data_FFP
# 
_chem_comp.id                                    FFP 
_chem_comp.name                                  2,6-DIFLUOROPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 F2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        130.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FFP 
_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        ? 
_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 
FFP F1 F1 F 0 1 N N N 2.959 60.651 32.552 3.953  -2.183 -0.044 F1 FFP 1  
FFP C6 C6 C 0 1 Y N N 3.156 59.845 31.513 2.921  -1.631 0.608  C6 FFP 2  
FFP C5 C5 C 0 1 Y N N 2.477 60.044 30.320 1.885  -1.036 -0.112 C5 FFP 3  
FFP C4 C4 C 0 1 Y N N 2.691 59.174 29.240 0.807  -0.463 0.561  C4 FFP 4  
FFP C3 C3 C 0 1 Y N N 3.594 58.122 29.360 0.764  -0.484 1.955  C3 FFP 5  
FFP C2 C2 C 0 1 Y N N 4.248 57.969 30.566 1.800  -1.079 2.676  C2 FFP 6  
FFP F2 F2 F 0 1 N N N 5.088 56.984 30.631 1.754  -1.094 4.015  F2 FFP 7  
FFP C1 C1 C 0 1 Y N N 4.064 58.809 31.665 2.878  -1.652 2.002  C1 FFP 8  
FFP O  O  O 0 1 N N N 4.714 58.640 32.871 3.889  -2.232 2.705  O  FFP 9  
FFP H5 H5 H 0 1 N N N 1.785 60.867 30.222 1.919  -1.021 -1.198 H5 FFP 10 
FFP H4 H4 H 0 1 N N N 2.154 59.321 28.314 0.000  0.000  0.000  H4 FFP 11 
FFP H3 H3 H 0 1 N N N 3.777 57.447 28.537 -0.076 -0.038 2.480  H3 FFP 12 
FFP HO HO H 0 1 N N N 5.652 58.601 32.723 3.737  -2.131 3.659  HO FFP 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 
FFP F1 C6 SING N N 1  
FFP C6 C5 DOUB Y N 2  
FFP C6 C1 SING Y N 3  
FFP C5 C4 SING Y N 4  
FFP C5 H5 SING N N 5  
FFP C4 C3 DOUB Y N 6  
FFP C4 H4 SING N N 7  
FFP C3 C2 SING Y N 8  
FFP C3 H3 SING N N 9  
FFP C2 F2 SING N N 10 
FFP C2 C1 DOUB Y N 11 
FFP C1 O  SING N N 12 
FFP 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 
FFP SMILES           ACDLabs              10.04 Fc1cccc(F)c1O                                
FFP InChI            InChI                1.02b InChI=1/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H 
FFP InChIKey         InChI                1.02b CKKOVFGIBXCEIJ-UHFFFAOYAW                    
FFP SMILES_CANONICAL CACTVS               3.341 Oc1c(F)cccc1F                                
FFP SMILES           CACTVS               3.341 Oc1c(F)cccc1F                                
FFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)O)F                            
FFP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)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 
FFP "SYSTEMATIC NAME" ACDLabs              10.04 2,6-difluorophenol 
FFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-difluorophenol 
# 
