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 2011-06-04 _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 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" FFP InChI InChI 1.03 "InChI=1S/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" FFP InChIKey InChI 1.03 CKKOVFGIBXCEIJ-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 FFP "SYSTEMATIC NAME" ACDLabs 10.04 2,6-difluorophenol FFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-difluorophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FFP "Create component" 2006-10-10 RCSB FFP "Modify descriptor" 2011-06-04 RCSB #