data_DT3 # _chem_comp.id DT3 _chem_comp.name "(2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2005-01-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 201.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DT3 _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 1YLH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 DT3 C2 C2 C 0 1 N N S 7.288 8.467 -2.961 1.583 -0.362 -0.222 C2 DT3 1 DT3 O2 O2 O 0 1 N N N 5.487 9.727 -1.878 0.111 1.063 1.061 O2 DT3 2 DT3 C3 C3 C 0 1 N N S 6.460 9.785 -2.959 0.197 0.282 -0.132 C3 DT3 3 DT3 O3 O3 O 0 1 N N N 6.415 7.389 -3.390 1.746 -1.292 0.851 O3 DT3 4 DT3 C4 C4 C 0 1 N N N 5.727 9.950 -4.292 -0.872 -0.812 -0.105 C4 DT3 5 DT3 S2 S2 S 0 1 N N N 5.028 11.587 -4.471 -2.518 -0.050 -0.148 S2 DT3 6 DT3 O4 O4 O 0 1 N N N 4.310 11.597 -5.890 -2.653 0.733 -1.366 O4 DT3 7 DT3 O5 O5 O -1 1 N N N 3.951 11.837 -3.252 -2.677 0.816 1.010 O5 DT3 8 DT3 O6 O6 O 0 1 N N N 6.217 12.640 -4.403 -3.532 -1.092 -0.121 O6 DT3 9 DT3 C1 C1 C 0 1 N N N 7.900 8.075 -1.589 2.657 0.723 -0.124 C1 DT3 10 DT3 S1 S1 S 0 1 N N N 8.805 6.599 -1.817 4.292 -0.019 -0.377 S1 DT3 11 DT3 H2 H2 H 0 1 N N N 8.149 8.640 -3.648 1.680 -0.884 -1.173 H2 DT3 12 DT3 HO2 HO2 H 0 1 N N N 4.982 10.531 -1.877 0.257 0.458 1.802 HO2 DT3 13 DT3 H3 H3 H 0 1 N N N 7.146 10.652 -2.814 0.038 0.924 -0.999 H3 DT3 14 DT3 HO3 HO3 H 0 1 N N N 6.920 6.585 -3.391 1.653 -0.790 1.673 HO3 DT3 15 DT3 H41 1H4 H 0 1 N N N 4.951 9.161 -4.428 -0.750 -1.462 -0.971 H41 DT3 16 DT3 H42 2H4 H 0 1 N N N 6.389 9.696 -5.153 -0.768 -1.399 0.808 H42 DT3 17 DT3 H11 1H1 H 0 1 N N N 7.137 7.996 -0.780 2.479 1.480 -0.888 H11 DT3 18 DT3 H12 2H1 H 0 1 N N N 8.509 8.892 -1.136 2.617 1.186 0.862 H12 DT3 19 DT3 HS1 HS1 H 0 1 N N N 9.180 6.359 -0.977 5.066 1.073 -0.255 HS1 DT3 20 # 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 DT3 C2 C3 SING N N 1 DT3 C2 O3 SING N N 2 DT3 C2 C1 SING N N 3 DT3 C2 H2 SING N N 4 DT3 O2 C3 SING N N 5 DT3 O2 HO2 SING N N 6 DT3 C3 C4 SING N N 7 DT3 C3 H3 SING N N 8 DT3 O3 HO3 SING N N 9 DT3 C4 S2 SING N N 10 DT3 C4 H41 SING N N 11 DT3 C4 H42 SING N N 12 DT3 S2 O4 DOUB N N 13 DT3 S2 O5 SING N N 14 DT3 S2 O6 DOUB N N 15 DT3 C1 S1 SING N N 16 DT3 C1 H11 SING N N 17 DT3 C1 H12 SING N N 18 DT3 S1 HS1 SING N N 19 # 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 DT3 SMILES ACDLabs 10.04 "O=S([O-])(=O)CC(O)C(O)CS" DT3 SMILES_CANONICAL CACTVS 3.341 "O[C@H](CS)[C@H](O)C[S]([O-])(=O)=O" DT3 SMILES CACTVS 3.341 "O[CH](CS)[CH](O)C[S]([O-])(=O)=O" DT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H](CS(=O)(=O)[O-])O)O)S" DT3 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(CS(=O)(=O)[O-])O)O)S" DT3 InChI InChI 1.03 "InChI=1S/C4H10O5S2/c5-3(1-10)4(6)2-11(7,8)9/h3-6,10H,1-2H2,(H,7,8,9)/p-1/t3-,4-/m1/s1" DT3 InChIKey InChI 1.03 BJXWUWDPCVAQDI-QWWZWVQMSA-M # 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 DT3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S)-2,3-dihydroxy-4-sulfanylbutane-1-sulfonate" DT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2,3-dihydroxy-4-sulfanyl-butane-1-sulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DT3 "Create component" 2005-01-26 RCSB DT3 "Modify descriptor" 2011-06-04 RCSB #