data_YYB # _chem_comp.id YYB _chem_comp.name "1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O11 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _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 338.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YYB _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 1SR5 _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 YYB C1 C1 C 0 1 N N N 24.760 -3.000 65.894 0.832 1.028 -0.761 C1 YYB 1 YYB C2 C2 C 0 1 N N S 25.740 -3.042 64.698 1.790 0.045 -0.083 C2 YYB 2 YYB C3 C3 C 0 1 N N S 26.402 -1.679 64.510 1.266 -1.382 -0.275 C3 YYB 3 YYB C3M C3M C 0 1 N N N 28.818 -1.811 63.601 3.196 -2.800 -0.373 C3M YYB 4 YYB C4 C4 C 0 1 N N R 25.323 -0.642 64.303 -0.155 -1.472 0.290 C4 YYB 5 YYB C5 C5 C 0 1 N N R 24.344 -0.646 65.541 -1.038 -0.431 -0.401 C5 YYB 6 YYB C6 C6 C 0 1 N N N 23.253 0.326 65.376 -2.444 -0.474 0.200 C6 YYB 7 YYB O1S2 O1S2 O 0 0 N N N 28.339 -5.133 63.299 4.484 0.360 1.331 O1S2 YYB 8 YYB O1S6 O1S6 O 0 0 N N N 21.623 1.203 62.386 -4.722 1.255 1.286 O1S6 YYB 9 YYB O2 O2 O 0 1 N N N 26.755 -4.114 64.885 3.087 0.160 -0.672 O2 YYB 10 YYB O2S2 O2S2 O 0 0 N N N 25.949 -5.170 62.802 3.237 2.188 0.520 O2S2 YYB 11 YYB O2S6 O2S6 O 0 0 N N N 21.098 1.891 64.629 -5.064 -0.882 0.350 O2S6 YYB 12 YYB O3 O3 O 0 1 N N N 27.350 -1.712 63.367 2.115 -2.300 0.417 O3 YYB 13 YYB O3S2 O3S2 O 0 0 N N N 26.811 -6.561 64.570 5.179 1.246 -0.740 O3S2 YYB 14 YYB O3S6 O3S6 O 0 0 N N N 20.174 -0.166 63.750 -5.475 1.215 -0.947 O3S6 YYB 15 YYB O4 O4 O 0 1 N N N 25.929 0.614 64.108 -0.681 -2.779 0.054 O4 YYB 16 YYB O5 O5 O 0 1 N N N 23.767 -1.951 65.708 -0.477 0.870 -0.211 O5 YYB 17 YYB O6 O6 O 0 1 N N N 22.575 -0.075 64.259 -3.299 0.415 -0.523 O6 YYB 18 YYB S2 S2 S 0 1 N N N 26.908 -5.299 63.875 4.027 1.093 0.078 S2 YYB 19 YYB S6 S6 S 0 1 N N N 21.297 0.761 63.733 -4.730 0.453 -0.007 S6 YYB 20 YYB H11 H11 H 0 1 N N N 24.249 -3.971 65.977 1.177 2.047 -0.591 H11 YYB 21 YYB H12 H12 H 0 1 N N N 25.325 -2.803 66.817 0.803 0.827 -1.832 H12 YYB 22 YYB H1S2 H1S2 H 0 0 N N N 28.288 -4.981 62.363 5.091 0.870 1.885 H1S2 YYB 23 YYB H1S6 H1S6 H 0 0 N N N 21.641 2.152 62.359 -5.592 1.340 1.701 H1S6 YYB 24 YYB H2 H2 H 0 1 N N N 25.157 -3.266 63.793 1.851 0.271 0.981 H2 YYB 25 YYB H3 H3 H 0 1 N N N 26.956 -1.432 65.427 1.252 -1.625 -1.337 H3 YYB 26 YYB H3M1 H3M1 H 0 0 N N N 29.344 -1.821 62.635 3.821 -1.969 -0.702 H3M1 YYB 27 YYB H3M2 H3M2 H 0 0 N N N 29.040 -2.738 64.149 3.793 -3.490 0.223 H3M2 YYB 28 YYB H3M3 H3M3 H 0 0 N N N 29.154 -0.946 64.192 2.799 -3.322 -1.244 H3M3 YYB 29 YYB H4 H4 H 0 1 N N N 24.738 -0.919 63.413 -0.133 -1.277 1.363 H4 YYB 30 YYB H4O H4O H 0 1 N N N 25.258 1.273 63.977 -1.579 -2.908 0.386 H4O YYB 31 YYB H5 H5 H 0 1 N N N 24.930 -0.384 66.434 -1.092 -0.650 -1.468 H5 YYB 32 YYB H61 H61 H 0 1 N N N 23.658 1.339 65.237 -2.836 -1.488 0.135 H61 YYB 33 YYB H62 H62 H 0 1 N N N 22.590 0.313 66.254 -2.402 -0.167 1.245 H62 YYB 34 # # 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 YYB C1 O5 SING N N 1 YYB C1 C2 SING N N 2 YYB C1 H12 SING N N 3 YYB C1 H11 SING N N 4 YYB C2 C3 SING N N 5 YYB C2 O2 SING N N 6 YYB C2 H2 SING N N 7 YYB C3 C4 SING N N 8 YYB C3 O3 SING N N 9 YYB C3 H3 SING N N 10 YYB C3M O3 SING N N 11 YYB C3M H3M1 SING N N 12 YYB C3M H3M3 SING N N 13 YYB C3M H3M2 SING N N 14 YYB C4 H4 SING N N 15 YYB C4 O4 SING N N 16 YYB C4 C5 SING N N 17 YYB C5 C6 SING N N 18 YYB C5 O5 SING N N 19 YYB C5 H5 SING N N 20 YYB C6 H62 SING N N 21 YYB C6 H61 SING N N 22 YYB C6 O6 SING N N 23 YYB O1S2 H1S2 SING N N 24 YYB O1S2 S2 SING N N 25 YYB O1S6 H1S6 SING N N 26 YYB O1S6 S6 SING N N 27 YYB O2 S2 SING N N 28 YYB O2S2 S2 DOUB N N 29 YYB O2S6 S6 DOUB N N 30 YYB O3S2 S2 DOUB N N 31 YYB O3S6 S6 DOUB N N 32 YYB O4 H4O SING N N 33 YYB O6 S6 SING N N 34 # # 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 YYB SMILES ACDLabs 12.01 "O=S(=O)(O)OCC1OCC(OS(=O)(=O)O)C(OC)C1O" YYB InChI InChI 1.03 "InChI=1S/C7H14O11S2/c1-15-7-5(18-20(12,13)14)2-16-4(6(7)8)3-17-19(9,10)11/h4-8H,2-3H2,1H3,(H,9,10,11)(H,12,13,14)/t4-,5+,6-,7-/m1/s1" YYB InChIKey InChI 1.03 DOMPCHKEFBEVFB-XZBKPIIZSA-N YYB SMILES_CANONICAL CACTVS 3.370 "CO[C@H]1[C@H](O)[C@@H](CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O" YYB SMILES CACTVS 3.370 "CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]1O[S](O)(=O)=O" YYB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O" YYB SMILES "OpenEye OEToolkits" 1.7.6 "COC1C(COC(C1O)COS(=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 YYB "SYSTEMATIC NAME" ACDLabs 12.01 "1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol" YYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3S,4S,5R,6R)-4-methoxy-5-oxidanyl-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate" # # 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 YYB "CARBOHYDRATE ISOMER" D PDB ? YYB "CARBOHYDRATE RING" pyranose PDB ? YYB "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 YYB "Create component" 2012-12-18 RCSB YYB "Modify atom id" 2013-02-04 RCSB YYB "Modify linking type" 2020-05-09 RCSB YYB "Initial release" 2020-07-29 RCSB ##