data_KBG # _chem_comp.id KBG _chem_comp.name beta-D-arabino-hexopyranos-2-ulose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-KETO-BETA-D-GLUCOSE; beta-D-arabino-hexos-2-ulose; D-arabino-hexos-2-ulose; arabino-hexos-2-ulose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-09 _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 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBG _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_ _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 KBG 2-KETO-BETA-D-GLUCOSE PDB ? 2 KBG beta-D-arabino-hexos-2-ulose PDB ? 3 KBG D-arabino-hexos-2-ulose PDB ? 4 KBG arabino-hexos-2-ulose 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 KBG O4 OAK O 0 1 N N N 11.326 12.929 18.436 0.889 2.443 -0.172 O4 KBG 1 KBG C4 CAJ C 0 1 N N S 10.216 13.372 19.227 0.281 1.221 0.252 C4 KBG 2 KBG C3 CAI C 0 1 N N S 10.547 14.763 19.694 -1.105 1.083 -0.396 C3 KBG 3 KBG O3 OAL O 0 1 N N N 11.496 14.612 20.646 -2.015 2.010 0.200 O3 KBG 4 KBG C2 CAH C 0 1 N N N 9.359 15.470 20.312 -1.580 -0.336 -0.149 C2 KBG 5 KBG OAG OAG O 0 1 N N N 9.556 16.228 21.262 -2.705 -0.562 0.227 OAG KBG 6 KBG C1 CAB C 0 1 N N R 7.990 15.200 19.739 -0.594 -1.458 -0.390 C1 KBG 7 KBG O1 OAA O 0 1 N Y N 6.913 15.696 20.569 -1.149 -2.693 0.069 O1 KBG 8 KBG O5 OAC O 0 1 N N N 7.899 13.778 19.373 0.609 -1.178 0.327 O5 KBG 9 KBG C5 CAD C 0 1 N N R 8.922 13.343 18.444 1.147 0.038 -0.187 C5 KBG 10 KBG C6 CAE C 0 1 N N N 8.744 11.894 17.983 2.570 0.227 0.343 C6 KBG 11 KBG O6 OAF O 0 1 N N N 8.513 11.082 19.125 3.410 -0.811 -0.166 O6 KBG 12 KBG HO4 HOAK H 0 1 N N N 11.052 12.831 17.532 0.305 3.159 0.113 HO4 KBG 13 KBG H4 HAJ H 0 1 N N N 10.059 12.699 20.083 0.179 1.221 1.338 H4 KBG 14 KBG H3 HAI H 0 1 N N N 10.871 15.372 18.837 -1.035 1.269 -1.468 H3 KBG 15 KBG HO3 HOAL H 0 1 N Y N 12.353 14.577 20.237 -2.876 1.862 -0.215 HO3 KBG 16 KBG H1 HAB H 0 1 N N N 7.857 15.783 18.816 -0.376 -1.530 -1.456 H1 KBG 17 KBG HO1 HOAA H 0 1 N Y N 7.224 15.805 21.460 -0.485 -3.376 -0.096 HO1 KBG 18 KBG H5 HAD H 0 1 N N N 8.888 13.992 17.556 1.170 -0.009 -1.275 H5 KBG 19 KBG H61 HAE1 H 0 1 N N N 7.887 11.824 17.297 2.561 0.185 1.432 H61 KBG 20 KBG H62 HAE2 H 0 1 N N N 9.647 11.553 17.456 2.952 1.195 0.020 H62 KBG 21 KBG HO6 HOAF H 0 1 N N N 8.461 10.171 18.861 4.295 -0.655 0.191 HO6 KBG 22 # # 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 KBG O4 C4 SING N N 1 KBG O4 HO4 SING N N 2 KBG C4 C3 SING N N 3 KBG C4 C5 SING N N 4 KBG C4 H4 SING N N 5 KBG C3 O3 SING N N 6 KBG C3 C2 SING N N 7 KBG C3 H3 SING N N 8 KBG O3 HO3 SING N N 9 KBG C2 OAG DOUB N N 10 KBG C2 C1 SING N N 11 KBG C1 O1 SING N N 12 KBG C1 O5 SING N N 13 KBG C1 H1 SING N N 14 KBG O1 HO1 SING N N 15 KBG O5 C5 SING N N 16 KBG C5 C6 SING N N 17 KBG C5 H5 SING N N 18 KBG C6 O6 SING N N 19 KBG C6 H61 SING N N 20 KBG C6 H62 SING N N 21 KBG O6 HO6 SING N N 22 # # 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 KBG SMILES ACDLabs 10.04 "O=C1C(O)OC(CO)C(O)C1O" KBG SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O" KBG SMILES CACTVS 3.341 "OC[CH]1O[CH](O)C(=O)[CH](O)[CH]1O" KBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O" KBG SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(=O)C(O1)O)O)O)O" KBG InChI InChI 1.03 "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1" KBG InChIKey InChI 1.03 FYWIDDXZIOQEQU-KAQMDTKVSA-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 KBG "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-arabino-hexopyranos-2-ulose KBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-one" # # 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 KBG "CARBOHYDRATE ISOMER" D PDB ? KBG "CARBOHYDRATE RING" pyranose PDB ? KBG "CARBOHYDRATE ANOMER" beta PDB ? KBG "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 KBG "Create component" 2006-01-09 RCSB KBG "Modify descriptor" 2011-06-04 RCSB KBG "Other modification" 2020-07-03 RCSB KBG "Modify name" 2020-07-17 RCSB KBG "Modify synonyms" 2020-07-17 RCSB KBG "Modify linking type" 2020-07-17 RCSB KBG "Modify atom id" 2020-07-17 RCSB KBG "Modify component atom id" 2020-07-17 RCSB KBG "Modify leaving atom flag" 2020-07-17 RCSB ##