data_U1Y # _chem_comp.id U1Y _chem_comp.name "methyl 6-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 U1Y _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 6MI1 _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 U1Y S6 S6 S 0 1 N N N 26.293 28.119 36.605 -3.507 -0.208 0.194 S6 U1Y 1 U1Y C1 C1 C 0 1 N N R 25.909 31.477 33.601 0.756 -1.195 0.195 C1 U1Y 2 U1Y O1 O1 O 0 1 N N N 24.688 31.256 32.968 1.032 -2.499 -0.320 O1 U1Y 3 U1Y C7 C7 C 0 1 N N N 24.477 32.433 32.162 0.113 -3.503 0.116 C7 U1Y 4 U1Y O5 O5 O 0 1 N N N 25.601 30.553 34.598 -0.495 -0.735 -0.318 O5 U1Y 5 U1Y C5 C5 C 0 1 N N S 26.501 30.393 35.636 -0.881 0.557 0.158 C5 U1Y 6 U1Y C4 C4 C 0 1 N N S 27.134 31.719 36.102 0.163 1.590 -0.272 C4 U1Y 7 U1Y O4 O4 O 0 1 N N N 28.497 31.613 36.604 -0.190 2.872 0.251 O4 U1Y 8 U1Y C3 C3 C 0 1 N N S 27.407 32.690 35.015 1.534 1.176 0.272 C3 U1Y 9 U1Y O3 O3 O 0 1 N N N 27.868 33.847 35.688 2.528 2.095 -0.185 O3 U1Y 10 U1Y C2 C2 C 0 1 N N R 26.160 32.848 34.231 1.867 -0.232 -0.233 C2 U1Y 11 U1Y O2 O2 O 0 1 N N N 26.441 33.849 33.292 3.111 -0.658 0.327 O2 U1Y 12 U1Y C6 C6 C 0 1 N N N 25.517 29.684 36.579 -2.242 0.932 -0.432 C6 U1Y 13 U1Y H1 H1 H 0 1 N N N 26.768 31.170 32.987 0.710 -1.236 1.283 H1 U1Y 14 U1Y H71 H71 H 0 1 N N N 23.524 32.342 31.621 0.142 -3.574 1.204 H71 U1Y 15 U1Y H72 H72 H 0 1 N N N 24.447 33.321 32.811 -0.895 -3.237 -0.204 H72 U1Y 16 U1Y H73 H73 H 0 1 N N N 25.300 32.535 31.439 0.390 -4.463 -0.318 H73 U1Y 17 U1Y H5 H5 H 0 1 N N N 27.303 29.692 35.362 -0.949 0.538 1.245 H5 U1Y 18 U1Y H4 H4 H 0 1 N N N 26.484 32.180 36.860 0.202 1.639 -1.360 H4 U1Y 19 U1Y HO4 HO4 H 0 1 N Y N 28.519 31.007 37.335 0.430 3.577 0.018 HO4 U1Y 20 U1Y H3 H3 H 0 1 N N N 28.197 32.290 34.362 1.509 1.177 1.362 H3 U1Y 21 U1Y HO3 HO3 H 0 1 N Y N 28.668 33.643 36.158 3.422 1.893 0.122 HO3 U1Y 22 U1Y H2 H2 H 0 1 N N N 25.320 33.122 34.886 1.941 -0.221 -1.320 H2 U1Y 23 U1Y HO2 HO2 H 0 1 N Y N 26.587 34.673 33.741 3.382 -1.545 0.054 HO2 U1Y 24 U1Y H61 H61 H 0 1 N N N 25.485 30.150 37.575 -2.198 0.864 -1.519 H61 U1Y 25 U1Y H62 H62 H 0 1 N N N 24.500 29.638 36.162 -2.496 1.951 -0.141 H62 U1Y 26 U1Y HS6 HS6 H 0 1 N Y N 25.512 27.443 37.394 -4.632 0.234 -0.397 HS6 U1Y 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 U1Y C7 O1 SING N N 1 U1Y O1 C1 SING N N 2 U1Y O2 C2 SING N N 3 U1Y C1 C2 SING N N 4 U1Y C1 O5 SING N N 5 U1Y C2 C3 SING N N 6 U1Y O5 C5 SING N N 7 U1Y C3 O3 SING N N 8 U1Y C3 C4 SING N N 9 U1Y C5 C4 SING N N 10 U1Y C5 C6 SING N N 11 U1Y C4 O4 SING N N 12 U1Y C6 S6 SING N N 13 U1Y C1 H1 SING N N 14 U1Y C7 H71 SING N N 15 U1Y C7 H72 SING N N 16 U1Y C7 H73 SING N N 17 U1Y C5 H5 SING N N 18 U1Y C4 H4 SING N N 19 U1Y O4 HO4 SING N N 20 U1Y C3 H3 SING N N 21 U1Y O3 HO3 SING N N 22 U1Y C2 H2 SING N N 23 U1Y O2 HO2 SING N N 24 U1Y C6 H61 SING N N 25 U1Y C6 H62 SING N N 26 U1Y S6 HS6 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 U1Y SMILES ACDLabs 12.01 "SCC1OC(C(C(C1O)O)O)OC" U1Y InChI InChI 1.03 "InChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1" U1Y InChIKey InChI 1.03 XDEBRRDIMCXBPG-XUUWZHRGSA-N U1Y SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O" U1Y SMILES CACTVS 3.385 "CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O" U1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O" U1Y SMILES "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(C(O1)CS)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 U1Y "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 6-thio-beta-D-glucopyranoside" U1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{S},6~{S})-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol" # # 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 U1Y "CARBOHYDRATE ISOMER" D PDB ? U1Y "CARBOHYDRATE RING" pyranose PDB ? U1Y "CARBOHYDRATE ANOMER" beta PDB ? U1Y "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 U1Y "Create component" 2020-04-08 RCSB U1Y "Modify component atom id" 2020-07-17 RCSB U1Y "Initial release" 2020-07-29 RCSB ##