data_TWD # _chem_comp.id TWD _chem_comp.name "2,3-di-O-sulfo-alpha-L-glucopyranose" _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _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 340.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWD _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 5OCA _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 TWD C6 C6 C 0 1 N N N -58.128 27.116 -51.884 3.157 2.470 0.653 C6 TWD 1 TWD C5 C5 C 0 1 N N S -58.077 28.598 -52.350 1.970 1.776 -0.018 C5 TWD 2 TWD C1 C1 C 0 1 N N R -56.000 29.981 -51.755 -0.380 2.008 -0.435 C1 TWD 3 TWD C2 C2 C 0 1 N N S -56.649 30.227 -50.408 -0.672 0.631 0.166 C2 TWD 4 TWD C3 C3 C 0 1 N N R -58.088 30.577 -50.592 0.547 -0.274 -0.035 C3 TWD 5 TWD C4 C4 C 0 1 N N S -58.834 29.489 -51.353 1.773 0.389 0.600 C4 TWD 6 TWD O6 O6 O 0 1 N N N -58.458 26.195 -52.995 3.414 3.714 -0.001 O6 TWD 7 TWD O5 O5 O 0 1 N N N -56.665 28.945 -52.645 0.789 2.556 0.177 O5 TWD 8 TWD O1 O1 O 0 1 N N N -55.749 31.162 -52.396 -0.165 1.878 -1.842 O1 TWD 9 TWD O2 O2 O 0 1 N N N -55.885 31.279 -49.719 -1.807 0.056 -0.485 O2 TWD 10 TWD O16 O16 O 0 1 N N N -54.704 30.387 -47.412 -3.516 1.745 -0.005 O16 TWD 11 TWD O17 O17 O 0 1 N N N -53.362 32.133 -49.004 -4.096 -0.501 -0.423 O17 TWD 12 TWD O18 O18 O 0 1 N N N -53.706 29.601 -49.841 -2.843 0.184 1.628 O18 TWD 13 TWD O3 O3 O 0 1 N N N -58.763 30.640 -49.305 0.311 -1.539 0.587 O3 TWD 14 TWD O22 O22 O 0 1 N N N -57.492 32.184 -47.504 0.749 -2.452 -1.541 O22 TWD 15 TWD O23 O23 O 0 1 N N N -60.180 32.058 -47.449 2.421 -2.688 0.104 O23 TWD 16 TWD O24 O24 O 0 1 N N N -58.960 33.361 -49.494 0.428 -3.891 0.477 O24 TWD 17 TWD O4 O4 O 0 1 N N N -60.025 30.031 -51.946 2.930 -0.412 0.355 O4 TWD 18 TWD S15 S15 S 0 1 N N N -54.420 30.856 -49.008 -3.124 0.295 0.239 S15 TWD 19 TWD S21 S21 S 0 1 N N N -58.853 32.073 -48.452 0.921 -2.718 -0.156 S21 TWD 20 TWD H61 H61 H 0 1 N N N -58.894 27.016 -51.101 2.925 2.652 1.702 H61 TWD 21 TWD H62 H62 H 0 1 N N N -57.146 26.839 -51.473 4.038 1.832 0.582 H62 TWD 22 TWD H5 H5 H 0 1 N N N -58.631 28.646 -53.299 2.166 1.673 -1.086 H5 TWD 23 TWD H1 H1 H 0 1 N N N -55.018 29.548 -51.514 -1.228 2.670 -0.257 H1 TWD 24 TWD HO6 HO6 H 0 1 N N N -56.586 29.299 -49.820 -0.878 0.735 1.231 HO6 TWD 25 TWD H3 H3 H 0 1 N N N -58.180 31.534 -51.127 0.721 -0.420 -1.102 H3 TWD 26 TWD H4 H4 H 0 1 N N N -59.183 28.795 -50.574 1.617 0.488 1.674 H4 TWD 27 TWD HO1 HO1 H 0 1 N N N -55.335 31.768 -51.793 0.026 2.713 -2.290 HO1 TWD 28 TWD HO4 HO4 H 0 1 N N N -60.475 30.577 -51.312 3.746 -0.049 0.726 HO4 TWD 29 TWD H18 H18 H 0 1 N N N -54.205 30.943 -46.825 -4.347 2.004 0.416 H18 TWD 30 TWD H19 H19 H 0 1 N N N -59.895 32.115 -46.545 2.909 -3.403 -0.328 H19 TWD 31 TWD H6 H6 H 0 1 N Y N -58.480 25.302 -52.671 4.156 4.209 0.373 H6 TWD 32 # # 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 TWD O6 C6 SING N N 1 TWD O5 C5 SING N N 2 TWD O5 C1 SING N N 3 TWD O1 C1 SING N N 4 TWD C5 C6 SING N N 5 TWD C5 C4 SING N N 6 TWD O4 C4 SING N N 7 TWD C1 C2 SING N N 8 TWD C4 C3 SING N N 9 TWD C3 C2 SING N N 10 TWD C3 O3 SING N N 11 TWD C2 O2 SING N N 12 TWD O18 S15 DOUB N N 13 TWD O2 S15 SING N N 14 TWD O24 S21 DOUB N N 15 TWD O3 S21 SING N N 16 TWD S15 O17 DOUB N N 17 TWD S15 O16 SING N N 18 TWD S21 O22 DOUB N N 19 TWD S21 O23 SING N N 20 TWD C6 H61 SING N N 21 TWD C6 H62 SING N N 22 TWD C5 H5 SING N N 23 TWD C1 H1 SING N N 24 TWD C2 HO6 SING N N 25 TWD C3 H3 SING N N 26 TWD C4 H4 SING N N 27 TWD O1 HO1 SING N N 28 TWD O4 HO4 SING N N 29 TWD O16 H18 SING N N 30 TWD O23 H19 SING N N 31 TWD O6 H6 SING N N 32 # # 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 TWD SMILES ACDLabs 12.01 "C(C1C(C(C(C(O1)O)OS(O)(=O)=O)OS(=O)(O)=O)O)O" TWD InChI InChI 1.03 "InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m0/s1" TWD InChIKey InChI 1.03 ORUZACWROKWTRH-MDMQIMBFSA-N TWD SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O" TWD SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O" TWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O" TWD SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=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 TWD "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-di-O-sulfo-alpha-L-glucopyranose" TWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)-5-sulfooxy-oxan-4-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 TWD "CARBOHYDRATE ISOMER" L PDB ? TWD "CARBOHYDRATE RING" pyranose PDB ? TWD "CARBOHYDRATE ANOMER" alpha PDB ? TWD "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 TWD "Create component" 2020-04-01 RCSB TWD "Initial release" 2020-07-29 RCSB ##