data_3SS # _chem_comp.id 3SS _chem_comp.name "3-disulfanylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _chem_comp.pdbx_modified_date 2013-10-18 _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 138.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SS _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 4KWL _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 3SS C1 C1 C 0 1 N N N 1.710 15.778 -10.045 -0.844 0.164 -0.503 C1 3SS 1 3SS C2 C2 C 0 1 N N N 0.693 16.070 -8.936 -0.007 -0.901 0.208 C2 3SS 2 3SS C4 C4 C 0 1 N N N 1.552 14.340 -10.520 -2.260 0.116 0.010 C4 3SS 3 3SS O5 O5 O 0 1 N N N 0.843 14.069 -11.517 -2.569 -0.688 0.858 O5 3SS 4 3SS O6 O6 O 0 1 N N N 2.141 13.463 -9.887 -3.179 0.966 -0.475 O6 3SS 5 3SS S7 S7 S 0 1 N N N 0.339 17.792 -8.724 1.697 -0.843 -0.410 S7 3SS 6 3SS S1 S1 S 0 1 N N N -0.164 18.484 -10.581 2.404 0.924 0.351 S1 3SS 7 3SS H1 H1 H 0 1 N N N 2.728 15.925 -9.655 -0.420 1.149 -0.309 H1 3SS 8 3SS H2 H2 H 0 1 N N N 1.538 16.463 -10.889 -0.840 -0.028 -1.576 H2 3SS 9 3SS H3 H3 H 0 1 N N N -0.245 15.551 -9.181 -0.012 -0.709 1.281 H3 3SS 10 3SS H4 H4 H 0 1 N N N 1.092 15.679 -7.988 -0.431 -1.886 0.014 H4 3SS 11 3SS H5 H5 H 0 1 N N N 1.962 12.616 -10.277 -4.074 0.897 -0.115 H5 3SS 12 3SS H6 H6 H 0 1 N N N -0.407 19.739 -10.345 3.668 0.967 -0.107 H6 3SS 13 # 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 3SS O5 C4 DOUB N N 1 3SS S1 S7 SING N N 2 3SS C4 C1 SING N N 3 3SS C4 O6 SING N N 4 3SS C1 C2 SING N N 5 3SS C2 S7 SING N N 6 3SS C1 H1 SING N N 7 3SS C1 H2 SING N N 8 3SS C2 H3 SING N N 9 3SS C2 H4 SING N N 10 3SS O6 H5 SING N N 11 3SS S1 H6 SING N N 12 # 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 3SS SMILES ACDLabs 12.01 "O=C(O)CCSS" 3SS InChI InChI 1.03 "InChI=1S/C3H6O2S2/c4-3(5)1-2-7-6/h6H,1-2H2,(H,4,5)" 3SS InChIKey InChI 1.03 CXXDUKKBFUFJDF-UHFFFAOYSA-N 3SS SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCSS" 3SS SMILES CACTVS 3.370 "OC(=O)CCSS" 3SS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CSS)C(=O)O" 3SS SMILES "OpenEye OEToolkits" 1.7.6 "C(CSS)C(=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 3SS "SYSTEMATIC NAME" ACDLabs 12.01 "3-disulfanylpropanoic acid" 3SS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(disulfanyl)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 3SS "Create component" 2013-06-12 RCSB 3SS "Initial release" 2013-10-23 RCSB #