data_4FA
# 
_chem_comp.id                                    4FA 
_chem_comp.name                                  "4-FLUOROPHENETHYL ALCOHOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 F O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-01 
_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                        140.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4FA 
_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        1OWZ 
_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 
4FA C1   C1   C 0 1 Y N N 27.384 6.769  3.143 -0.000 -0.423 0.461  C1   4FA 1  
4FA C2   C2   C 0 1 Y N N 27.473 7.518  4.309 1.197  -0.291 -0.215 C2   4FA 2  
4FA C3   C3   C 0 1 Y N N 26.718 5.545  3.103 -1.198 -0.292 -0.216 C3   4FA 3  
4FA C4   C4   C 0 1 N N N 28.027 7.320  1.942 -0.001 -0.717 1.940  C4   4FA 4  
4FA C5   C5   C 0 1 Y N N 26.892 7.022  5.474 1.198  -0.021 -1.571 C5   4FA 5  
4FA C6   C6   C 0 1 Y N N 26.132 5.061  4.277 -1.198 -0.018 -1.571 C6   4FA 6  
4FA C7   C7   C 0 1 Y N N 26.218 5.801  5.455 0.000  0.115  -2.250 C7   4FA 7  
4FA F8   F8   F 0 1 N N N 25.656 5.308  6.571 0.000  0.378  -3.575 F8   4FA 8  
4FA C13  C13  C 0 1 N N N 27.897 8.799  1.944 0.000  0.598  2.721  C13  4FA 9  
4FA O14  O14  O 0 1 N N N 28.196 9.131  0.603 0.000  0.320  4.122  O14  4FA 10 
4FA HC2  HC2  H 0 1 N N N 27.996 8.489  4.310 2.131  -0.398 0.314  HC2  4FA 11 
4FA HC3  HC3  H 0 1 N N N 26.656 4.972  2.163 -2.133 -0.397 0.313  HC3  4FA 12 
4FA HC41 1HC4 H 0 0 N N N 27.631 6.864  1.005 0.887  -1.293 2.196  HC41 4FA 13 
4FA HC42 2HC4 H 0 0 N N N 29.088 6.991  1.844 -0.892 -1.290 2.196  HC42 4FA 14 
4FA HC5  HC5  H 0 1 N N N 26.966 7.597  6.413 2.134  0.082  -2.099 HC5  4FA 15 
4FA HC6  HC6  H 0 1 N N N 25.601 4.094  4.274 -2.134 0.088  -2.100 HC6  4FA 16 
4FA H131 1H13 H 0 0 N N N 28.517 9.324  2.707 -0.888 1.174  2.464  H131 4FA 17 
4FA H132 2H13 H 0 0 N N N 26.919 9.184  2.316 0.891  1.171  2.464  H132 4FA 18 
4FA H14  H14  H 0 1 N N N 28.113 10.077 0.604 0.001  1.173  4.577  H14  4FA 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 
4FA C1  C2   DOUB Y N 1  
4FA C1  C3   SING Y N 2  
4FA C1  C4   SING N N 3  
4FA C2  C5   SING Y N 4  
4FA C2  HC2  SING N N 5  
4FA C3  C6   DOUB Y N 6  
4FA C3  HC3  SING N N 7  
4FA C4  C13  SING N N 8  
4FA C4  HC41 SING N N 9  
4FA C4  HC42 SING N N 10 
4FA C5  C7   DOUB Y N 11 
4FA C5  HC5  SING N N 12 
4FA C6  C7   SING Y N 13 
4FA C6  HC6  SING N N 14 
4FA C7  F8   SING N N 15 
4FA C13 O14  SING N N 16 
4FA C13 H131 SING N N 17 
4FA C13 H132 SING N N 18 
4FA O14 H14  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 
4FA SMILES           ACDLabs              10.04 Fc1ccc(cc1)CCO                                        
4FA InChI            InChI                1.02b InChI=1/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2 
4FA InChIKey         InChI                1.02b MWUVGXCUHWKQJE-UHFFFAOYAB                             
4FA SMILES_CANONICAL CACTVS               3.341 OCCc1ccc(F)cc1                                        
4FA SMILES           CACTVS               3.341 OCCc1ccc(F)cc1                                        
4FA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCO)F                                        
4FA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCO)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 
4FA "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-fluorophenyl)ethanol 
4FA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-fluorophenyl)ethanol 
# 
