data_FAC
# 
_chem_comp.id                                    FAC 
_chem_comp.name                                  1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 F6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HEXAFLUOROACETONE HYDRATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        184.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FAC 
_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        5YAS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FAC C  C  C 0 1 N N N 13.412 52.124 16.491 -0.683 0.000  0.000  C  FAC 1  
FAC O1 O1 O 0 1 N N N 13.477 52.556 15.133 -1.508 1.166  0.000  O1 FAC 2  
FAC O2 O2 O 0 1 N N N 13.709 50.737 16.512 -1.508 -1.166 0.000  O2 FAC 3  
FAC C1 C1 C 0 1 N N N 14.410 52.909 17.319 0.200  0.000  -1.249 C1 FAC 4  
FAC C2 C2 C 0 1 N N N 11.991 52.248 16.963 0.200  0.000  1.249  C2 FAC 5  
FAC F1 F1 F 0 1 N N N 14.221 52.694 18.669 -0.607 0.000  -2.391 F1 FAC 6  
FAC F2 F2 F 0 1 N N N 14.266 54.239 17.013 1.007  1.142  -1.249 F2 FAC 7  
FAC F3 F3 F 0 1 N N N 15.655 52.486 16.986 1.007  -1.142 -1.249 F3 FAC 8  
FAC F4 F4 F 0 1 N N N 11.791 51.663 18.203 -0.607 0.000  2.391  F4 FAC 9  
FAC F5 F5 F 0 1 N N N 11.315 51.585 16.035 1.007  -1.142 1.249  F5 FAC 10 
FAC F6 F6 F 0 1 N N N 11.565 53.545 16.963 1.007  1.142  1.249  F6 FAC 11 
FAC H1 H1 H 0 1 N N N 13.278 53.484 15.118 -0.913 1.929  0.000  H1 FAC 12 
FAC H2 H2 H 0 1 N N N 13.665 50.449 17.416 -0.913 -1.929 0.000  H2 FAC 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 
FAC C  O1 SING N N 1  
FAC C  O2 SING N N 2  
FAC C  C1 SING N N 3  
FAC C  C2 SING N N 4  
FAC O1 H1 SING N N 5  
FAC O2 H2 SING N N 6  
FAC C1 F1 SING N N 7  
FAC C1 F2 SING N N 8  
FAC C1 F3 SING N N 9  
FAC C2 F4 SING N N 10 
FAC C2 F5 SING N N 11 
FAC C2 F6 SING N N 12 
# 
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 
FAC SMILES           ACDLabs              10.04 FC(F)(F)C(O)(O)C(F)(F)F                           
FAC InChI            InChI                1.02b InChI=1/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H 
FAC InChIKey         InChI                1.02b AKVXSYUWYXOLMY-UHFFFAOYAP                         
FAC SMILES_CANONICAL CACTVS               3.341 OC(O)(C(F)(F)F)C(F)(F)F                           
FAC SMILES           CACTVS               3.341 OC(O)(C(F)(F)F)C(F)(F)F                           
FAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(F)(F)F)(C(F)(F)F)(O)O                         
FAC SMILES           "OpenEye OEToolkits" 1.5.0 C(C(F)(F)F)(C(F)(F)F)(O)O                         
# 
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 
FAC "SYSTEMATIC NAME" ACDLabs              10.04 1,1,1,3,3,3-hexafluoropropane-2,2-diol 
FAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,1,1,3,3,3-hexafluoropropane-2,2-diol 
# 
