data_U2A # _chem_comp.id U2A _chem_comp.name "methyl 2-thio-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-08 _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 210.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U2A _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 6MD6 _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 U2A S2 S2 S 0 1 N N N 27.478 33.551 35.264 -2.968 0.281 -0.266 S2 U2A 1 U2A C2 C2 C 0 1 N N R 28.448 33.563 33.762 -1.258 0.244 0.339 C2 U2A 2 U2A C1 C1 C 0 1 N N R 28.416 34.918 32.975 -0.567 -1.028 -0.157 C1 U2A 3 U2A O1 O1 O 0 1 N N N 27.141 35.309 32.432 -1.235 -2.173 0.379 O1 U2A 4 U2A C7 C7 C 0 1 N N N 27.078 36.594 31.795 -0.737 -3.419 -0.113 C7 U2A 5 U2A O5 O5 O 0 1 N N N 29.435 34.932 31.927 0.796 -1.027 0.272 O5 U2A 6 U2A C3 C3 C 0 1 N N S 29.920 33.299 34.175 -0.502 1.466 -0.190 C3 U2A 7 U2A O3 O3 O 0 1 N N N 30.098 32.084 34.943 -1.096 2.658 0.328 O3 U2A 8 U2A C4 C4 C 0 1 N N S 30.938 33.383 33.012 0.959 1.384 0.262 C4 U2A 9 U2A O4 O4 O 0 1 N N N 32.275 33.087 33.464 1.692 2.481 -0.287 O4 U2A 10 U2A C5 C5 C 0 1 N N R 30.835 34.767 32.326 1.565 0.067 -0.231 C5 U2A 11 U2A C6 C6 C 0 1 N N N 31.885 34.937 31.165 3.006 -0.050 0.268 C6 U2A 12 U2A O6 O6 O 0 1 N N N 31.437 35.876 30.174 3.608 -1.222 -0.286 O6 U2A 13 U2A H2 H2 H 0 1 N N N 28.079 32.747 33.123 -1.257 0.259 1.429 H2 U2A 14 U2A H1 H1 H 0 1 N N N 28.703 35.689 33.705 -0.605 -1.062 -1.245 H1 U2A 15 U2A H14 H14 H 0 1 N N N 26.057 36.771 31.426 -0.856 -3.455 -1.196 H14 U2A 16 U2A H15 H15 H 0 1 N N N 27.346 37.376 32.520 0.318 -3.514 0.140 H15 U2A 17 U2A H16 H16 H 0 1 N N N 27.783 36.620 30.951 -1.296 -4.238 0.341 H16 U2A 18 U2A H3 H3 H 0 1 N N N 30.183 34.129 34.848 -0.547 1.480 -1.279 H3 U2A 19 U2A HO3 HO3 H 0 1 N Y N 29.462 32.059 35.648 -2.025 2.772 0.086 HO3 U2A 20 U2A H4 H4 H 0 1 N N N 30.645 32.628 32.268 1.006 1.423 1.351 H4 U2A 21 U2A HO4 HO4 H 0 1 N Y N 32.288 32.231 33.876 1.359 3.349 -0.019 HO4 U2A 22 U2A H5 H5 H 0 1 N N N 31.070 35.527 33.086 1.554 0.048 -1.321 H5 U2A 23 U2A H61 H61 H 0 1 N N N 32.045 33.961 30.684 3.571 0.830 -0.042 H61 U2A 24 U2A H62 H62 H 0 1 N N N 32.833 35.295 31.592 3.010 -0.120 1.356 H62 U2A 25 U2A HO6 HO6 H 0 1 N Y N 32.093 35.953 29.491 4.525 -1.360 -0.012 HO6 U2A 26 U2A HS2 HS2 H 0 1 N Y N 27.676 32.344 35.704 -3.502 -0.832 0.269 HS2 U2A 27 # # 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 U2A O6 C6 SING N N 1 U2A C6 C5 SING N N 2 U2A C7 O1 SING N N 3 U2A O5 C5 SING N N 4 U2A O5 C1 SING N N 5 U2A C5 C4 SING N N 6 U2A O1 C1 SING N N 7 U2A C1 C2 SING N N 8 U2A C4 O4 SING N N 9 U2A C4 C3 SING N N 10 U2A C2 C3 SING N N 11 U2A C2 S2 SING N N 12 U2A C3 O3 SING N N 13 U2A C2 H2 SING N N 14 U2A C1 H1 SING N N 15 U2A C7 H14 SING N N 16 U2A C7 H15 SING N N 17 U2A C7 H16 SING N N 18 U2A C3 H3 SING N N 19 U2A O3 HO3 SING N N 20 U2A C4 H4 SING N N 21 U2A O4 HO4 SING N N 22 U2A C5 H5 SING N N 23 U2A C6 H61 SING N N 24 U2A C6 H62 SING N N 25 U2A O6 HO6 SING N N 26 U2A S2 HS2 SING N N 27 # # 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 U2A SMILES ACDLabs 12.01 "SC1C(O)C(O)C(OC1OC)CO" U2A InChI InChI 1.03 "InChI=1S/C7H14O5S/c1-11-7-6(13)5(10)4(9)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1" U2A InChIKey InChI 1.03 VHSKYAXEXJLKPC-XUUWZHRGSA-N U2A SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S" U2A SMILES CACTVS 3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S" U2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S" U2A SMILES "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(C(O1)CO)O)O)S" # # 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 U2A "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-thio-beta-D-glucopyranoside" U2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-5-sulfanyl-oxane-3,4-diol" # # 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 U2A "CARBOHYDRATE ISOMER" D PDB ? U2A "CARBOHYDRATE RING" pyranose PDB ? U2A "CARBOHYDRATE ANOMER" beta PDB ? U2A "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 U2A "Create component" 2020-04-08 RCSB U2A "Initial release" 2020-07-29 RCSB ##