data_QFH # _chem_comp.id QFH _chem_comp.name "(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _chem_comp.pdbx_modified_date 2014-09-05 _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 134.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QFH _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 4BT4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QFH OA4 OA4 O 0 1 N N N -24.390 30.852 85.420 -1.280 1.584 -0.121 OA4 QFH 1 QFH CA5 CA5 C 0 1 N N N -25.545 29.800 83.562 -2.470 -0.466 0.347 CA5 QFH 2 QFH CA3 CA3 C 0 1 N N N -22.817 29.042 82.507 -0.281 -0.681 -1.589 CA3 QFH 3 QFH CA2 CA2 C 0 1 N N S -22.993 30.067 83.637 -0.011 -0.472 -0.097 CA2 QFH 4 QFH OA3 OA3 O 0 1 N N N -21.898 29.996 84.608 0.102 -1.742 0.549 OA3 QFH 5 QFH CA1 CA1 C 0 1 N N N -22.894 31.453 83.020 1.273 0.296 0.078 CA1 QFH 6 QFH C3 C3 C 0 1 N N S -24.298 29.805 84.432 -1.166 0.315 0.525 C3 QFH 7 QFH OA1 OA1 O 0 1 N N N -21.857 32.168 83.232 2.448 -0.352 0.087 OA1 QFH 8 QFH OA2 OA2 O 0 1 N N N -23.803 31.829 82.219 1.245 1.497 0.209 OA2 QFH 9 QFH HA4 HA4 H 0 1 N N N -23.608 30.849 85.959 -1.451 1.528 -1.071 HA4 QFH 10 QFH H3 H3 H 0 1 N N N -24.210 28.828 84.931 -0.974 0.464 1.587 H3 QFH 11 QFH HA51 HA51 H 0 0 N N N -25.466 28.999 82.812 -2.662 -0.615 -0.715 HA51 QFH 12 QFH HA52 HA52 H 0 0 N N N -26.430 29.627 84.191 -2.383 -1.434 0.840 HA52 QFH 13 QFH HA53 HA53 H 0 0 N N N -25.641 30.771 83.053 -3.293 0.095 0.790 HA53 QFH 14 QFH HA31 HA31 H 0 0 N N N -23.656 29.126 81.801 -1.210 -1.238 -1.715 HA31 QFH 15 QFH HA32 HA32 H 0 0 N N N -21.872 29.238 81.979 -0.368 0.287 -2.082 HA32 QFH 16 QFH HA33 HA33 H 0 0 N N N -22.796 28.028 82.932 0.541 -1.242 -2.032 HA33 QFH 17 QFH HA3 HA3 H 0 1 N N N -22.038 30.641 85.291 0.274 -1.686 1.498 HA3 QFH 18 QFH HA1 HA1 H 0 1 N N N -21.908 32.962 82.713 3.244 0.184 0.202 HA1 QFH 19 # 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 QFH OA4 C3 SING N N 1 QFH CA5 C3 SING N N 2 QFH CA3 CA2 SING N N 3 QFH CA2 OA3 SING N N 4 QFH CA2 CA1 SING N N 5 QFH CA2 C3 SING N N 6 QFH CA1 OA2 DOUB N N 7 QFH CA1 OA1 SING N N 8 QFH OA4 HA4 SING N N 9 QFH C3 H3 SING N N 10 QFH CA5 HA51 SING N N 11 QFH CA5 HA52 SING N N 12 QFH CA5 HA53 SING N N 13 QFH CA3 HA31 SING N N 14 QFH CA3 HA32 SING N N 15 QFH CA3 HA33 SING N N 16 QFH OA3 HA3 SING N N 17 QFH OA1 HA1 SING N N 18 # 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 QFH SMILES ACDLabs 12.01 "O=C(O)C(O)(C)C(O)C" QFH InChI InChI 1.03 "InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-,5-/m0/s1" QFH InChIKey InChI 1.03 AOWPAWLEXIYETE-UCORVYFPSA-N QFH SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@](C)(O)C(O)=O" QFH SMILES CACTVS 3.385 "C[CH](O)[C](C)(O)C(O)=O" QFH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]([C@@](C)(C(=O)O)O)O" QFH SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C)(C(=O)O)O)O" # 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 QFH "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid" QFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoic 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 QFH "Create component" 2013-06-12 EBI QFH "Initial release" 2013-09-11 RCSB QFH "Modify descriptor" 2014-09-05 RCSB #