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 2021-03-01 _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 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" FAC InChI InChI 1.03 "InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H" FAC InChIKey InChI 1.03 AKVXSYUWYXOLMY-UHFFFAOYSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FAC "Create component" 1999-07-08 EBI FAC "Modify descriptor" 2011-06-04 RCSB FAC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FAC _pdbx_chem_comp_synonyms.name "HEXAFLUOROACETONE HYDRATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##