data_HF1 # _chem_comp.id HF1 _chem_comp.name "4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 F O4 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-10 _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 278.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HF1 _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 1C9D _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 HF1 P1 P1 P 0 1 N N N 48.638 29.680 9.896 -0.310 0.085 -4.701 P1 HF1 1 HF1 O3 O3 O 0 1 N N N 47.412 30.405 9.870 -1.080 -1.171 -4.564 O3 HF1 2 HF1 O1 O1 O 0 1 N N N 48.722 28.861 8.760 -1.328 1.324 -4.851 O1 HF1 3 HF1 O2 O2 O 0 1 N N N 49.706 30.585 9.937 0.626 0.000 -6.007 O2 HF1 4 HF1 C2 C2 C 0 1 N N N 48.667 29.448 12.714 0.698 -0.555 -2.261 C2 HF1 5 HF1 C3 C3 C 0 1 N N N 48.339 27.940 14.741 0.665 -0.274 0.201 C3 HF1 6 HF1 C9 C9 C 0 1 Y N N 49.965 24.763 15.632 -0.884 -0.109 2.568 C9 HF1 7 HF1 C8 C8 C 0 1 Y N N 50.347 26.126 15.716 0.452 0.022 2.916 C8 HF1 8 HF1 C7 C7 C 0 1 Y N N 51.705 26.519 15.385 0.806 0.190 4.254 C7 HF1 9 HF1 OH OH O 0 1 N N N 52.137 27.875 15.457 2.116 0.316 4.601 OH HF1 10 HF1 C6 C6 C 0 1 Y N N 52.629 25.532 14.987 -0.176 0.235 5.227 C6 HF1 11 HF1 C5 C5 C 0 1 Y N N 52.226 24.172 14.911 -1.507 0.108 4.874 C5 HF1 12 HF1 C10 C10 C 0 1 Y N N 50.885 23.796 15.239 -1.861 -0.064 3.547 C10 HF1 13 HF1 F F F 0 1 N N N 50.500 22.476 15.166 -3.163 -0.187 3.206 F HF1 14 HF1 S1 S1 S 0 1 N N N 49.087 27.293 16.243 1.699 -0.033 1.673 S1 HF1 15 HF1 C4 C4 C 0 1 N N N 49.298 28.868 13.996 1.556 -0.355 -1.039 C4 HF1 16 HF1 C1 C1 C 0 1 N N N 48.721 28.631 11.421 0.722 0.326 -3.230 C1 HF1 17 HF1 HO1 HO1 H 0 1 N N N 49.539 28.377 8.777 -1.857 1.157 -5.643 HO1 HF1 18 HF1 HO2 HO2 H 0 1 N N N 50.523 30.101 9.954 1.109 0.836 -6.060 HO2 HF1 19 HF1 H2 H2 H 0 1 N N N 48.181 30.438 12.721 0.063 -1.425 -2.339 H2 HF1 20 HF1 H31 1H3 H 0 1 N N N 47.969 27.119 14.082 0.098 -1.200 0.303 H31 HF1 21 HF1 H32 2H3 H 0 1 N N N 47.366 28.442 14.952 -0.023 0.564 0.100 H32 HF1 22 HF1 H9 H9 H 0 1 N N N 48.935 24.450 15.876 -1.162 -0.244 1.533 H9 HF1 23 HF1 HO7 HO7 H 0 1 N N N 53.025 28.132 15.240 2.445 -0.575 4.775 HO7 HF1 24 HF1 H6 H6 H 0 1 N N N 53.663 25.822 14.736 0.096 0.369 6.264 H6 HF1 25 HF1 H5 H5 H 0 1 N N N 52.955 23.406 14.596 -2.272 0.142 5.635 H5 HF1 26 HF1 H41 1H4 H 0 1 N N N 50.264 28.357 13.774 2.123 0.569 -1.140 H41 HF1 27 HF1 H42 2H4 H 0 1 N N N 49.675 29.678 14.662 2.245 -1.194 -0.938 H42 HF1 28 HF1 H1 H1 H 0 1 N N N 48.801 27.539 11.556 1.357 1.196 -3.153 H1 HF1 29 # 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 HF1 P1 O3 DOUB N N 1 HF1 P1 O1 SING N N 2 HF1 P1 O2 SING N N 3 HF1 P1 C1 SING N N 4 HF1 O1 HO1 SING N N 5 HF1 O2 HO2 SING N N 6 HF1 C2 C4 SING N N 7 HF1 C2 C1 DOUB N E 8 HF1 C2 H2 SING N N 9 HF1 C3 S1 SING N N 10 HF1 C3 C4 SING N N 11 HF1 C3 H31 SING N N 12 HF1 C3 H32 SING N N 13 HF1 C9 C8 DOUB Y N 14 HF1 C9 C10 SING Y N 15 HF1 C9 H9 SING N N 16 HF1 C8 C7 SING Y N 17 HF1 C8 S1 SING N N 18 HF1 C7 OH SING N N 19 HF1 C7 C6 DOUB Y N 20 HF1 OH HO7 SING N N 21 HF1 C6 C5 SING Y N 22 HF1 C6 H6 SING N N 23 HF1 C5 C10 DOUB Y N 24 HF1 C5 H5 SING N N 25 HF1 C10 F SING N N 26 HF1 C4 H41 SING N N 27 HF1 C4 H42 SING N N 28 HF1 C1 H1 SING N N 29 # 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 HF1 SMILES ACDLabs 10.04 "Fc1cc(SCC/C=C/P(=O)(O)O)c(O)cc1" HF1 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(F)cc1SCC\C=C\[P](O)(O)=O" HF1 SMILES CACTVS 3.341 "Oc1ccc(F)cc1SCCC=C[P](O)(O)=O" HF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)SCCC=CP(=O)(O)O)O" HF1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)SCCC=CP(=O)(O)O)O" HF1 InChI InChI 1.03 "InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+" HF1 InChIKey InChI 1.03 UXOYJQMPYTYCMG-ORCRQEGFSA-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 HF1 "SYSTEMATIC NAME" ACDLabs 10.04 "{(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid" HF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(5-fluoro-2-hydroxy-phenyl)sulfanylbut-1-enylphosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HF1 "Create component" 1999-08-10 RCSB HF1 "Modify descriptor" 2011-06-04 RCSB #