data_FP2 # _chem_comp.id FP2 _chem_comp.name 2-fluorophenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 F O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-01 _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 112.102 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FP2 _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 3CPO _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 FP2 C1 C1 C 0 1 Y N N -4.234 11.283 4.480 -0.438 0.738 -0.017 C1 FP2 1 FP2 C2 C2 C 0 1 Y N N -3.431 12.367 4.855 -0.504 -0.649 -0.005 C2 FP2 2 FP2 C3 C3 C 0 1 Y N N -2.802 12.437 6.098 0.661 -1.395 0.010 C3 FP2 3 FP2 C4 C4 C 0 1 Y N N -2.910 11.351 6.987 1.889 -0.761 0.013 C4 FP2 4 FP2 C5 C5 C 0 1 Y N N -3.645 10.252 6.584 1.957 0.620 0.001 C5 FP2 5 FP2 C6 C6 C 0 1 Y N N -4.312 10.231 5.372 0.796 1.371 -0.014 C6 FP2 6 FP2 F F F 0 1 N N N -3.337 13.391 4.040 -1.704 -1.269 -0.007 F FP2 7 FP2 O O O 0 1 N N N -4.907 11.129 3.299 -1.581 1.474 -0.037 O FP2 8 FP2 H3 H3 H 0 1 N N N -2.238 13.315 6.375 0.611 -2.474 0.019 H3 FP2 9 FP2 H4 H4 H 0 1 N N N -2.433 11.376 7.955 2.797 -1.344 0.025 H4 FP2 10 FP2 H5 H5 H 0 1 N N N -3.700 9.389 7.231 2.917 1.113 0.004 H5 FP2 11 FP2 H6 H6 H 0 1 N N N -4.910 9.369 5.116 0.850 2.449 -0.023 H6 FP2 12 FP2 HO HO H 0 1 N N N -5.841 11.093 3.469 -1.921 1.695 0.840 HO FP2 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 FP2 C1 C2 DOUB Y N 1 FP2 C1 C6 SING Y N 2 FP2 C1 O SING N N 3 FP2 C2 C3 SING Y N 4 FP2 C2 F SING N N 5 FP2 C3 C4 DOUB Y N 6 FP2 C4 C5 SING Y N 7 FP2 C5 C6 DOUB Y N 8 FP2 C3 H3 SING N N 9 FP2 C4 H4 SING N N 10 FP2 C5 H5 SING N N 11 FP2 C6 H6 SING N N 12 FP2 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 FP2 SMILES ACDLabs 10.04 Fc1ccccc1O FP2 SMILES_CANONICAL CACTVS 3.341 Oc1ccccc1F FP2 SMILES CACTVS 3.341 Oc1ccccc1F FP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)O)F" FP2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)O)F" FP2 InChI InChI 1.03 "InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H" FP2 InChIKey InChI 1.03 HFHFGHLXUCOHLN-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 FP2 "SYSTEMATIC NAME" ACDLabs 10.04 2-fluorophenol FP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-fluorophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FP2 "Create component" 2008-04-01 RCSB FP2 "Modify aromatic_flag" 2011-06-04 RCSB FP2 "Modify descriptor" 2011-06-04 RCSB #