data_MSX # _chem_comp.id MSX _chem_comp.name "methyl 1,6-dithio-alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE; methyl 1,6-dithio-alpha-D-mannoside; methyl 1,6-dithio-D-mannoside; methyl 1,6-dithio-mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-27 _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 226.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MSX _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 4D4B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 MSX "1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE" PDB ? 2 MSX "methyl 1,6-dithio-alpha-D-mannoside" PDB ? 3 MSX "methyl 1,6-dithio-D-mannoside" PDB ? 4 MSX "methyl 1,6-dithio-mannoside" 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 MSX O3 O3 O 0 1 N N N -13.330 -24.917 -30.079 -0.839 1.529 -1.700 O3 MSX 1 MSX C3 C6 C 0 1 N N S -12.553 -25.955 -30.689 -0.317 2.008 -0.459 C3 MSX 2 MSX C4 C C 0 1 N N S -11.686 -26.715 -29.687 -1.275 1.637 0.677 C4 MSX 3 MSX O4 O O 0 1 N N N -10.740 -25.819 -29.093 -0.786 2.173 1.908 O4 MSX 4 MSX C2 C5 C 0 1 N N S -13.478 -26.949 -31.398 1.047 1.364 -0.194 C2 MSX 5 MSX O2 O2 O 0 1 N N N -14.387 -27.543 -30.448 1.927 1.644 -1.284 O2 MSX 6 MSX C1 C3 C 0 1 N N R -12.642 -28.022 -32.076 0.869 -0.150 -0.055 C1 MSX 7 MSX S1 S1 S 0 1 N N N -11.719 -27.338 -33.431 2.468 -0.914 0.330 S1 MSX 8 MSX C4A C4 C 0 1 N N N -11.371 -28.804 -34.375 2.127 -2.687 0.153 C4A MSX 9 MSX O5 O1 O 0 1 N N N -11.828 -28.675 -31.097 -0.057 -0.426 0.998 O5 MSX 10 MSX C5 C1 C 0 1 N N S -10.934 -27.856 -30.336 -1.363 0.112 0.782 C5 MSX 11 MSX C6 C2 C 0 1 N N N -10.296 -28.769 -29.303 -1.940 -0.456 -0.516 C6 MSX 12 MSX S S S 0 1 N N N -11.557 -29.772 -28.455 -2.228 -2.237 -0.322 S MSX 13 MSX HO3 H3 H 0 1 N Y N -13.849 -24.478 -30.743 -0.282 1.729 -2.465 HO3 MSX 14 MSX H3 H6 H 0 1 N N N -11.888 -25.512 -31.446 -0.208 3.092 -0.504 H3 MSX 15 MSX H4 H H 0 1 N N N -12.342 -27.129 -28.907 -2.264 2.046 0.469 H4 MSX 16 MSX H2 H5 H 0 1 N N N -14.048 -26.408 -32.168 1.467 1.768 0.727 H2 MSX 17 MSX HO4 HA H 0 1 N Y N -10.202 -26.293 -28.470 -0.700 3.136 1.911 HO4 MSX 18 MSX H5 H1 H 0 1 N N N -10.147 -27.445 -30.986 -2.010 -0.158 1.617 H5 MSX 19 MSX HO2 H2 H 0 1 N Y N -14.957 -28.158 -30.896 2.811 1.265 -1.182 HO2 MSX 20 MSX H1 HB H 0 1 N N N -13.326 -28.755 -32.528 0.487 -0.558 -0.991 H1 MSX 21 MSX H41C H41C H 0 0 N N N -10.790 -28.535 -35.269 1.344 -2.978 0.854 H41C MSX 22 MSX H42C H42C H 0 0 N N N -10.792 -29.508 -33.759 1.798 -2.894 -0.865 H42C MSX 23 MSX H43C H43C H 0 0 N N N -12.316 -29.276 -34.681 3.033 -3.254 0.365 H43C MSX 24 MSX H61 H21C H 0 1 N N N -9.582 -29.438 -29.806 -2.883 0.041 -0.743 H61 MSX 25 MSX H62 H22C H 0 1 N N N -9.764 -28.156 -28.560 -1.236 -0.289 -1.331 H62 MSX 26 MSX HS HS H 0 1 N N N -10.836 -30.471 -27.630 -2.727 -2.595 -1.518 HS MSX 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 MSX O3 C3 SING N N 1 MSX C3 C4 SING N N 2 MSX C3 C2 SING N N 3 MSX C4 O4 SING N N 4 MSX C4 C5 SING N N 5 MSX C2 O2 SING N N 6 MSX C2 C1 SING N N 7 MSX C1 S1 SING N N 8 MSX C1 O5 SING N N 9 MSX S1 C4A SING N N 10 MSX O5 C5 SING N N 11 MSX C5 C6 SING N N 12 MSX C6 S SING N N 13 MSX O3 HO3 SING N N 14 MSX C3 H3 SING N N 15 MSX C4 H4 SING N N 16 MSX C2 H2 SING N N 17 MSX O4 HO4 SING N N 18 MSX C5 H5 SING N N 19 MSX O2 HO2 SING N N 20 MSX C1 H1 SING N N 21 MSX C4A H41C SING N N 22 MSX C4A H42C SING N N 23 MSX C4A H43C SING N N 24 MSX C6 H61 SING N N 25 MSX C6 H62 SING N N 26 MSX S HS 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 MSX SMILES ACDLabs 12.01 "OC1C(O)C(O)C(OC1SC)CS" MSX InChI InChI 1.03 "InChI=1S/C7H14O4S2/c1-13-7-6(10)5(9)4(8)3(2-12)11-7/h3-10,12H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1" MSX InChIKey InChI 1.03 VSIIBZKFQKUEEH-ULQPCXBYSA-N MSX SMILES_CANONICAL CACTVS 3.385 "CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O" MSX SMILES CACTVS 3.385 "CS[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O" MSX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O" MSX SMILES "OpenEye OEToolkits" 1.7.6 "CSC1C(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 MSX "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 1,6-dithio-alpha-D-mannopyranoside" MSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4S,5S,6S)-2-methylsulfanyl-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 MSX "CARBOHYDRATE ISOMER" D PDB ? MSX "CARBOHYDRATE RING" pyranose PDB ? MSX "CARBOHYDRATE ANOMER" alpha PDB ? MSX "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 MSX "Create component" 2014-10-27 EBI MSX "Initial release" 2015-03-25 RCSB MSX "Other modification" 2020-07-03 RCSB MSX "Modify name" 2020-07-17 RCSB MSX "Modify synonyms" 2020-07-17 RCSB MSX "Modify internal type" 2020-07-17 RCSB MSX "Modify linking type" 2020-07-17 RCSB MSX "Modify atom id" 2020-07-17 RCSB MSX "Modify component atom id" 2020-07-17 RCSB MSX "Modify leaving atom flag" 2020-07-17 RCSB ##