data_YYJ # _chem_comp.id YYJ _chem_comp.name "1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O18 S4" _chem_comp.mon_nstd_parent_comp_id FRU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _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 500.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YYJ _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 1AFC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 YYJ C1 C1 C 0 1 N N N 27.673 15.512 8.914 -1.559 1.608 0.329 C1 YYJ 1 YYJ C2 C2 C 0 1 N N R 26.705 16.020 7.811 -0.934 0.619 -0.657 C2 YYJ 2 YYJ C3 C3 C 0 1 N N S 25.560 15.045 7.686 -1.082 -0.818 -0.122 C3 YYJ 3 YYJ C4 C4 C 0 1 N N R 25.425 14.695 6.238 0.375 -1.301 0.078 C4 YYJ 4 YYJ C5 C5 C 0 1 N N R 26.516 15.394 5.487 1.151 0.038 0.166 C5 YYJ 5 YYJ C6 C6 C 0 1 N N N 25.910 16.542 4.651 2.614 -0.161 -0.235 C6 YYJ 6 YYJ O1 O1 O 0 1 N N N 27.021 15.357 10.221 -1.417 2.938 -0.175 O1 YYJ 7 YYJ O1S1 O1S1 O 0 0 N N N 26.736 17.675 10.546 -1.056 4.180 1.906 O1S1 YYJ 8 YYJ O1S3 O1S3 O 0 0 N N N 23.699 14.554 9.690 -3.903 -0.476 -1.255 O1S3 YYJ 9 YYJ O1S4 O1S4 O 0 0 N N N 23.916 12.968 7.974 1.753 -3.983 0.462 O1S4 YYJ 10 YYJ O1S6 O1S6 O 0 0 N N N 22.647 16.309 3.067 4.894 0.989 -1.921 O1S6 YYJ 11 YYJ O2 O2 O 0 1 N Y N 26.260 17.366 8.096 -1.573 0.733 -1.930 O2 YYJ 12 YYJ O2S1 O2S1 O 0 0 N N N 26.171 16.256 12.304 -1.961 5.225 -0.004 O2S1 YYJ 13 YYJ O2S3 O2S3 O 0 0 N N N 22.635 16.581 9.132 -3.713 -2.776 -1.735 O2S3 YYJ 14 YYJ O2S4 O2S4 O 0 0 N N N 23.901 11.403 6.163 -0.574 -3.795 0.135 O2S4 YYJ 15 YYJ O2S6 O2S6 O 0 0 N N N 23.500 14.253 3.684 5.254 -0.308 0.015 O2S6 YYJ 16 YYJ O3 O3 O 0 1 N N N 24.351 15.731 7.837 -1.754 -1.641 -1.079 O3 YYJ 17 YYJ O3S1 O3S1 O 0 0 N N N 28.475 16.538 11.656 -3.209 3.468 1.263 O3S1 YYJ 18 YYJ O3S3 O3S3 O 0 0 N N N 24.828 16.672 9.894 -3.415 -1.876 0.578 O3S3 YYJ 19 YYJ O3S4 O3S4 O 0 0 N N N 23.009 13.605 5.931 0.424 -4.122 2.404 O3S4 YYJ 20 YYJ O3S6 O3S6 O 0 0 N N N 23.205 15.997 5.298 5.401 2.187 0.045 O3S6 YYJ 21 YYJ O4 O4 O 0 1 N N N 25.344 13.283 6.085 0.503 -2.045 1.291 O4 YYJ 22 YYJ O5 O5 O 0 1 N N N 27.366 15.959 6.517 0.473 0.883 -0.788 O5 YYJ 23 YYJ O6 O6 O 0 1 N N N 24.946 16.114 3.639 3.333 1.058 -0.033 O6 YYJ 24 YYJ S1 S1 S 0 1 N N N 27.104 16.443 11.199 -2.007 4.009 0.730 S1 YYJ 25 YYJ S3 S3 S 0 1 N N N 23.890 15.875 9.140 -3.249 -1.783 -0.830 S3 YYJ 26 YYJ S4 S4 S 0 1 N N N 24.053 12.804 6.533 0.441 -3.554 1.101 S4 YYJ 27 YYJ S6 S6 S 0 1 N N N 23.585 15.677 3.946 4.807 0.976 -0.401 S6 YYJ 28 YYJ H11 H11 H 0 1 N N N 28.076 14.536 8.605 -2.618 1.378 0.453 H11 YYJ 29 YYJ H12 H12 H 0 1 N N N 28.497 16.233 9.017 -1.056 1.529 1.292 H12 YYJ 30 YYJ H1S1 H1S1 H 0 0 N N N 25.888 17.572 10.130 -1.339 4.845 2.548 H1S1 YYJ 31 YYJ H1S3 H1S3 H 0 0 N N N 22.786 14.438 9.927 -4.863 -0.460 -1.137 H1S3 YYJ 32 YYJ H1S4 H1S4 H 0 0 N N N 23.188 13.550 8.159 1.819 -4.933 0.296 H1S4 YYJ 33 YYJ H1S6 H1S6 H 0 0 N N N 22.211 15.649 2.541 5.796 0.939 -2.264 H1S6 YYJ 34 YYJ HO2 HO2 H 0 1 N Y N 25.644 17.350 8.819 -1.512 1.614 -2.324 HO2 YYJ 35 YYJ H3 H3 H 0 1 N N N 25.675 14.164 8.334 -1.618 -0.819 0.827 H3 YYJ 36 YYJ H4 H4 H 0 1 N N N 24.473 15.125 5.893 0.711 -1.890 -0.775 H4 YYJ 37 YYJ H5 H5 H 0 1 N N N 27.065 14.694 4.840 1.083 0.456 1.170 H5 YYJ 38 YYJ H61 H61 H 0 1 N N N 25.402 17.235 5.337 3.055 -0.948 0.377 H61 YYJ 39 YYJ H62 H62 H 0 1 N N N 26.732 17.067 4.142 2.668 -0.444 -1.286 H62 YYJ 40 # # 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 YYJ C1 C2 SING N N 1 YYJ C1 O1 SING N N 2 YYJ C1 H11 SING N N 3 YYJ C1 H12 SING N N 4 YYJ C2 C3 SING N N 5 YYJ C2 O2 SING N N 6 YYJ C2 O5 SING N N 7 YYJ C3 C4 SING N N 8 YYJ C3 O3 SING N N 9 YYJ C3 H3 SING N N 10 YYJ C4 C5 SING N N 11 YYJ C4 O4 SING N N 12 YYJ C4 H4 SING N N 13 YYJ C5 C6 SING N N 14 YYJ C5 O5 SING N N 15 YYJ C5 H5 SING N N 16 YYJ C6 O6 SING N N 17 YYJ C6 H61 SING N N 18 YYJ C6 H62 SING N N 19 YYJ O1 S1 SING N N 20 YYJ O1S1 S1 SING N N 21 YYJ O1S1 H1S1 SING N N 22 YYJ O1S3 H1S3 SING N N 23 YYJ O1S3 S3 SING N N 24 YYJ O1S4 S4 SING N N 25 YYJ O1S4 H1S4 SING N N 26 YYJ O1S6 H1S6 SING N N 27 YYJ O1S6 S6 SING N N 28 YYJ O2 HO2 SING N N 29 YYJ O2S1 S1 DOUB N N 30 YYJ O2S3 S3 DOUB N N 31 YYJ O2S4 S4 DOUB N N 32 YYJ O2S6 S6 DOUB N N 33 YYJ O3 S3 SING N N 34 YYJ O3S1 S1 DOUB N N 35 YYJ O3S3 S3 DOUB N N 36 YYJ O3S4 S4 DOUB N N 37 YYJ O3S6 S6 DOUB N N 38 YYJ O4 S4 SING N N 39 YYJ O6 S6 SING N N 40 # # 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 YYJ SMILES ACDLabs 12.01 "O=S(=O)(O)OCC1OC(O)(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O" YYJ InChI InChI 1.03 "InChI=1S/C6H12O18S4/c7-6(2-21-26(11,12)13)5(24-28(17,18)19)4(23-27(14,15)16)3(22-6)1-20-25(8,9)10/h3-5,7H,1-2H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t3-,4-,5+,6-/m1/s1" YYJ InChIKey InChI 1.03 UCVVRDOLNRDLDM-ARQDHWQXSA-N YYJ SMILES_CANONICAL CACTVS 3.370 "O[C@]1(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O" YYJ SMILES CACTVS 3.370 "O[C]1(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O" YYJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@](O1)(COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O" YYJ SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)(COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=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 YYJ "SYSTEMATIC NAME" ACDLabs 12.01 "1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose" YYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-2-oxidanyl-3,4-disulfooxy-5-(sulfooxymethyl)oxolan-2-yl]methyl hydrogen sulfate" # _pdbx_chem_comp_related.comp_id YYJ _pdbx_chem_comp_related.related_comp_id FRU _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 YYJ C1 FRU C1 "Carbohydrate core" 2 YYJ C2 FRU C2 "Carbohydrate core" 3 YYJ C3 FRU C3 "Carbohydrate core" 4 YYJ C4 FRU C4 "Carbohydrate core" 5 YYJ C5 FRU C5 "Carbohydrate core" 6 YYJ C6 FRU C6 "Carbohydrate core" 7 YYJ O1 FRU O1 "Carbohydrate core" 8 YYJ O2 FRU O2 "Carbohydrate core" 9 YYJ O3 FRU O3 "Carbohydrate core" 10 YYJ O4 FRU O4 "Carbohydrate core" 11 YYJ O5 FRU O5 "Carbohydrate core" 12 YYJ O6 FRU O6 "Carbohydrate core" 13 YYJ H11 FRU H11 "Carbohydrate core" 14 YYJ H12 FRU H12 "Carbohydrate core" 15 YYJ H3 FRU H3 "Carbohydrate core" 16 YYJ H4 FRU H4 "Carbohydrate core" 17 YYJ H5 FRU H5 "Carbohydrate core" 18 YYJ H61 FRU H61 "Carbohydrate core" 19 YYJ H62 FRU H62 "Carbohydrate core" 20 YYJ HO2 FRU HO2 "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 YYJ "CARBOHYDRATE ISOMER" D PDB ? YYJ "CARBOHYDRATE RING" furanose PDB ? YYJ "CARBOHYDRATE ANOMER" beta PDB ? YYJ "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 YYJ "Create component" 2012-12-17 RCSB YYJ "Modify atom id" 2013-02-12 RCSB YYJ "Modify parent residue" 2020-05-09 RCSB YYJ "Modify component atom id" 2020-07-17 RCSB YYJ "Initial release" 2020-07-29 RCSB ##