data_OTU # _chem_comp.id OTU _chem_comp.name 3-O-alpha-D-glucopyranosyl-D-fructose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H22 O11" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "3-O-alpha-D-glucosyl-D-fructose; 3-O-D-glucosyl-D-fructose; 3-O-glucosyl-D-fructose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-01 _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 342.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OTU _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 3UEQ _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 OTU 3-O-alpha-D-glucosyl-D-fructose PDB ? 2 OTU 3-O-D-glucosyl-D-fructose PDB ? 3 OTU 3-O-glucosyl-D-fructose 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 OTU C1 C1 C 0 1 N N R 67.879 25.222 15.620 0.351 0.931 0.854 C1 OTU 1 OTU O1 O1 O 0 1 N N N 67.031 24.169 15.071 -0.255 0.229 -0.234 O1 OTU 2 OTU C2 C2 C 0 1 N N R 68.077 24.842 17.149 0.901 2.269 0.355 C2 OTU 3 OTU O2 O2 O 0 1 N N N 68.659 23.573 17.294 -0.155 3.030 -0.234 O2 OTU 4 OTU C3 C3 C 0 1 N N S 66.702 24.807 17.854 1.988 2.007 -0.692 C3 OTU 5 OTU O3 O3 O 0 1 N N N 66.801 24.389 19.249 2.559 3.249 -1.110 O3 OTU 6 OTU C4 C4 C 0 1 N N S 66.098 26.230 17.711 3.077 1.126 -0.072 C4 OTU 7 OTU O4 O4 O 0 1 N N N 64.796 26.130 17.916 4.060 0.815 -1.061 O4 OTU 8 OTU C5 C5 C 0 1 N N R 66.086 26.761 16.278 2.442 -0.169 0.444 C5 OTU 9 OTU O5 O5 O 0 1 N N N 67.364 26.601 15.753 1.419 0.148 1.390 O5 OTU 10 OTU C6 C6 C 0 1 N N N 66.037 28.357 16.260 3.513 -1.028 1.118 C6 OTU 11 OTU O6 O6 O 0 1 N N N 67.297 28.960 16.647 2.947 -2.285 1.495 O6 OTU 12 OTU OAA OAA O 0 1 N N N 64.193 23.779 14.432 0.247 -2.037 -1.474 OAA OTU 13 OTU OAB OAB O 0 1 N N N 63.851 22.010 12.090 -0.162 -4.508 -0.761 OAB OTU 14 OTU OAC OAC O 0 1 N N N 67.664 22.676 9.651 -4.917 2.073 0.349 OAC OTU 15 OTU OAE OAE O 0 1 N N N 66.723 21.893 12.758 -2.914 0.562 1.751 OAE OTU 16 OTU OAG OAG O 0 1 N N N 68.216 25.171 12.523 -2.567 -0.681 -1.678 OAG OTU 17 OTU CAJ CAJ C 0 1 N N N 64.569 23.301 12.104 -0.800 -3.509 0.038 CAJ OTU 18 OTU CAK CAK C 0 1 N N N 68.202 22.710 10.960 -4.463 0.792 -0.090 CAK OTU 19 OTU CAO CAO C 0 1 N N N 64.994 23.837 13.489 -0.465 -2.144 -0.504 CAO OTU 20 OTU CAP CAP C 0 1 N N R 67.098 23.032 11.967 -3.003 0.599 0.325 CAP OTU 21 OTU CAS CAS C 0 1 N N R 67.549 24.021 13.004 -2.478 -0.718 -0.252 CAS OTU 22 OTU CAW CAW C 0 1 N N S 66.357 24.496 13.787 -1.019 -0.911 0.163 CAW OTU 23 OTU H1 H1 H 0 1 N N N 68.721 25.251 14.912 -0.393 1.110 1.630 H1 OTU 24 OTU H2 H2 H 0 1 N N N 68.738 25.600 17.594 1.326 2.823 1.192 H2 OTU 25 OTU HO2 HO2 H 0 1 N Y N 68.764 23.376 18.217 -0.882 3.230 0.373 HO2 OTU 26 OTU H3 H3 H 0 1 N N N 66.049 24.056 17.386 1.551 1.499 -1.551 H3 OTU 27 OTU HO3 HO3 H 0 1 N Y N 65.935 24.382 19.640 1.923 3.860 -1.506 HO3 OTU 28 OTU H4 H4 H 0 1 N N N 66.690 26.863 18.388 3.548 1.656 0.756 H4 OTU 29 OTU HO4 HO4 H 0 1 N Y N 64.395 26.988 17.835 4.500 1.590 -1.435 HO4 OTU 30 OTU H5 H5 H 0 1 N N N 65.251 26.260 15.766 2.008 -0.718 -0.391 H5 OTU 31 OTU H61 H6 H 0 1 N N N 65.794 28.686 15.239 4.336 -1.195 0.423 H61 OTU 32 OTU H62 H6A H 0 1 N N N 65.262 28.689 16.966 3.885 -0.516 2.006 H62 OTU 33 OTU HO6 HO6 H 0 1 N Y N 67.217 29.906 16.621 3.571 -2.883 1.930 HO6 OTU 34 OTU HOAC HOAC H 0 0 N N N 68.354 22.476 9.030 -5.837 2.265 0.120 HOAC OTU 35 OTU HOAE HOAE H 0 0 N N N 66.037 22.141 13.366 -3.424 -0.151 2.159 HOAE OTU 36 OTU HOAG HOAG H 0 0 N N N 68.457 25.727 13.255 -2.057 0.032 -2.086 HOAG OTU 37 OTU HAK HAK H 0 1 N N N 68.639 21.730 11.200 -5.076 0.014 0.363 HAK OTU 38 OTU HAKA HAKA H 0 0 N N N 68.981 23.485 11.014 -4.542 0.731 -1.176 HAKA OTU 39 OTU HAP HAP H 0 1 N N N 66.276 23.405 11.338 -2.404 1.426 -0.055 HAP OTU 40 OTU HAS HAS H 0 1 N N N 68.283 23.465 13.606 -3.077 -1.545 0.128 HAS OTU 41 OTU HAW HAW H 0 1 N N N 65.973 25.515 13.629 -0.961 -1.028 1.246 HAW OTU 42 OTU H20 H20 H 0 1 N N N 63.509 21.828 12.958 -0.334 -5.414 -0.469 H20 OTU 43 OTU HAJ HAJ H 0 1 N N N 65.486 23.170 11.510 -1.880 -3.657 0.009 HAJ OTU 44 OTU H22 H22 H 0 1 N N N 63.900 24.050 11.656 -0.450 -3.588 1.067 H22 OTU 45 # # 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 OTU C1 O5 SING N N 1 OTU C1 C2 SING N N 2 OTU C1 H1 SING N N 3 OTU O1 C1 SING N N 4 OTU C2 O2 SING N N 5 OTU C2 C3 SING N N 6 OTU C2 H2 SING N N 7 OTU O2 HO2 SING N N 8 OTU C3 O3 SING N N 9 OTU C3 H3 SING N N 10 OTU O3 HO3 SING N N 11 OTU C4 C3 SING N N 12 OTU C4 O4 SING N N 13 OTU C4 H4 SING N N 14 OTU O4 HO4 SING N N 15 OTU C5 C4 SING N N 16 OTU C5 H5 SING N N 17 OTU O5 C5 SING N N 18 OTU C6 C5 SING N N 19 OTU C6 O6 SING N N 20 OTU C6 H61 SING N N 21 OTU C6 H62 SING N N 22 OTU O6 HO6 SING N N 23 OTU OAB CAJ SING N N 24 OTU OAC CAK SING N N 25 OTU OAC HOAC SING N N 26 OTU OAE HOAE SING N N 27 OTU OAG CAS SING N N 28 OTU OAG HOAG SING N N 29 OTU CAJ CAO SING N N 30 OTU CAK CAP SING N N 31 OTU CAK HAK SING N N 32 OTU CAK HAKA SING N N 33 OTU CAO OAA DOUB N N 34 OTU CAO CAW SING N N 35 OTU CAP OAE SING N N 36 OTU CAP CAS SING N N 37 OTU CAP HAP SING N N 38 OTU CAS CAW SING N N 39 OTU CAS HAS SING N N 40 OTU CAW O1 SING N N 41 OTU CAW HAW SING N N 42 OTU OAB H20 SING N N 43 OTU CAJ HAJ SING N N 44 OTU CAJ H22 SING N N 45 # # 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 OTU SMILES ACDLabs 12.01 "O=C(C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)CO)CO" OTU InChI InChI 1.03 "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1" OTU InChIKey InChI 1.03 RULSWEULPANCDV-PIXUTMIVSA-N OTU SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO" OTU SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(=O)CO" OTU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O" OTU SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)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 OTU "SYSTEMATIC NAME" ACDLabs 12.01 3-O-alpha-D-glucopyranosyl-D-fructose OTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 ;(3S,4R,5R)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4,5,6-tetrakis(oxidanyl)hexan-2-on e ; # _pdbx_chem_comp_related.comp_id OTU _pdbx_chem_comp_related.related_comp_id GLC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 OTU C1 GLC C1 "Carbohydrate core" 2 OTU C2 GLC C2 "Carbohydrate core" 3 OTU C3 GLC C3 "Carbohydrate core" 4 OTU C4 GLC C4 "Carbohydrate core" 5 OTU C5 GLC C5 "Carbohydrate core" 6 OTU C6 GLC C6 "Carbohydrate core" 7 OTU O1 GLC O1 "Carbohydrate core" 8 OTU O2 GLC O2 "Carbohydrate core" 9 OTU O3 GLC O3 "Carbohydrate core" 10 OTU O4 GLC O4 "Carbohydrate core" 11 OTU O5 GLC O5 "Carbohydrate core" 12 OTU O6 GLC O6 "Carbohydrate core" 13 OTU H1 GLC H1 "Carbohydrate core" 14 OTU H2 GLC H2 "Carbohydrate core" 15 OTU H3 GLC H3 "Carbohydrate core" 16 OTU H4 GLC H4 "Carbohydrate core" 17 OTU H5 GLC H5 "Carbohydrate core" 18 OTU H61 GLC H61 "Carbohydrate core" 19 OTU H62 GLC H62 "Carbohydrate core" 20 OTU HO2 GLC HO2 "Carbohydrate core" 21 OTU HO3 GLC HO3 "Carbohydrate core" 22 OTU HO4 GLC HO4 "Carbohydrate core" 23 OTU HO6 GLC HO6 "Carbohydrate core" # # 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 OTU "CARBOHYDRATE ISOMER" D PDB ? OTU "CARBOHYDRATE RING" pyranose PDB ? OTU "CARBOHYDRATE ANOMER" alpha PDB ? OTU "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 OTU "Create component" 2011-11-01 RCSB OTU "Modify formula" 2011-11-10 RCSB OTU "Other modification" 2020-07-03 RCSB OTU "Modify parent residue" 2020-07-17 RCSB OTU "Modify synonyms" 2020-07-17 RCSB OTU "Modify internal type" 2020-07-17 RCSB OTU "Modify linking type" 2020-07-17 RCSB OTU "Modify atom id" 2020-07-17 RCSB OTU "Modify component atom id" 2020-07-17 RCSB OTU "Modify leaving atom flag" 2020-07-17 RCSB ##