data_OSL # _chem_comp.id OSL _chem_comp.name "(2R)-2-hydroxy-3-(sulfooxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 186.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OSL _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 1TPS _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OSL C24 C24 C 0 1 N N N Y N Y 24.327 6.157 30.732 2.850 -0.268 -0.004 C24 OSL 1 OSL C25 C25 C 0 1 N N R N N N 23.484 7.405 30.539 1.636 0.437 -0.550 C25 OSL 2 OSL C26 C26 C 0 1 N N N N N N 24.392 8.619 30.336 0.373 -0.182 0.052 C26 OSL 3 OSL O66 O66 O 0 1 N N N Y N Y 24.959 5.977 31.772 3.636 0.332 0.691 O66 OSL 4 OSL O67 O67 O 0 1 N N N N N N 22.701 7.202 29.367 1.696 1.824 -0.208 O67 OSL 5 OSL O68 O68 O 0 1 N N N N N N 25.271 8.292 29.213 -0.780 0.407 -0.553 O68 OSL 6 OSL S69 S69 S 0 1 N N N N N N 26.476 9.245 28.884 -2.101 -0.137 -0.027 S69 OSL 7 OSL O70 O70 O 0 1 N N N N N N 25.869 10.570 28.556 -3.117 0.399 -0.863 O70 OSL 8 OSL O71 O71 O 0 1 N N N N N N 27.381 9.339 30.060 -1.911 -1.532 0.168 O71 OSL 9 OSL O72 O72 O 0 1 N N N N N N 27.243 8.681 27.713 -2.318 0.464 1.354 O72 OSL 10 OSL O7 O7 O 0 1 N Y N Y N Y 24.387 5.178 29.691 3.056 -1.564 -0.284 O7 OSL 11 OSL H25 H25 H 0 1 N N N N N N 22.848 7.586 31.418 1.612 0.332 -1.635 H25 OSL 12 OSL H26 H26 H 0 1 N N N N N N 23.794 9.514 30.110 0.371 -1.256 -0.133 H26 OSL 13 OSL H26A H26A H 0 0 N N N N N N 24.982 8.815 31.243 0.354 0.002 1.126 H26A OSL 14 OSL HO67 HO67 H 0 0 N N N N N N 22.157 7.966 29.213 1.721 1.993 0.744 HO67 OSL 15 OSL H5 H5 H 0 1 N N N N N N 28.139 8.506 27.975 -3.138 0.181 1.782 H5 OSL 16 OSL H6 H6 H 0 1 N Y N Y N Y 24.951 4.462 29.961 3.849 -1.974 0.088 H6 OSL 17 # 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 OSL C24 C25 SING N N 1 OSL C24 O66 DOUB N N 2 OSL C24 O7 SING N N 3 OSL C25 C26 SING N N 4 OSL C25 O67 SING N N 5 OSL C25 H25 SING N N 6 OSL C26 O68 SING N N 7 OSL C26 H26 SING N N 8 OSL C26 H26A SING N N 9 OSL O67 HO67 SING N N 10 OSL O68 S69 SING N N 11 OSL S69 O70 DOUB N N 12 OSL S69 O71 DOUB N N 13 OSL S69 O72 SING N N 14 OSL O72 H5 SING N N 15 OSL O7 H6 SING N N 16 # 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 OSL SMILES ACDLabs 12.01 "O=S(=O)(OCC(O)C(=O)O)O" OSL SMILES_CANONICAL CACTVS 3.370 "O[C@H](CO[S](O)(=O)=O)C(O)=O" OSL SMILES CACTVS 3.370 "O[CH](CO[S](O)(=O)=O)C(O)=O" OSL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@H](C(=O)O)O)OS(=O)(=O)O" OSL SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)O)OS(=O)(=O)O" OSL InChI InChI 1.03 "InChI=1S/C3H6O7S/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1" OSL InChIKey InChI 1.03 WBBSXOGBMVRPSH-UWTATZPHSA-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 OSL "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-3-(sulfooxy)propanoic acid" OSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-hydroxy-3-sulfooxy-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OSL "Create component" 2010-11-10 RCSB OSL "Modify descriptor" 2011-06-04 RCSB OSL "Modify backbone" 2023-11-03 PDBE #