data_DFB
# 
_chem_comp.id                                    DFB 
_chem_comp.name                                  "2,3-DIFLUOROBENZYL ALCOHOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 F2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-16 
_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                        144.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DFB 
_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 
DFB O1   O1   O 0 1 N N N 20.536 0.214  9.314  -0.074 -0.000 3.233  O1   DFB 1  
DFB C7   C7   C 0 1 N N N 19.646 0.069  10.211 0.810  -0.002 2.111  C7   DFB 2  
DFB C1   C1   C 0 1 Y N N 19.899 0.569  11.571 0.005  -0.001 0.837  C1   DFB 3  
DFB C2   C2   C 0 1 Y N N 19.723 1.948  12.031 0.649  0.003  -0.387 C2   DFB 4  
DFB F2   F2   F 0 1 N N N 19.250 2.940  11.295 1.999  0.002  -0.441 F2   DFB 5  
DFB C6   C6   C 0 1 Y N N 20.427 -0.352 12.472 -1.375 0.001  0.892  C6   DFB 6  
DFB C5   C5   C 0 1 Y N N 20.768 0.021  13.762 -2.115 0.001  -0.275 C5   DFB 7  
DFB C4   C4   C 0 1 Y N N 20.627 1.322  14.217 -1.475 0.000  -1.500 C4   DFB 8  
DFB C3   C3   C 0 1 Y N N 20.117 2.285  13.387 -0.092 -0.001 -1.559 C3   DFB 9  
DFB F3   F3   F 0 1 N N N 19.959 3.543  13.775 0.533  -0.002 -2.756 F3   DFB 10 
DFB HO1  HO1  H 0 1 N N N 20.373 -0.109 8.436  0.479  -0.001 4.026  HO1  DFB 11 
DFB HC71 1HC7 H 0 0 N N N 19.377 -1.011 10.274 1.440  0.886  2.144  HC71 DFB 12 
DFB HC72 2HC7 H 0 0 N N N 18.692 0.513  9.841  1.437  -0.893 2.144  HC72 DFB 13 
DFB HC6  HC6  H 0 1 N N N 20.578 -1.398 12.158 -1.877 0.001  1.848  HC6  DFB 14 
DFB HC5  HC5  H 0 1 N N N 21.165 -0.744 14.450 -3.194 0.002  -0.230 HC5  DFB 15 
DFB HC4  HC4  H 0 1 N N N 20.922 1.592  15.245 -2.054 0.000  -2.412 HC4  DFB 16 
# 
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 
DFB O1 C7   SING N N 1  
DFB O1 HO1  SING N N 2  
DFB C7 C1   SING N N 3  
DFB C7 HC71 SING N N 4  
DFB C7 HC72 SING N N 5  
DFB C1 C2   DOUB Y N 6  
DFB C1 C6   SING Y N 7  
DFB C2 F2   SING N N 8  
DFB C2 C3   SING Y N 9  
DFB C6 C5   DOUB Y N 10 
DFB C6 HC6  SING N N 11 
DFB C5 C4   SING Y N 12 
DFB C5 HC5  SING N N 13 
DFB C4 C3   DOUB Y N 14 
DFB C4 HC4  SING N N 15 
DFB C3 F3   SING N N 16 
# 
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 
DFB SMILES           ACDLabs              10.04 Fc1c(cccc1F)CO                                       
DFB InChI            InChI                1.02b InChI=1/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2 
DFB InChIKey         InChI                1.02b JSFGDUIJQWWBGY-UHFFFAOYAM                            
DFB SMILES_CANONICAL CACTVS               3.341 OCc1cccc(F)c1F                                       
DFB SMILES           CACTVS               3.341 OCc1cccc(F)c1F                                       
DFB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)F)CO                                   
DFB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)F)CO                                   
# 
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 
DFB "SYSTEMATIC NAME" ACDLabs              10.04 (2,3-difluorophenyl)methanol 
DFB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2,3-difluorophenyl)methanol 
# 
