data_DEI # _chem_comp.id DEI _chem_comp.name "(2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-14 _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 134.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEI _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 2ZTW _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 DEI CAA CAA C 0 1 N N N -13.768 34.402 19.782 3.220 0.949 0.000 CAA DEI 1 DEI SAF SAF S 0 1 N N N -14.332 32.849 19.007 2.081 -0.457 -0.000 SAF DEI 2 DEI CAE CAE C 0 1 N N N -15.666 32.376 20.032 0.540 0.397 0.000 CAE DEI 3 DEI CAH CAH C 0 1 N N N -16.263 31.160 19.751 -0.620 -0.300 -0.000 CAH DEI 4 DEI CAG CAG C 0 1 N N N -17.460 30.600 20.564 -1.856 0.386 0.000 CAG DEI 5 DEI OAB OAB O 0 1 N N N -17.996 31.168 21.553 -3.013 -0.310 -0.000 OAB DEI 6 DEI OAC OAC O 0 1 N N N -17.811 29.489 20.154 -1.877 1.603 0.000 OAC DEI 7 DEI OAD OAD O 0 1 N N N -15.747 30.432 18.740 -0.596 -1.663 -0.000 OAD DEI 8 DEI HAA HAA H 0 1 N N N -13.655 34.251 20.866 4.247 0.585 0.000 HAA DEI 9 DEI HAAA HAAA H 0 0 N N N -12.801 34.697 19.350 3.049 1.555 -0.890 HAAA DEI 10 DEI HAAB HAAB H 0 0 N N N -14.509 35.194 19.598 3.049 1.555 0.890 HAAB DEI 11 DEI HAE HAE H 0 1 N N N -16.007 33.001 20.844 0.521 1.477 0.000 HAE DEI 12 DEI HOAB HOAB H 0 0 N N N -18.682 30.613 21.904 -3.805 0.245 -0.000 HOAB DEI 13 DEI HOAD HOAD H 0 0 N N N -15.626 30.988 17.979 -1.472 -2.071 -0.000 HOAD DEI 14 # 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 DEI CAA SAF SING N N 1 DEI SAF CAE SING N N 2 DEI CAE CAH DOUB N N 3 DEI CAH CAG SING N N 4 DEI CAH OAD SING N N 5 DEI CAG OAB SING N Z 6 DEI CAG OAC DOUB N N 7 DEI CAA HAA SING N N 8 DEI CAA HAAA SING N N 9 DEI CAA HAAB SING N N 10 DEI CAE HAE SING N N 11 DEI OAB HOAB SING N N 12 DEI OAD HOAD SING N N 13 # 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 DEI SMILES ACDLabs 10.04 "O=C(O)C(\O)=C\SC" DEI SMILES_CANONICAL CACTVS 3.341 "CS\C=C(O)\C(O)=O" DEI SMILES CACTVS 3.341 "CSC=C(O)C(O)=O" DEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS\C=C(\C(=O)O)/O" DEI SMILES "OpenEye OEToolkits" 1.5.0 "CSC=C(C(=O)O)O" DEI InChI InChI 1.03 "InChI=1S/C4H6O3S/c1-8-2-3(5)4(6)7/h2,5H,1H3,(H,6,7)/b3-2-" DEI InChIKey InChI 1.03 VOKJWIQPUMADMU-IHWYPQMZSA-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 DEI "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid" DEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-hydroxy-3-methylsulfanyl-prop-2-enoic 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 DEI "Create component" 2008-10-14 PDBJ DEI "Modify descriptor" 2011-06-04 RCSB #