data_SGL # _chem_comp.id SGL _chem_comp.name 1-HYDROXY-1-THIO-GLYCEROL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 124.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SGL _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 1QFM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SGL C1 C1 C 0 1 N N N 44.352 37.513 87.041 -0.330 -0.938 -0.435 C1 SGL 1 SGL S1 S1 S 0 1 N N N 45.659 36.417 86.373 -1.926 -0.486 0.300 S1 SGL 2 SGL C2 C2 C 0 1 N N R 43.552 38.181 85.911 0.785 -0.132 0.233 C2 SGL 3 SGL O2 O2 O 0 1 N N N 42.259 38.562 86.404 0.548 1.264 0.036 O2 SGL 4 SGL C3 C3 C 0 1 N N N 43.378 37.268 84.695 2.131 -0.513 -0.387 C3 SGL 5 SGL O3 O3 O 0 1 N N N 42.306 37.715 83.871 3.184 0.152 0.314 O3 SGL 6 SGL O4 O4 O 0 1 N N N 45.338 35.067 86.850 -2.209 0.880 -0.309 O4 SGL 7 SGL H11 H11 H 0 1 N N N 43.665 36.913 87.657 -0.149 -2.002 -0.285 H11 SGL 8 SGL H12 H12 H 0 1 N N N 44.823 38.296 87.654 -0.347 -0.720 -1.503 H12 SGL 9 SGL H2 H2 H 0 1 N N N 44.121 39.063 85.584 0.802 -0.350 1.301 H2 SGL 10 SGL HO2 HO2 H 0 1 N N N 41.763 38.975 85.707 0.520 1.530 -0.893 HO2 SGL 11 SGL H31 H31 H 0 1 N N N 44.308 37.274 84.107 2.272 -1.591 -0.315 H31 SGL 12 SGL H32 H32 H 0 1 N N N 43.160 36.247 85.042 2.146 -0.213 -1.435 H32 SGL 13 SGL HO3 HO3 H 0 1 N N N 42.217 37.135 83.124 4.068 -0.043 -0.026 HO3 SGL 14 SGL HO4 HO4 H 0 1 N N N 45.990 34.454 86.530 -3.042 1.275 -0.017 HO4 SGL 15 # 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 SGL C1 S1 SING N N 1 SGL C1 C2 SING N N 2 SGL C1 H11 SING N N 3 SGL C1 H12 SING N N 4 SGL S1 O4 SING N N 5 SGL C2 O2 SING N N 6 SGL C2 C3 SING N N 7 SGL C2 H2 SING N N 8 SGL O2 HO2 SING N N 9 SGL C3 O3 SING N N 10 SGL C3 H31 SING N N 11 SGL C3 H32 SING N N 12 SGL O3 HO3 SING N N 13 SGL O4 HO4 SING N N 14 # 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 SGL SMILES ACDLabs 11.02 "OCC(O)CSO" SGL SMILES_CANONICAL CACTVS 3.352 "OC[C@@H](O)CSO" SGL SMILES CACTVS 3.352 "OC[CH](O)CSO" SGL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@H](CSO)O)O" SGL SMILES "OpenEye OEToolkits" 1.7.0 "C(C(CSO)O)O" SGL InChI InChI 1.03 "InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1" SGL InChIKey InChI 1.03 DLQCXFUWHQZWJQ-GSVOUGTGSA-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 SGL "SYSTEMATIC NAME" ACDLabs 11.02 "(2R)-2,3-dihydroxypropane-1-sulfenic acid" SGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-hydroxysulfanylpropane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SGL "Create component" 1999-07-08 EBI SGL "Modify descriptor" 2011-06-04 RCSB #