data_MA1 # _chem_comp.id MA1 _chem_comp.name "1,4-dithio-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,4-dithio-alpha-D-glucose; 1,4-dithio-D-glucose; 1,4-dithio-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 212.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MA1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JFH _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 MA1 "1,4-dithio-alpha-D-glucose" PDB ? 2 MA1 "1,4-dithio-D-glucose" PDB ? 3 MA1 "1,4-dithio-glucose" 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 MA1 C1 C1 C 0 1 N N R 17.921 24.770 18.732 1.352 -0.517 -1.031 C1 MA1 1 MA1 C2 C2 C 0 1 N N R 19.117 25.194 17.864 0.003 -0.773 -1.706 C2 MA1 2 MA1 C3 C3 C 0 1 N N R 20.445 24.908 18.569 -1.085 0.002 -0.956 C3 MA1 3 MA1 C4 C4 C 0 1 N N S 20.457 25.527 19.964 -1.017 -0.372 0.528 C4 MA1 4 MA1 C5 C5 C 0 1 N N R 19.220 25.063 20.734 0.408 -0.145 1.034 C5 MA1 5 MA1 C6 C6 C 0 1 N N N 19.131 25.696 22.116 0.478 -0.482 2.525 C6 MA1 6 MA1 S1 S1 S 0 1 N Y N 17.970 22.977 19.010 1.705 1.261 -1.047 S1 MA1 7 MA1 O2 O2 O 0 1 N N N 19.091 24.495 16.626 0.056 -0.332 -3.065 O2 MA1 8 MA1 O3 O3 O 0 1 N N N 21.515 25.431 17.795 -2.368 -0.342 -1.482 O3 MA1 9 MA1 S4 S4 S 0 1 N N N 21.958 25.070 20.903 -2.167 0.667 1.469 S4 MA1 10 MA1 O5 O5 O 0 1 N N N 18.017 25.410 20.015 1.313 -0.981 0.316 O5 MA1 11 MA1 O6 O6 O 0 1 N N N 18.115 25.089 22.899 1.809 -0.268 3.000 O6 MA1 12 MA1 H1 H1 H 0 1 N N N 16.978 25.058 18.211 2.135 -1.047 -1.574 H1 MA1 13 MA1 H2 H2 H 0 1 N N N 19.034 26.291 17.686 -0.223 -1.839 -1.678 H2 MA1 14 MA1 H3 H3 H 0 1 N N N 20.567 23.804 18.674 -0.918 1.072 -1.073 H3 MA1 15 MA1 H4 H4 H 0 1 N N N 20.452 26.635 19.844 -1.288 -1.420 0.653 H4 MA1 16 MA1 H5 H5 H 0 1 N N N 19.315 23.957 20.842 0.684 0.898 0.885 H5 MA1 17 MA1 H61 H61 H 0 1 N N N 20.115 25.676 22.638 0.203 -1.526 2.675 H61 MA1 18 MA1 H62 H62 H 0 1 N N N 18.992 26.800 22.051 -0.210 0.158 3.075 H62 MA1 19 MA1 HS1 HS1 H 0 1 N N N 17.231 22.715 19.546 2.901 1.267 -0.432 HS1 MA1 20 MA1 HO2 HO2 H 0 1 N Y N 19.830 24.757 16.089 0.757 -0.840 -3.496 HO2 MA1 21 MA1 HO3 HO3 H 0 1 N Y N 22.339 25.253 18.232 -2.360 -0.101 -2.419 HO3 MA1 22 MA1 HS4 HS4 H 0 1 N N N 21.965 25.455 21.771 -3.326 0.332 0.874 HS4 MA1 23 MA1 HO6 HO6 H 0 1 N Y N 18.059 25.483 23.761 1.810 -0.491 3.941 HO6 MA1 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 MA1 C1 C2 SING N N 1 MA1 C1 S1 SING N N 2 MA1 C1 O5 SING N N 3 MA1 C1 H1 SING N N 4 MA1 C2 C3 SING N N 5 MA1 C2 O2 SING N N 6 MA1 C2 H2 SING N N 7 MA1 C3 C4 SING N N 8 MA1 C3 O3 SING N N 9 MA1 C3 H3 SING N N 10 MA1 C4 C5 SING N N 11 MA1 C4 S4 SING N N 12 MA1 C4 H4 SING N N 13 MA1 C5 C6 SING N N 14 MA1 C5 O5 SING N N 15 MA1 C5 H5 SING N N 16 MA1 C6 O6 SING N N 17 MA1 C6 H61 SING N N 18 MA1 C6 H62 SING N N 19 MA1 S1 HS1 SING N N 20 MA1 O2 HO2 SING N N 21 MA1 O3 HO3 SING N N 22 MA1 S4 HS4 SING N N 23 MA1 O6 HO6 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 MA1 SMILES ACDLabs 10.04 "OC1C(S)C(OC(S)C1O)CO" MA1 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1S" MA1 SMILES CACTVS 3.341 "OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1S" MA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O)O)S)O" MA1 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)S)O)O)S)O" MA1 InChI InChI 1.03 "InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1" MA1 InChIKey InChI 1.03 MUOMBPNNVXJUGT-QZABAPFNSA-N # # 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 MA1 "SYSTEMATIC NAME" ACDLabs 10.04 "1,4-dithio-alpha-D-glucopyranose" MA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis-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 MA1 "CARBOHYDRATE ISOMER" D PDB ? MA1 "CARBOHYDRATE RING" pyranose PDB ? MA1 "CARBOHYDRATE ANOMER" alpha PDB ? MA1 "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 MA1 "Create component" 1999-07-08 EBI MA1 "Modify descriptor" 2011-06-04 RCSB MA1 "Other modification" 2020-07-03 RCSB MA1 "Modify synonyms" 2020-07-17 RCSB MA1 "Modify linking type" 2020-07-17 RCSB MA1 "Modify leaving atom flag" 2020-07-17 RCSB ##