data_DSR # _chem_comp.id DSR _chem_comp.name "2,6-dideoxy-4-thio-beta-D-allopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,6-dideoxy-4-thio-beta-D-allose; 2,6-dideoxy-4-thio-D-allose; 2,6-dideoxy-4-thio-allose" _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 164.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DSR _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 ? _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 DSR "2,6-dideoxy-4-thio-beta-D-allose" PDB ? 2 DSR "2,6-dideoxy-4-thio-D-allose" PDB ? 3 DSR "2,6-dideoxy-4-thio-allose" 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 DSR C1 C1 C 0 1 N N R -2.312 5.503 -1.662 -0.028 -0.219 1.885 C1 DSR 1 DSR C2 C2 C 0 1 N N N -1.519 4.278 -1.168 -1.158 0.662 1.348 C2 DSR 2 DSR C3 C3 C 0 1 N N S -2.452 3.081 -1.058 -1.341 0.383 -0.147 C3 DSR 3 DSR C4 C4 C 0 1 N N S -3.735 3.407 -0.260 0.011 0.558 -0.846 C4 DSR 4 DSR C5 C5 C 0 1 N N R -4.395 4.663 -0.862 1.052 -0.316 -0.144 C5 DSR 5 DSR C6 C6 C 0 1 N N N -5.624 5.125 -0.082 2.398 -0.176 -0.857 C6 DSR 6 DSR O1 O1 O 0 1 N Y N -1.544 6.674 -1.482 0.127 0.012 3.287 O1 DSR 7 DSR O3 O3 O 0 1 N N N -2.781 2.831 -2.408 -1.812 -0.953 -0.331 O3 DSR 8 DSR O5 O5 O 0 1 N N N -3.440 5.708 -0.828 1.189 0.094 1.214 O5 DSR 9 DSR S4 S4 S 0 1 N N N -4.851 1.966 -0.118 -0.133 0.053 -2.583 S4 DSR 10 DSR H1 H1 H 0 1 N N N -2.651 5.389 -2.702 -0.275 -1.267 1.717 H1 DSR 11 DSR H2 H21 H 0 1 N N N -0.674 4.030 -1.814 -2.083 0.432 1.878 H2 DSR 12 DSR H22 H22 H 0 1 N N N -1.047 4.453 -0.209 -0.903 1.711 1.495 H22 DSR 13 DSR H3 H3 H 0 1 N N N -1.877 2.274 -0.594 -2.062 1.085 -0.564 H3 DSR 14 DSR H4 H4 H 0 1 N N N -3.417 3.650 0.750 0.316 1.603 -0.794 H4 DSR 15 DSR H5 H5 H 0 1 N N N -4.682 4.484 -1.903 0.731 -1.358 -0.177 H5 DSR 16 DSR H61 H61 H 0 1 N N N -6.002 6.074 -0.459 3.140 -0.801 -0.359 H61 DSR 17 DSR H62 H62 H 0 1 N N N -6.431 4.395 -0.132 2.295 -0.492 -1.895 H62 DSR 18 DSR H63 H63 H 0 1 N N N -5.370 5.264 0.966 2.720 0.864 -0.825 H63 DSR 19 DSR HO1 HO1 H 0 1 N Y N -2.033 7.429 -1.786 0.843 -0.563 3.587 HO1 DSR 20 DSR HO3 HO3 H 0 1 N Y N -2.949 1.899 -2.579 -2.657 -1.018 0.134 HO3 DSR 21 DSR H4S H4S H 0 1 N N N -5.639 2.166 0.372 -1.078 0.915 -2.998 H4S DSR 22 # # 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 DSR C1 C2 SING N N 1 DSR C1 O1 SING N N 2 DSR C1 O5 SING N N 3 DSR C1 H1 SING N N 4 DSR C2 C3 SING N N 5 DSR C2 H2 SING N N 6 DSR C2 H22 SING N N 7 DSR C3 C4 SING N N 8 DSR C3 O3 SING N N 9 DSR C3 H3 SING N N 10 DSR C4 C5 SING N N 11 DSR C4 S4 SING N N 12 DSR C4 H4 SING N N 13 DSR C5 C6 SING N N 14 DSR C5 O5 SING N N 15 DSR C5 H5 SING N N 16 DSR C6 H61 SING N N 17 DSR C6 H62 SING N N 18 DSR C6 H63 SING N N 19 DSR O1 HO1 SING N N 20 DSR O3 HO3 SING N N 21 DSR S4 H4S SING N N 22 # # 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 DSR SMILES ACDLabs 10.04 "SC1C(OC(O)CC1O)C" DSR SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1S" DSR SMILES CACTVS 3.341 "C[CH]1O[CH](O)C[CH](O)[CH]1S" DSR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)O)S" DSR SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(CC(O1)O)O)S" DSR InChI InChI 1.03 "InChI=1S/C6H12O3S/c1-3-6(10)4(7)2-5(8)9-3/h3-8,10H,2H2,1H3/t3-,4+,5-,6-/m1/s1" DSR InChIKey InChI 1.03 PYIPBDQDMFBTIQ-JGWLITMVSA-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 DSR "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-dideoxy-4-thio-beta-D-ribo-hexopyranose" DSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5S,6R)-6-methyl-5-sulfanyl-oxane-2,4-diol" DSR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 "b-D-2,6-deoxy-Allp4SH" # # 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 DSR "CARBOHYDRATE ISOMER" D PDB ? DSR "CARBOHYDRATE RING" pyranose PDB ? DSR "CARBOHYDRATE ANOMER" beta PDB ? DSR "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 DSR "Create component" 1999-07-08 RCSB DSR "Modify descriptor" 2011-06-04 RCSB DSR "Other modification" 2020-07-03 RCSB DSR "Modify name" 2020-07-17 RCSB DSR "Modify synonyms" 2020-07-17 RCSB DSR "Modify internal type" 2020-07-17 RCSB DSR "Modify linking type" 2020-07-17 RCSB DSR "Modify atom id" 2020-07-17 RCSB DSR "Modify component atom id" 2020-07-17 RCSB DSR "Modify leaving atom flag" 2020-07-17 RCSB ##