data_LW2 # _chem_comp.id LW2 _chem_comp.name "(3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2019-06-07 _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 186.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5ZOL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LW2 C1 C1 C 0 1 N N N -13.697 -4.656 54.906 3.475 1.419 0.072 C1 LW2 1 LW2 C2 C2 C 0 1 N N N -12.490 -3.849 54.455 2.723 0.152 -0.242 C2 LW2 2 LW2 C3 C3 C 0 1 N N S -11.176 -3.566 55.323 1.269 0.216 -0.632 C3 LW2 3 LW2 C5 C4 C 0 1 N N S -10.752 -2.026 55.566 0.419 0.493 0.610 C5 LW2 4 LW2 C7 C5 C 0 1 Y N N -9.502 -1.983 56.488 -1.041 0.435 0.243 C7 LW2 5 LW2 C8 C6 C 0 1 Y N N -9.082 -1.026 57.441 -1.793 1.487 -0.086 C8 LW2 6 LW2 C9 C7 C 0 1 Y N N -7.799 -1.363 58.143 -3.111 1.189 -0.386 C9 LW2 7 LW2 C10 C8 C 0 1 Y N N -7.277 -2.587 57.698 -3.430 -0.103 -0.301 C10 LW2 8 LW2 O4 O1 O 0 1 N N N -10.117 -4.190 54.631 0.875 -1.031 -1.209 O4 LW2 9 LW2 O6 O2 O 0 1 N N N -10.468 -1.538 54.256 0.699 -0.491 1.608 O6 LW2 10 LW2 O12 O3 O 0 1 N N N -12.518 -3.367 53.299 3.286 -0.915 -0.181 O12 LW2 11 LW2 S11 S1 S 0 1 Y N N -8.317 -3.270 56.494 -2.013 -1.029 0.176 S11 LW2 12 LW2 H1 H1 H 0 1 N N N -14.441 -4.687 54.097 3.388 1.639 1.136 H1 LW2 13 LW2 H2 H2 H 0 1 N N N -13.381 -5.680 55.153 4.526 1.292 -0.187 H2 LW2 14 LW2 H3 H3 H 0 1 N N N -14.142 -4.185 55.795 3.056 2.243 -0.505 H3 LW2 15 LW2 H4 H4 H 0 1 N N N -11.316 -4.033 56.309 1.122 1.015 -1.358 H4 LW2 16 LW2 H5 H5 H 0 1 N N N -11.588 -1.487 56.035 0.657 1.483 0.999 H5 LW2 17 LW2 H6 H6 H 0 1 N N N -9.640 -0.125 57.647 -1.403 2.493 -0.116 H6 LW2 18 LW2 H7 H7 H 0 1 N N N -7.336 -0.742 58.896 -3.828 1.947 -0.668 H7 LW2 19 LW2 H8 H8 H 0 1 N N N -6.362 -3.037 58.054 -4.407 -0.518 -0.497 H8 LW2 20 LW2 H9 H9 H 0 1 N N N -10.344 -4.274 53.712 0.979 -1.789 -0.617 H9 LW2 21 LW2 H10 H10 H 0 1 N N N -11.027 -1.977 53.626 0.510 -1.398 1.330 H10 LW2 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 LW2 O12 C2 DOUB N N 1 LW2 O6 C5 SING N N 2 LW2 C2 C1 SING N N 3 LW2 C2 C3 SING N N 4 LW2 O4 C3 SING N N 5 LW2 C3 C5 SING N N 6 LW2 C5 C7 SING N N 7 LW2 C7 S11 SING Y N 8 LW2 C7 C8 DOUB Y N 9 LW2 S11 C10 SING Y N 10 LW2 C8 C9 SING Y N 11 LW2 C10 C9 DOUB Y N 12 LW2 C1 H1 SING N N 13 LW2 C1 H2 SING N N 14 LW2 C1 H3 SING N N 15 LW2 C3 H4 SING N N 16 LW2 C5 H5 SING N N 17 LW2 C8 H6 SING N N 18 LW2 C9 H7 SING N N 19 LW2 C10 H8 SING N N 20 LW2 O4 H9 SING N N 21 LW2 O6 H10 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 LW2 SMILES ACDLabs 12.01 "CC(C(C(c1sccc1)O)O)=O" LW2 InChI InChI 1.03 "InChI=1S/C8H10O3S/c1-5(9)7(10)8(11)6-3-2-4-12-6/h2-4,7-8,10-11H,1H3/t7-,8-/m1/s1" LW2 InChIKey InChI 1.03 IGRSBLNSJJCYEW-HTQZYQBOSA-N LW2 SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@@H](O)[C@H](O)c1sccc1" LW2 SMILES CACTVS 3.385 "CC(=O)[CH](O)[CH](O)c1sccc1" LW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)[C@H]([C@@H](c1cccs1)O)O" LW2 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C(C(c1cccs1)O)O" # # 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 LW2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one" LW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},4~{S})-3,4-bis(oxidanyl)-4-thiophen-2-yl-butan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LW2 "Create component" 2018-04-20 PDBJ LW2 "Modify atom id" 2019-06-03 PDBJ LW2 "Initial release" 2019-06-12 RCSB ##