data_7K3 # _chem_comp.id 7K3 _chem_comp.name 1-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 ;(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol; 1-thio-alpha-D-mannose; 1-thio-D-mannose; 1-thio-mannose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-03 _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 196.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7K3 _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 5M77 _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 7K3 "(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol" PDB ? 2 7K3 1-thio-alpha-D-mannose PDB ? 3 7K3 1-thio-D-mannose PDB ? 4 7K3 1-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 7K3 C1 C7 C 0 1 N N R 7.330 -28.988 -2.596 -0.444 -1.442 0.556 C1 7K3 1 7K3 C5 C9 C 0 1 N N R 5.652 -29.237 -0.857 1.106 0.279 -0.065 C5 7K3 2 7K3 C2 C12 C 0 1 N N S 8.341 -29.760 -1.752 -1.618 -0.460 0.538 C2 7K3 3 7K3 C6 C13 C 0 1 N N N 4.721 -28.364 -0.017 2.418 0.940 0.361 C6 7K3 4 7K3 O2 O17 O 0 1 N N N 9.108 -28.772 -0.970 -1.782 0.111 1.838 O2 7K3 5 7K3 C3 C11 C 0 1 N N S 7.630 -30.788 -0.844 -1.328 0.652 -0.476 C3 7K3 6 7K3 O3 O16 O 0 1 N N N 8.637 -31.336 -0.023 -2.384 1.613 -0.446 O3 7K3 7 7K3 C4 C10 C 0 1 N N S 6.575 -30.091 0.028 -0.005 1.331 -0.107 C4 7K3 8 7K3 O4 O15 O 0 1 N N N 5.792 -31.008 0.808 0.312 2.322 -1.087 O4 7K3 9 7K3 O6 O14 O 0 1 N N N 5.469 -27.464 0.845 3.478 -0.015 0.289 O6 7K3 10 7K3 O5 O8 O 0 1 N N N 6.384 -28.340 -1.729 0.759 -0.740 0.875 O5 7K3 11 7K3 S1 S1 S 0 1 N N N 6.541 -29.987 -3.865 -0.278 -2.216 -1.077 S1 7K3 12 7K3 H1 H1 H 0 1 N N N 7.884 -28.216 -3.151 -0.626 -2.212 1.306 H1 7K3 13 7K3 H5 H2 H 0 1 N N N 5.035 -29.915 -1.465 1.226 -0.163 -1.054 H5 7K3 14 7K3 H2 H3 H 0 1 N N N 9.022 -30.301 -2.425 -2.529 -0.985 0.253 H2 7K3 15 7K3 H61 H4 H 0 1 N N N 4.085 -27.769 -0.689 2.637 1.776 -0.303 H61 7K3 16 7K3 H62 H5 H 0 1 N N N 4.088 -29.013 0.607 2.327 1.304 1.385 H62 7K3 17 7K3 HO2 H6 H 0 1 N Y N 9.749 -29.222 -0.432 -1.964 -0.537 2.532 HO2 7K3 18 7K3 H3 H7 H 0 1 N N N 7.149 -31.559 -1.464 -1.253 0.223 -1.475 H3 7K3 19 7K3 HO3 H8 H 0 1 N Y N 8.254 -31.980 0.561 -3.253 1.250 -0.663 HO3 7K3 20 7K3 H4 H9 H 0 1 N N N 7.105 -29.409 0.709 -0.098 1.803 0.871 H4 7K3 21 7K3 HO4 H10 H 0 1 N Y N 6.367 -31.533 1.352 -0.350 3.021 -1.169 HO4 7K3 22 7K3 HO6 H11 H 0 1 N Y N 4.864 -26.936 1.353 4.342 0.335 0.546 HO6 7K3 23 7K3 H12 H12 H 0 1 N N N 5.747 -29.127 -4.431 0.772 -3.040 -0.915 H12 7K3 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 7K3 S1 C1 SING N N 1 7K3 C1 C2 SING N N 2 7K3 C1 O5 SING N N 3 7K3 C2 O2 SING N N 4 7K3 C2 C3 SING N N 5 7K3 O5 C5 SING N N 6 7K3 C5 C6 SING N N 7 7K3 C5 C4 SING N N 8 7K3 C3 O3 SING N N 9 7K3 C3 C4 SING N N 10 7K3 C6 O6 SING N N 11 7K3 C4 O4 SING N N 12 7K3 C1 H1 SING N N 13 7K3 C5 H5 SING N N 14 7K3 C2 H2 SING N N 15 7K3 C6 H61 SING N N 16 7K3 C6 H62 SING N N 17 7K3 O2 HO2 SING N N 18 7K3 C3 H3 SING N N 19 7K3 O3 HO3 SING N N 20 7K3 C4 H4 SING N N 21 7K3 O4 HO4 SING N N 22 7K3 O6 HO6 SING N N 23 7K3 S1 H12 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 7K3 InChI InChI 1.03 "InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5+,6-/m1/s1" 7K3 InChIKey InChI 1.03 JUSMHIGDXPKSID-RWOPYEJCSA-N 7K3 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](S)[C@@H](O)[C@@H](O)[C@@H]1O" 7K3 SMILES CACTVS 3.385 "OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O" 7K3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)S)O)O)O)O" 7K3 SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)S)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id 7K3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-sulfanyl-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 7K3 "CARBOHYDRATE ISOMER" D PDB ? 7K3 "CARBOHYDRATE RING" pyranose PDB ? 7K3 "CARBOHYDRATE ANOMER" alpha PDB ? 7K3 "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 7K3 "Other modification" 2016-11-03 EBI 7K3 "Initial release" 2017-08-09 RCSB 7K3 "Other modification" 2020-07-03 RCSB 7K3 "Modify name" 2020-07-17 RCSB 7K3 "Modify synonyms" 2020-07-17 RCSB 7K3 "Modify internal type" 2020-07-17 RCSB 7K3 "Modify linking type" 2020-07-17 RCSB 7K3 "Modify atom id" 2020-07-17 RCSB 7K3 "Modify component atom id" 2020-07-17 RCSB 7K3 "Modify leaving atom flag" 2020-07-17 RCSB ##