data_FPE # _chem_comp.id FPE _chem_comp.name "3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 F O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-21 _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 188.048 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPE _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 FPE O1 O1 O 0 1 N N N 6.190 -9.098 279.590 0.588 0.739 3.101 O1 FPE 1 FPE C1 C1 C 0 1 N N N 5.454 -9.172 278.492 0.731 -0.019 2.003 C1 FPE 2 FPE "O2'" "O2'" O 0 1 N N N 6.022 -9.435 277.307 1.660 -0.787 1.916 "O2'" FPE 3 FPE C2 C2 C 0 1 N N R 3.856 -8.953 278.613 -0.267 0.084 0.880 C2 FPE 4 FPE O5 O5 O 0 1 N N N 3.004 -9.049 277.406 0.097 -0.816 -0.167 O5 FPE 5 FPE P1 P1 P 0 1 N N N 3.051 -8.283 275.857 0.342 0.076 -1.484 P1 FPE 6 FPE O2 O2 O 0 1 N N N 2.930 -6.611 275.881 1.427 1.049 -1.226 O2 FPE 7 FPE O3 O3 O 0 1 N N N 4.261 -8.555 274.913 0.760 -0.879 -2.710 O3 FPE 8 FPE O4 O4 O 0 1 N N N 1.733 -9.014 275.236 -1.009 0.867 -1.856 O4 FPE 9 FPE C3 C3 C 0 1 N N N 3.210 -9.960 279.657 -1.660 -0.276 1.400 C3 FPE 10 FPE F1 F1 F 0 1 N N N 3.803 -9.729 280.707 -2.587 -0.179 0.357 F1 FPE 11 FPE HO1 HO1 H 0 1 N N N 5.787 -8.911 280.430 1.229 0.672 3.822 HO1 FPE 12 FPE H2 H2 H 0 1 N N N 3.848 -7.879 278.912 -0.276 1.104 0.495 H2 FPE 13 FPE HO3 HO3 H 0 1 N N N 4.286 -8.134 274.061 0.897 -0.306 -3.477 HO3 FPE 14 FPE HO4 HO4 H 0 1 N N N 1.758 -8.593 274.384 -1.689 0.198 -2.016 HO4 FPE 15 FPE H31 1H3 H 0 1 N N N 2.100 -9.888 279.734 -1.939 0.410 2.199 H31 FPE 16 FPE H32 2H3 H 0 1 N N N 3.241 -11.028 279.340 -1.651 -1.296 1.785 H32 FPE 17 # 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 FPE O1 C1 SING N N 1 FPE O1 HO1 SING N N 2 FPE C1 "O2'" DOUB N N 3 FPE C1 C2 SING N N 4 FPE C2 O5 SING N N 5 FPE C2 C3 SING N N 6 FPE C2 H2 SING N N 7 FPE O5 P1 SING N N 8 FPE P1 O2 DOUB N N 9 FPE P1 O3 SING N N 10 FPE P1 O4 SING N N 11 FPE O3 HO3 SING N N 12 FPE O4 HO4 SING N N 13 FPE C3 F1 SING N N 14 FPE C3 H31 SING N N 15 FPE C3 H32 SING N N 16 # 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 FPE SMILES ACDLabs 10.04 "O=P(O)(O)OC(C(=O)O)CF" FPE SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](CF)O[P](O)(O)=O" FPE SMILES CACTVS 3.341 "OC(=O)[CH](CF)O[P](O)(O)=O" FPE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)OP(=O)(O)O)F" FPE SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)OP(=O)(O)O)F" FPE InChI InChI 1.03 "InChI=1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" FPE InChIKey InChI 1.03 BNOCDEBUFVJMQI-REOHCLBHSA-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 FPE "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-fluoro-2-(phosphonooxy)propanoic acid" FPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-fluoro-2-phosphonooxy-propanoic 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 FPE "Create component" 2003-05-21 RCSB FPE "Modify descriptor" 2011-06-04 RCSB #