data_FPN
# 
_chem_comp.id                                    FPN 
_chem_comp.name                                  4-FLUOROPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 F O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-03 
_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                        112.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FPN 
_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        1XVD 
_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 
FPN C1  C1  C 0 1 Y N N 89.568 84.118 83.410 1.429  0.000  -0.019 C1  FPN 1  
FPN C2  C2  C 0 1 Y N N 89.195 85.330 84.080 0.735  1.201  -0.015 C2  FPN 2  
FPN C3  C3  C 0 1 Y N N 88.913 85.213 85.490 -0.647 1.199  -0.004 C3  FPN 3  
FPN C4  C4  C 0 1 Y N N 89.010 83.955 86.140 -1.338 0.000  0.003  C4  FPN 4  
FPN C5  C5  C 0 1 Y N N 89.382 82.786 85.434 -0.647 -1.199 -0.001 C5  FPN 5  
FPN C6  C6  C 0 1 Y N N 89.676 82.852 84.015 0.735  -1.201 -0.017 C6  FPN 6  
FPN O1  O1  O 0 1 N N N 89.845 84.181 82.062 2.788  0.000  -0.031 O1  FPN 7  
FPN F1  F1  F 0 1 N N N 88.745 83.874 87.427 -2.689 0.000  0.014  F1  FPN 8  
FPN H2  H2  H 0 1 N N N 89.129 86.292 83.544 1.274  2.137  -0.020 H2  FPN 9  
FPN H3  H3  H 0 1 N N N 88.619 86.098 86.079 -1.187 2.134  0.000  H3  FPN 10 
FPN H5  H5  H 0 1 N N N 89.442 81.832 85.985 -1.187 -2.134 0.004  H5  FPN 11 
FPN H6  H6  H 0 1 N N N 89.971 81.972 83.418 1.274  -2.137 -0.021 H6  FPN 12 
FPN HO1 HO1 H 0 1 N N N 90.092 83.378 81.618 3.076  0.001  0.893  HO1 FPN 13 
# 
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 
FPN C1 C2  DOUB Y N 1  
FPN C1 C6  SING Y N 2  
FPN C1 O1  SING N N 3  
FPN C2 C3  SING Y N 4  
FPN C2 H2  SING N N 5  
FPN C3 C4  DOUB Y N 6  
FPN C3 H3  SING N N 7  
FPN C4 C5  SING Y N 8  
FPN C4 F1  SING N N 9  
FPN C5 C6  DOUB Y N 10 
FPN C5 H5  SING N N 11 
FPN C6 H6  SING N N 12 
FPN O1 HO1 SING N N 13 
# 
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 
FPN SMILES           ACDLabs              10.04 Fc1ccc(O)cc1                              
FPN InChI            InChI                1.02b InChI=1/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H 
FPN InChIKey         InChI                1.02b RHMPLDJJXGPMEX-UHFFFAOYAV                 
FPN SMILES_CANONICAL CACTVS               3.341 Oc1ccc(F)cc1                              
FPN SMILES           CACTVS               3.341 Oc1ccc(F)cc1                              
FPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1O)F                              
FPN SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1O)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 
FPN "SYSTEMATIC NAME" ACDLabs              10.04 4-fluorophenol 
FPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-fluorophenol 
# 
