data_CFH # _chem_comp.id CFH _chem_comp.name 1,1,1,3,3,3-hexafluoropropan-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H2 F6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 168.038 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFH _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 3HVN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CFH F7 F7 F 0 1 N N N 9.399 18.878 57.953 -2.391 0.493 -0.575 F7 CFH 1 CFH C1 C1 C 0 1 N N N 8.714 18.145 57.096 -1.249 -0.122 -0.051 C1 CFH 2 CFH F5 F5 F 0 1 N N N 9.547 17.418 56.374 -1.249 0.005 1.342 F5 CFH 3 CFH F6 F6 F 0 1 N N N 7.898 17.348 57.760 -1.249 -1.477 -0.396 F6 CFH 4 CFH C2 C2 C 0 1 N N N 7.904 19.060 56.184 -0.000 0.551 -0.624 C2 CFH 5 CFH O4 O4 O 0 1 N N N 8.726 20.152 55.754 -0.000 1.935 -0.271 O4 CFH 6 CFH C3 C3 C 0 1 N N N 7.410 18.287 54.965 1.249 -0.122 -0.051 C3 CFH 7 CFH F10 F10 F 0 1 N N N 6.865 17.148 55.350 1.249 -1.477 -0.396 F10 CFH 8 CFH F8 F8 F 0 1 N N N 8.424 18.039 54.157 2.391 0.493 -0.575 F8 CFH 9 CFH F9 F9 F 0 1 N N N 6.511 19.010 54.325 1.249 0.005 1.342 F9 CFH 10 CFH H2 H2 H 0 1 N N N 7.036 19.443 56.741 -0.000 0.452 -1.710 H2 CFH 11 CFH HO4 HO4 H 0 1 N N N 8.908 20.722 56.492 0.000 2.099 0.682 HO4 CFH 12 # 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 CFH F7 C1 SING N N 1 CFH C1 F5 SING N N 2 CFH C1 F6 SING N N 3 CFH C1 C2 SING N N 4 CFH C2 O4 SING N N 5 CFH C2 C3 SING N N 6 CFH C3 F10 SING N N 7 CFH C3 F8 SING N N 8 CFH C3 F9 SING N N 9 CFH C2 H2 SING N N 10 CFH O4 HO4 SING N N 11 # 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 CFH SMILES ACDLabs 10.04 "FC(F)(F)C(O)C(F)(F)F" CFH SMILES_CANONICAL CACTVS 3.341 "OC(C(F)(F)F)C(F)(F)F" CFH SMILES CACTVS 3.341 "OC(C(F)(F)F)C(F)(F)F" CFH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(F)(F)F)(C(F)(F)F)O" CFH SMILES "OpenEye OEToolkits" 1.5.0 "C(C(F)(F)F)(C(F)(F)F)O" CFH InChI InChI 1.03 "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" CFH InChIKey InChI 1.03 BYEAHWXPCBROCE-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 CFH "SYSTEMATIC NAME" ACDLabs 10.04 1,1,1,3,3,3-hexafluoropropan-2-ol CFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,1,1,3,3,3-hexafluoropropan-2-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CFH "Create component" 2009-06-19 PDBJ CFH "Modify descriptor" 2011-06-04 RCSB #