C1  C1  C 0 1 Y N N -4.129 -1.361 8.667  -1.241 -0.971 -0.083 C1  FC3 9  
FC3 C2  C2  C 0 1 Y N N -5.316 -0.585 8.997  -1.922 0.247  -0.021 C2  FC3 10 
FC3 C3  C3  C 0 1 Y N N -6.580 -0.938 8.448  -3.281 0.286  -0.259 C3  FC3 11 
FC3 C4  C4  C 0 1 Y N N -6.710 -2.043 7.575  -3.970 -0.878 -0.546 C4  FC3 12 
FC3 C5  C5  C 0 1 Y N N -5.577 -2.814 7.236  -3.302 -2.089 -0.603 C5  FC3 13 
FC3 C6  C6  C 0 1 Y N N -4.307 -2.476 7.775  -1.943 -2.142 -0.374 C6  FC3 14 
FC3 CL1 CL1 C 0 1 N N N -5.258 0.614  9.921  -1.173 1.516  0.292  CL1 FC3 15 
FC3 F1  F1  F 0 1 N N N -4.243 1.385  9.589  -2.062 2.596  0.285  F1  FC3 16 
FC3 F2  F2  F 0 1 N N N -6.378 1.303  9.817  -0.580 1.409  1.554  F2  FC3 17 
FC3 F3  F3  F 0 1 N N N -5.100 0.194  11.156 -0.181 1.722  -0.673 F3  FC3 18 
FC3 HOB HOB H 0 1 N N N 1.774  -0.428 7.049  4.546  1.339  -1.370 HOB FC3 19 
FC3 HB  HB  H 0 1 N N N -0.284 -0.493 11.279 3.005  -2.078 1.500  HB  FC3 20 
FC3 HG  HG  H 0 1 N N N -2.948 -0.967 11.379 0.381  -2.624 1.640  HG  FC3 21 
FC3 H3  H3  H 0 1 N N N -7.452 -0.354 8.701  -3.808 1.228  -0.216 H3  FC3 22 
FC3 H4  H4  H 0 1 N N N -7.677 -2.297 7.167  -5.034 -0.842 -0.727 H4  FC3 23 
FC3 H5  H5  H 0 1 N N N -5.676 -3.658 6.569  -3.847 -2.994 -0.828 H5  FC3 24 
FC3 H6  H6  H 0 1 N N N -3.449 -3.074 7.507  -1.423 -3.088 -0.420 H6  FC3 25 
# 
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 
FC3 OA  CA  SING Y N 1  
FC3 OA  CD  SING Y N 2  
FC3 CA  C   SING N N 3  
FC3 CA  CB  DOUB Y N 4  
FC3 C   OB  SING N N 5  
FC3 C   OXT DOUB N N 6  
FC3 OB  HOB SING N N 7  
FC3 CB  CG  SING Y N 8  
FC3 CB  HB  SING N N 9  
FC3 CG  CD  DOUB Y N 10 
FC3 CG  HG  SING N N 11 
FC3 CD  C1  SING N N 12 
FC3 C1  C2  SING Y N 13 
FC3 C1  C6  DOUB Y N 14 
FC3 C2  C3  DOUB Y N 15 
FC3 C2  CL1 SING N N 16 
FC3 C3  C4  SING Y N 17 
FC3 C3  H3  SING N N 18 
FC3 C4  C5  DOUB Y N 19 
FC3 C4  H4  SING N N 20 
FC3 C5  C6  SING Y N 21 
FC3 C5  H5  SING N N 22 
FC3 C6  H6  SING N N 23 
FC3 CL1 F1  SING N N 24 
FC3 CL1 F2  SING N N 25 
FC3 CL1 F3  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 
FC3 SMILES           ACDLabs              10.04 O=C(O)c2oc(c1c(cccc1)C(F)(F)F)cc2                                                          
FC3 InChI            InChI                1.02b InChI=1/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)/f/h16H 
FC3 InChIKey         InChI                1.02b IJPNRBZMRINMMR-WYUMXYHSCG                                                                  
FC3 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1oc(cc1)c2ccccc2C(F)(F)F                                                            
FC3 SMILES           CACTVS               3.341 OC(=O)c1oc(cc1)c2ccccc2C(F)(F)F                                                            
FC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)C(F)(F)F                                                        
FC3 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)C(F)(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 
FC3 "SYSTEMATIC NAME" ACDLabs              10.04 "5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid" 
FC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid" 
# 
