data_XYS # _chem_comp.id XYS _chem_comp.name alpha-D-xylopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-xylose; D-xylose; xylose; XYLOPYRANOSE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 XYS _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 3XIS _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 XYS alpha-D-xylose PDB ? 2 XYS D-xylose PDB ? 3 XYS xylose PDB ? 4 XYS XYLOPYRANOSE 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 XYS C1 C1 C 0 1 N N S 12.099 31.285 46.454 -0.639 0.258 -1.454 C1 XYS 1 XYS C2 C2 C 0 1 N N R 12.055 32.789 46.068 0.752 0.486 -0.860 C2 XYS 2 XYS C3 C3 C 0 1 N N S 13.109 32.938 44.956 0.832 -0.202 0.506 C3 XYS 3 XYS C4 C4 C 0 1 N N R 14.489 32.782 45.532 -0.335 0.286 1.370 C4 XYS 4 XYS C5 C5 C 0 1 N N N 14.537 31.594 46.458 -1.645 0.073 0.608 C5 XYS 5 XYS O1 O1 O 0 1 N Y N 11.244 30.386 45.726 -0.876 -1.145 -1.582 O1 XYS 6 XYS O2 O2 O 0 1 N N N 10.778 33.159 45.570 1.740 -0.064 -1.734 O2 XYS 7 XYS O3 O3 O 0 1 N N N 12.883 34.200 44.351 2.072 0.126 1.136 O3 XYS 8 XYS O4 O4 O 0 1 N N N 15.544 32.831 44.616 -0.368 -0.453 2.592 O4 XYS 9 XYS O5 O5 O 0 1 N N N 13.400 30.876 46.634 -1.628 0.830 -0.600 O5 XYS 10 XYS H1 H1 H 0 1 N N N 11.587 31.212 47.442 -0.695 0.726 -2.437 H1 XYS 11 XYS H2 H2 H 0 1 N N N 12.254 33.442 46.949 0.927 1.555 -0.740 H2 XYS 12 XYS H3 H3 H 0 1 N N N 13.024 32.145 44.176 0.763 -1.282 0.377 H3 XYS 13 XYS H4 H4 H 0 1 N N N 14.675 33.702 46.132 -0.208 1.346 1.589 H4 XYS 14 XYS H51 H51 H 0 1 N N N 15.354 30.909 46.131 -1.759 -0.984 0.371 H51 XYS 15 XYS H52 H52 H 0 1 N N N 14.919 31.921 47.452 -2.481 0.397 1.227 H52 XYS 16 XYS HO1 HO1 H 0 1 N Y N 11.270 29.466 45.962 -1.759 -1.246 -1.963 HO1 XYS 17 XYS HO2 HO2 H 0 1 N Y N 10.751 34.078 45.333 1.650 0.393 -2.581 HO2 XYS 18 XYS HO3 HO3 H 0 1 N Y N 13.533 34.292 43.664 2.080 -0.326 1.991 HO3 XYS 19 XYS HO4 HO4 H 0 1 N Y N 16.416 32.732 44.980 -1.117 -0.117 3.103 HO4 XYS 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 XYS C1 C2 SING N N 1 XYS C1 O1 SING N N 2 XYS C1 O5 SING N N 3 XYS C1 H1 SING N N 4 XYS C2 C3 SING N N 5 XYS C2 O2 SING N N 6 XYS C2 H2 SING N N 7 XYS C3 C4 SING N N 8 XYS C3 O3 SING N N 9 XYS C3 H3 SING N N 10 XYS C4 C5 SING N N 11 XYS C4 O4 SING N N 12 XYS C4 H4 SING N N 13 XYS C5 O5 SING N N 14 XYS C5 H51 SING N N 15 XYS C5 H52 SING N N 16 XYS O1 HO1 SING N N 17 XYS O2 HO2 SING N N 18 XYS O3 HO3 SING N N 19 XYS O4 HO4 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 XYS SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O" XYS SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O" XYS SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O" XYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O" XYS SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O" XYS InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1" XYS InChIKey InChI 1.03 SRBFZHDQGSBBOR-LECHCGJUSA-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 XYS "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-xylopyranose XYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol" XYS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylpa XYS "COMMON NAME" GMML 1.0 a-D-xylopyranose XYS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Xylp XYS "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl # # 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 XYS "CARBOHYDRATE ISOMER" D PDB ? XYS "CARBOHYDRATE RING" pyranose PDB ? XYS "CARBOHYDRATE ANOMER" alpha PDB ? XYS "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 XYS "Create component" 1999-07-08 RCSB XYS "Modify descriptor" 2011-06-04 RCSB XYS "Other modification" 2019-08-12 RCSB XYS "Other modification" 2019-12-19 RCSB XYS "Other modification" 2020-07-03 RCSB XYS "Modify name" 2020-07-17 RCSB XYS "Modify synonyms" 2020-07-17 RCSB ##