data_FP2
# 
_chem_comp.id                                    FP2 
_chem_comp.name                                  2-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                     2008-04-01 
_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                        112.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FP2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CPO 
_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 
FP2 C1 C1 C 0 1 Y N N -4.234 11.283 4.480 -0.438 0.738  -0.017 C1 FP2 1  
FP2 C2 C2 C 0 1 Y N N -3.431 12.367 4.855 -0.504 -0.649 -0.005 C2 FP2 2  
FP2 C3 C3 C 0 1 Y N N -2.802 12.437 6.098 0.661  -1.395 0.010  C3 FP2 3  
FP2 C4 C4 C 0 1 Y N N -2.910 11.351 6.987 1.889  -0.761 0.013  C4 FP2 4  
FP2 C5 C5 C 0 1 Y N N -3.645 10.252 6.584 1.957  0.620  0.001  C5 FP2 5  
FP2 C6 C6 C 0 1 Y N N -4.312 10.231 5.372 0.796  1.371  -0.014 C6 FP2 6  
FP2 F  F  F 0 1 N N N -3.337 13.391 4.040 -1.704 -1.269 -0.007 F  FP2 7  
FP2 O  O  O 0 1 N N N -4.907 11.129 3.299 -1.581 1.474  -0.037 O  FP2 8  
FP2 H3 H3 H 0 1 N N N -2.238 13.315 6.375 0.611  -2.474 0.019  H3 FP2 9  
FP2 H4 H4 H 0 1 N N N -2.433 11.376 7.955 2.797  -1.344 0.025  H4 FP2 10 
FP2 H5 H5 H 0 1 N N N -3.700 9.389  7.231 2.917  1.113  0.004  H5 FP2 11 
FP2 H6 H6 H 0 1 N N N -4.910 9.369  5.116 0.850  2.449  -0.023 H6 FP2 12 
FP2 HO HO H 0 1 N N N -5.841 11.093 3.469 -1.921 1.695  0.840  HO FP2 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 
FP2 C1 C2 DOUB Y N 1  
FP2 C1 C6 SING Y N 2  
FP2 C1 O  SING N N 3  
FP2 C2 C3 SING Y N 4  
FP2 C2 F  SING N N 5  
FP2 C3 C4 DOUB Y N 6  
FP2 C4 C5 SING N N 7  
FP2 C5 C6 DOUB Y N 8  
FP2 C3 H3 SING N N 9  
FP2 C4 H4 SING Y N 10 
FP2 C5 H5 SING N N 11 
FP2 C6 H6 SING N N 12 
FP2 O  HO 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 
FP2 SMILES           ACDLabs              10.04 Fc1ccccc1O                                
FP2 InChI            InChI                1.02b InChI=1/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H 
FP2 InChIKey         InChI                1.02b HFHFGHLXUCOHLN-UHFFFAOYAV                 
FP2 SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1F                                
FP2 SMILES           CACTVS               3.341 Oc1ccccc1F                                
FP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)O)F                            
FP2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)O)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 
FP2 "SYSTEMATIC NAME" ACDLabs              10.04 2-fluorophenol 
FP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-fluorophenol 
# 
