data_Z4Y # _chem_comp.id Z4Y _chem_comp.name 6-thio-alpha-D-mannopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-thio-alpha-D-mannose; 6-thio-D-mannose; 6-thio-mannose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _chem_comp.pdbx_modified_date 2023-08-03 _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 196.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z4Y _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 3BVV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 Z4Y 6-thio-alpha-D-mannose PDB ? 2 Z4Y 6-thio-D-mannose PDB ? 3 Z4Y 6-thio-mannose PDB ? # 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 Z4Y O1 O1 O 0 1 N Y N 29.920 67.596 15.679 -0.444 -1.903 -1.498 O1 Z4Y 1 Z4Y C1 C1 C 0 1 N N S 30.191 68.340 16.871 -0.621 -1.721 -0.091 C1 Z4Y 2 Z4Y O5 O2 O 0 1 N N N 28.959 68.355 17.662 0.507 -1.026 0.444 O5 Z4Y 3 Z4Y C5 C2 C 0 1 N N S 28.527 67.000 18.017 0.734 0.257 -0.142 C5 Z4Y 4 Z4Y C6 C3 C 0 1 N N N 27.027 66.945 18.375 1.976 0.892 0.486 C6 Z4Y 5 Z4Y S6 S1 S 0 1 N N N 26.647 67.441 20.072 3.439 -0.094 0.064 S1 Z4Y 6 Z4Y C4 C4 C 0 1 N N S 29.562 66.414 18.999 -0.481 1.154 0.109 C4 Z4Y 7 Z4Y O4 O3 O 0 1 N N N 29.001 65.215 19.593 -0.280 2.418 -0.526 O4 Z4Y 8 Z4Y C3 C5 C 0 1 N N S 30.893 66.268 18.195 -1.730 0.483 -0.469 C3 Z4Y 9 Z4Y O3 O4 O 0 1 N N N 31.956 65.615 18.922 -2.880 1.278 -0.175 O3 Z4Y 10 Z4Y C2 C6 C 0 1 N N S 31.337 67.662 17.659 -1.890 -0.904 0.162 C2 Z4Y 11 Z4Y O2 O5 O 0 1 N N N 31.779 68.530 18.723 -2.096 -0.766 1.570 O2 Z4Y 12 Z4Y HO1 H1O H 0 1 N Y N 30.701 67.566 15.140 0.343 -2.413 -1.732 HO1 Z4Y 13 Z4Y H1 H11 H 0 1 N N N 30.491 69.369 16.622 -0.712 -2.694 0.393 H1 Z4Y 14 Z4Y H5 H21 H 0 1 N N N 28.627 66.400 17.101 0.887 0.144 -1.216 H5 Z4Y 15 Z4Y H61 H31 H 0 1 N N N 26.485 67.615 17.691 2.099 1.906 0.103 H61 Z4Y 16 Z4Y H62 H32 H 0 1 N N N 26.676 65.912 18.231 1.860 0.924 1.569 H62 Z4Y 17 Z4Y HS6 H1S H 0 1 N Y N 25.354 67.308 20.110 4.438 0.571 0.671 H1S Z4Y 18 Z4Y H4 H41 H 0 1 N N N 29.733 67.158 19.791 -0.609 1.301 1.182 H4 Z4Y 19 Z4Y HO4 H3O H 0 1 N Y N 29.627 64.840 20.202 -1.013 3.038 -0.407 HO4 Z4Y 20 Z4Y H3 H51 H 0 1 N N N 30.659 65.653 17.313 -1.623 0.382 -1.549 H3 Z4Y 21 Z4Y HO3 H4O H 0 1 N Y N 32.730 65.562 18.373 -3.709 0.911 -0.512 HO3 Z4Y 22 Z4Y H2 H61 H 0 1 N N N 32.171 67.498 16.961 -2.745 -1.411 -0.284 H2 Z4Y 23 Z4Y HO2 H5O H 0 1 N Y N 32.482 68.110 19.204 -2.201 -1.607 2.036 HO2 Z4Y 24 # 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 Z4Y O1 C1 SING N N 1 Z4Y C1 O5 SING N N 2 Z4Y C1 C2 SING N N 3 Z4Y O5 C5 SING N N 4 Z4Y C5 C6 SING N N 5 Z4Y C5 C4 SING N N 6 Z4Y C6 S6 SING N N 7 Z4Y C4 O4 SING N N 8 Z4Y C4 C3 SING N N 9 Z4Y C3 O3 SING N N 10 Z4Y C3 C2 SING N N 11 Z4Y C2 O2 SING N N 12 Z4Y C1 H1 SING N N 13 Z4Y C5 H5 SING N N 14 Z4Y C6 H61 SING N N 15 Z4Y C6 H62 SING N N 16 Z4Y S6 HS6 SING N N 17 Z4Y C4 H4 SING N N 18 Z4Y O4 HO4 SING N N 19 Z4Y C3 H3 SING N N 20 Z4Y O3 HO3 SING N N 21 Z4Y C2 H2 SING N N 22 Z4Y O2 HO2 SING N N 23 Z4Y HO1 O1 SING N N 24 # 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 Z4Y SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CS" Z4Y InChI InChI 1.03 "InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5+,6+/m1/s1" Z4Y InChIKey InChI 1.03 OMLRWUJGVBOYQP-PQMKYFCFSA-N Z4Y SMILES_CANONICAL CACTVS 3.370 "O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O" Z4Y SMILES CACTVS 3.370 "O[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O" Z4Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)S" Z4Y SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)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 Z4Y "SYSTEMATIC NAME" ACDLabs 12.01 6-thio-alpha-D-mannopyranose Z4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S,6S)-6-(sulfanylmethyl)oxane-2,3,4,5-tetrol" # 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 Z4Y "CARBOHYDRATE ISOMER" D PDB ? Z4Y "CARBOHYDRATE RING" pyranose PDB ? Z4Y "CARBOHYDRATE ANOMER" alpha PDB ? Z4Y "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 Z4Y "Create component" 2012-12-17 RCSB Z4Y "Initial release" 2018-08-01 RCSB Z4Y "Other modification" 2020-07-03 RCSB Z4Y "Modify synonyms" 2020-07-17 RCSB Z4Y "Modify linking type" 2020-07-17 RCSB Z4Y "Modify atom id" 2020-07-17 RCSB Z4Y "Modify component atom id" 2020-07-17 RCSB Z4Y "Modify leaving atom flag" 2020-07-17 RCSB Z4Y "Other modification" 2023-08-03 RCSB #