data_DQY # _chem_comp.id DQY _chem_comp.name "3-(dimethyl-lambda~4~-sulfanyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-25 _chem_comp.pdbx_modified_date 2011-12-23 _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 136.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQY _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 3TFI _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 DQY S S S 0 1 N N N 16.925 1.716 14.459 -1.858 0.202 0.407 S DQY 1 DQY C1 C1 C 0 1 N N N 17.827 -1.009 17.459 2.202 -0.074 0.006 C1 DQY 2 DQY O1 O1 O 0 1 N N N 18.822 -1.605 17.883 2.270 -1.133 -0.571 O1 DQY 3 DQY C2 C2 C 0 1 N N N 17.956 -0.229 16.143 0.857 0.502 0.368 C2 DQY 4 DQY O2 O2 O 0 1 N N N 16.761 -1.102 18.092 3.324 0.587 0.330 O2 DQY 5 DQY C3 C3 C 0 1 N N N 16.755 0.662 15.818 -0.247 -0.446 -0.105 C3 DQY 6 DQY CM1 CM1 C 0 1 N N N 16.751 0.746 13.105 -1.738 1.496 -0.853 CM1 DQY 7 DQY CM2 CM2 C 0 1 N N N 15.675 2.830 14.319 -2.625 -1.387 0.002 CM2 DQY 8 DQY H2 H2 H 0 1 N N N 18.844 0.415 16.218 0.793 0.623 1.449 H2 DQY 9 DQY H2A H2A H 0 1 N N N 18.066 -0.959 15.327 0.735 1.471 -0.114 H2A DQY 10 DQY HO2 HO2 H 0 1 N N N 16.891 -1.655 18.853 4.163 0.176 0.081 HO2 DQY 11 DQY H3 H3 H 0 1 N N N 16.571 1.294 16.699 -0.095 -1.431 0.336 H3 DQY 12 DQY H3A H3A H 0 1 N N N 15.903 -0.002 15.610 -0.216 -0.526 -1.192 H3A DQY 13 DQY HM1 HM1 H 0 1 N N N 17.534 -0.027 13.104 -1.248 1.095 -1.740 HM1 DQY 14 DQY HM1A HM1A H 0 0 N N N 15.762 0.265 13.123 -2.738 1.842 -1.115 HM1A DQY 15 DQY HM1B HM1B H 0 0 N N N 16.843 1.362 12.198 -1.156 2.330 -0.462 HM1B DQY 16 DQY HM2 HM2 H 0 1 N N N 15.703 3.523 15.173 -2.172 -2.173 0.606 HM2 DQY 17 DQY HM2A HM2A H 0 0 N N N 15.792 3.397 13.384 -3.694 -1.338 0.212 HM2A DQY 18 DQY HM2B HM2B H 0 0 N N N 14.711 2.300 14.308 -2.472 -1.606 -1.055 HM2B DQY 19 DQY HS HS H 0 1 N N N 18.056 2.345 14.585 -3.113 0.706 0.806 HS DQY 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 DQY CM1 S SING N N 1 DQY CM2 S SING N N 2 DQY S C3 SING N N 3 DQY C2 C1 SING N N 4 DQY C1 O1 DOUB N N 5 DQY C1 O2 SING N N 6 DQY C3 C2 SING N N 7 DQY C2 H2 SING N N 8 DQY C2 H2A SING N N 9 DQY O2 HO2 SING N N 10 DQY C3 H3 SING N N 11 DQY C3 H3A SING N N 12 DQY CM1 HM1 SING N N 13 DQY CM1 HM1A SING N N 14 DQY CM1 HM1B SING N N 15 DQY CM2 HM2 SING N N 16 DQY CM2 HM2A SING N N 17 DQY CM2 HM2B SING N N 18 DQY S HS 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 DQY SMILES ACDLabs 12.01 "O=C(O)CCS(C)C" DQY InChI InChI 1.03 "InChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7)" DQY InChIKey InChI 1.03 BBSYGEAKHYDEGI-UHFFFAOYSA-N DQY SMILES_CANONICAL CACTVS 3.370 "C[SH](C)CCC(O)=O" DQY SMILES CACTVS 3.370 "C[SH](C)CCC(O)=O" DQY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CS(C)CCC(=O)O" DQY SMILES "OpenEye OEToolkits" 1.7.2 "CS(C)CCC(=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 DQY "SYSTEMATIC NAME" ACDLabs 12.01 "3-(dimethyl-lambda~4~-sulfanyl)propanoic acid" DQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(dimethyl-$l^{4}-sulfanyl)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 DQY "Create component" 2011-08-25 RCSB #