data_WIA # _chem_comp.id WIA _chem_comp.name "methyl 6-thio-beta-D-galactopyranoside" _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 "methyl 6-thio-beta-D-galactoside; methyl 6-thio-D-galactoside; methyl 6-thio-galactoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-28 _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 WIA _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 1USR _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 WIA "methyl 6-thio-beta-D-galactoside" PDB ? 2 WIA "methyl 6-thio-D-galactoside" PDB ? 3 WIA "methyl 6-thio-galactoside" 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 WIA C1 C1 C 0 1 N N R 138.432 48.616 56.338 0.674 -1.167 0.201 C1 WIA 1 WIA CM CM C 0 1 N N N 138.264 47.129 58.248 -0.066 -3.414 -0.184 CM WIA 2 WIA O1 O1 O 0 1 N N N 139.062 48.103 57.531 0.899 -2.403 -0.480 O1 WIA 3 WIA C2 C2 C 0 1 N N R 139.139 49.859 55.719 1.829 -0.205 -0.091 C2 WIA 4 WIA O2 O2 O 0 1 N N N 139.150 50.944 56.668 3.047 -0.755 0.414 O2 WIA 5 WIA C3 C3 C 0 1 N N S 138.353 50.299 54.450 1.551 1.137 0.594 C3 WIA 6 WIA O3 O3 O 0 1 N N N 138.975 51.440 53.825 2.587 2.064 0.266 O3 WIA 7 WIA C4 C4 C 0 1 N N R 138.349 49.117 53.435 0.205 1.678 0.103 C4 WIA 8 WIA O4 O4 O 0 1 N N N 139.711 48.808 53.065 0.273 1.926 -1.303 O4 WIA 9 WIA C5 C5 C 0 1 N N S 137.686 47.865 54.121 -0.887 0.644 0.387 C5 WIA 10 WIA O5 O5 O 0 1 N N N 138.401 47.524 55.358 -0.552 -0.589 -0.252 O5 WIA 11 WIA C6 C6 C 0 1 N N N 137.683 46.649 53.142 -2.225 1.152 -0.154 C6 WIA 12 WIA S6 S6 S 0 1 N N N 136.825 46.626 51.843 -3.544 -0.003 0.312 S6 WIA 13 WIA H1 H1 H 0 1 N N N 137.398 48.906 56.575 0.615 -1.349 1.275 H1 WIA 14 WIA HMC1 HMC1 H 0 0 N N N 138.812 46.790 59.139 -0.051 -3.629 0.885 HMC1 WIA 15 WIA HMC2 HMC2 H 0 0 N N N 137.313 47.589 58.556 -1.058 -3.065 -0.470 HMC2 WIA 16 WIA HMC3 HMC3 H 0 0 N N N 138.060 46.269 57.593 0.175 -4.320 -0.739 HMC3 WIA 17 WIA H2 H2 H 0 1 N N N 140.164 49.584 55.431 1.915 -0.055 -1.167 H2 WIA 18 WIA HO2 HO2 H 0 1 N Y N 139.582 51.697 56.283 3.283 -1.609 0.027 HO2 WIA 19 WIA H3 H3 H 0 1 N N N 137.316 50.531 54.733 1.516 0.995 1.674 H3 WIA 20 WIA HO3 HO3 H 0 1 N Y N 138.478 51.689 53.054 3.470 1.781 0.542 HO3 WIA 21 WIA H4 H4 H 0 1 N N N 137.757 49.399 52.552 -0.027 2.607 0.625 H4 WIA 22 WIA HO4 HO4 H 0 1 N Y N 139.716 48.088 52.446 0.949 2.569 -1.556 HO4 WIA 23 WIA H5 H5 H 0 1 N N N 136.642 48.118 54.359 -0.967 0.486 1.463 H5 WIA 24 WIA H61 H61 H 0 1 N N N 138.726 46.511 52.822 -2.438 2.135 0.266 H61 WIA 25 WIA H62 H62 H 0 1 N N N 137.364 45.779 53.735 -2.173 1.225 -1.240 H62 WIA 26 WIA HS6 HS6 H 0 1 N Y N 137.118 45.461 51.346 -4.642 0.561 -0.221 HS6 WIA 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 WIA C1 O1 SING N N 1 WIA C1 C2 SING N N 2 WIA C1 O5 SING N N 3 WIA C1 H1 SING N N 4 WIA CM O1 SING N N 5 WIA CM HMC1 SING N N 6 WIA CM HMC2 SING N N 7 WIA CM HMC3 SING N N 8 WIA C2 O2 SING N N 9 WIA C2 C3 SING N N 10 WIA C2 H2 SING N N 11 WIA O2 HO2 SING N N 12 WIA C3 O3 SING N N 13 WIA C3 C4 SING N N 14 WIA C3 H3 SING N N 15 WIA O3 HO3 SING N N 16 WIA C4 O4 SING N N 17 WIA C4 C5 SING N N 18 WIA C4 H4 SING N N 19 WIA O4 HO4 SING N N 20 WIA C5 O5 SING N N 21 WIA C5 C6 SING N N 22 WIA C5 H5 SING N N 23 WIA C6 S6 SING N N 24 WIA C6 H61 SING N N 25 WIA C6 H62 SING N N 26 WIA 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 WIA SMILES ACDLabs 12.01 "C1(OC)C(O)C(O)C(O)C(O1)CS" WIA 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" WIA InChIKey InChI 1.03 XDEBRRDIMCXBPG-VOQCIKJUSA-N WIA SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CS)[C@H](O)[C@H](O)[C@H]1O" WIA SMILES CACTVS 3.385 "CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O" WIA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O" WIA 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 WIA "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 6-thio-beta-D-galactopyranoside" WIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{R},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 WIA "CARBOHYDRATE ISOMER" D PDB ? WIA "CARBOHYDRATE RING" pyranose PDB ? WIA "CARBOHYDRATE ANOMER" beta PDB ? WIA "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 WIA "Create component" 2003-11-28 RCSB WIA "Modify descriptor" 2011-06-04 RCSB WIA "Other modification" 2020-06-25 RCSB WIA "Other modification" 2020-07-03 RCSB WIA "Modify synonyms" 2020-07-17 RCSB WIA "Modify component atom id" 2020-07-17 RCSB ##