data_XLF # _chem_comp.id XLF _chem_comp.name beta-D-xylulofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-D-xylulose; D-xylulose; xylulose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-18 _chem_comp.pdbx_modified_date 2020-07-17 _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 150.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XLF _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 3CTP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 XLF beta-D-xylulose PDB ? 2 XLF D-xylulose PDB ? 3 XLF xylulose PDB ? # # 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 XLF O4 O10 O 0 1 N N N 28.514 30.977 3.262 2.128 1.288 0.834 O4 XLF 1 XLF C4 C4 C 0 1 N N R 27.234 30.377 3.476 1.801 0.174 0.001 C4 XLF 2 XLF C5 C5 C 0 1 N N N 26.192 31.483 3.397 1.154 0.645 -1.326 C5 XLF 3 XLF O5 O1 O 0 1 N N N 25.732 31.689 4.737 -0.223 0.882 -0.964 O5 XLF 4 XLF C3 C3 C 0 1 N N S 27.117 29.845 4.895 0.668 -0.673 0.631 C3 XLF 5 XLF O3 O9 O 0 1 N N N 27.147 28.412 4.929 0.875 -2.062 0.367 O3 XLF 6 XLF C2 C2 C 0 1 N N R 25.775 30.384 5.308 -0.610 -0.175 -0.070 C2 XLF 7 XLF O2 O8 O 0 1 N Y N 24.708 29.590 4.750 -1.206 -1.242 -0.810 O2 XLF 8 XLF C1 C6 C 0 1 N N N 25.627 30.503 6.811 -1.600 0.358 0.968 C1 XLF 9 XLF O1 O7 O 0 1 N N N 24.375 31.137 7.114 -2.774 0.832 0.308 O1 XLF 10 XLF HO4 HO10 H 0 1 N Y N 28.650 31.110 2.331 2.833 1.849 0.481 HO4 XLF 11 XLF H4 H4 H 0 1 N N N 27.099 29.573 2.737 2.683 -0.438 -0.191 H4 XLF 12 XLF H51 H5 H 0 1 N N N 26.635 32.405 2.993 1.623 1.565 -1.676 H51 XLF 13 XLF H52 H5A H 0 1 N N N 25.364 31.207 2.727 1.223 -0.135 -2.085 H52 XLF 14 XLF H3 H3 H 0 1 N N N 27.943 30.148 5.555 0.611 -0.494 1.705 H3 XLF 15 XLF HO3 HO9 H 0 1 N Y N 27.154 28.074 4.041 1.696 -2.414 0.736 HO3 XLF 16 XLF HO2 HO8 H 0 1 N Y N 24.058 29.415 5.421 -2.010 -0.991 -1.285 HO2 XLF 17 XLF H11 H6 H 0 1 N N N 25.651 29.501 7.264 -1.869 -0.442 1.658 H11 XLF 18 XLF H12 H6A H 0 1 N N N 26.453 31.105 7.217 -1.139 1.176 1.523 H12 XLF 19 XLF HO1 HO7 H 0 1 N Y N 24.309 31.277 8.051 -3.447 1.185 0.906 HO1 XLF 20 # # 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 XLF O4 C4 SING N N 1 XLF O4 HO4 SING N N 2 XLF C5 C4 SING N N 3 XLF C4 C3 SING N N 4 XLF C4 H4 SING N N 5 XLF C5 O5 SING N N 6 XLF C5 H51 SING N N 7 XLF C5 H52 SING N N 8 XLF O5 C2 SING N N 9 XLF C3 O3 SING N N 10 XLF C3 C2 SING N N 11 XLF C3 H3 SING N N 12 XLF O3 HO3 SING N N 13 XLF O2 C2 SING N N 14 XLF C2 C1 SING N N 15 XLF O2 HO2 SING N N 16 XLF C1 O1 SING N N 17 XLF C1 H11 SING N N 18 XLF C1 H12 SING N N 19 XLF O1 HO1 SING N N 20 # # 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 XLF SMILES ACDLabs 10.04 "OCC1(O)OCC(O)C1O" XLF SMILES_CANONICAL CACTVS 3.341 "OC[C@@]1(O)OC[C@@H](O)[C@@H]1O" XLF SMILES CACTVS 3.341 "OC[C]1(O)OC[CH](O)[CH]1O" XLF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@](O1)(CO)O)O)O" XLF SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(O1)(CO)O)O)O" XLF InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5-/m1/s1" XLF InChIKey InChI 1.03 LQXVFWRQNMEDEE-MROZADKFSA-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 XLF "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-xylulofuranose XLF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol" XLF "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXulfb XLF "COMMON NAME" GMML 1.0 b-D-xylulofuranose XLF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Xulf # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support XLF "CARBOHYDRATE ISOMER" D PDB ? XLF "CARBOHYDRATE RING" furanose PDB ? XLF "CARBOHYDRATE ANOMER" beta PDB ? XLF "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XLF "Create component" 2008-04-18 RCSB XLF "Modify descriptor" 2011-06-04 RCSB XLF "Other modification" 2019-08-12 RCSB XLF "Other modification" 2019-12-19 RCSB XLF "Other modification" 2020-07-03 RCSB XLF "Modify synonyms" 2020-07-17 RCSB XLF "Modify atom id" 2020-07-17 RCSB XLF "Modify component atom id" 2020-07-17 RCSB ##