data_XYN # _chem_comp.id XYN _chem_comp.name "3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(carboxymethylthio)-2-oxopropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 178.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XYN _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 3ADQ _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 XYN OBA OBA O 0 1 N N N 35.694 -52.607 -33.745 3.499 1.100 -0.000 OBA XYN 1 XYN OBB OBB O 0 1 N N N 30.506 -52.679 -35.910 -3.419 -1.528 0.000 OBB XYN 2 XYN OBC OBC O 0 1 N N N 32.987 -50.774 -37.530 -1.796 1.481 -0.000 OBC XYN 3 XYN OBD OBD O 0 1 N N N 35.988 -51.485 -35.644 4.592 -0.821 0.000 OBD XYN 4 XYN OBE OBE O 0 1 N N N 30.823 -50.465 -35.752 -4.376 0.471 -0.000 OBE XYN 5 XYN CBF CBF C 0 1 N N N 34.136 -52.939 -35.475 2.123 -0.813 0.000 CBF XYN 6 XYN CBG CBG C 0 1 N N N 32.633 -53.073 -37.739 -0.709 -0.609 0.000 CBG XYN 7 XYN SBH SBH S 0 1 N N N 34.379 -53.158 -37.280 0.788 0.415 -0.000 SBH XYN 8 XYN CBI CBI C 0 1 N N N 35.374 -52.282 -34.903 3.455 -0.108 0.000 CBI XYN 9 XYN CBJ CBJ C 0 1 N N N 31.101 -51.608 -36.214 -3.289 -0.323 0.000 CBJ XYN 10 XYN CBK CBK C 0 1 N N N 32.269 -51.721 -37.213 -1.926 0.280 -0.000 CBK XYN 11 XYN HOBD HOBD H 0 0 N N N 36.753 -51.153 -35.188 5.422 -0.324 0.000 HOBD XYN 12 XYN HOBE HOBE H 0 0 N N N 30.098 -50.537 -35.142 -5.238 0.034 0.000 HOBE XYN 13 XYN HBF HBF H 0 1 N N N 33.257 -52.303 -35.291 2.043 -1.437 0.890 HBF XYN 14 XYN HBFA HBFA H 0 0 N N N 33.979 -53.918 -34.998 2.043 -1.437 -0.890 HBFA XYN 15 XYN HBG HBG H 0 1 N N N 32.480 -53.157 -38.825 -0.718 -1.238 -0.890 HBG XYN 16 XYN HBGA HBGA H 0 0 N N N 32.038 -53.876 -37.280 -0.718 -1.238 0.890 HBGA XYN 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 XYN OBA CBI DOUB N N 1 XYN OBB CBJ DOUB N N 2 XYN OBC CBK DOUB N N 3 XYN OBD CBI SING N N 4 XYN OBE CBJ SING N N 5 XYN CBF SBH SING N N 6 XYN CBF CBI SING N N 7 XYN CBG SBH SING N N 8 XYN CBG CBK SING N N 9 XYN CBJ CBK SING N N 10 XYN OBD HOBD SING N N 11 XYN OBE HOBE SING N N 12 XYN CBF HBF SING N N 13 XYN CBF HBFA SING N N 14 XYN CBG HBG SING N N 15 XYN CBG HBGA 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 XYN SMILES_CANONICAL CACTVS 3.352 "OC(=O)CSCC(=O)C(O)=O" XYN SMILES CACTVS 3.352 "OC(=O)CSCC(=O)C(O)=O" XYN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C(=O)C(=O)O)SCC(=O)O" XYN SMILES "OpenEye OEToolkits" 1.7.0 "C(C(=O)C(=O)O)SCC(=O)O" XYN InChI InChI 1.03 "InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" XYN InChIKey InChI 1.03 FDUKYMHTXNDQPD-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id XYN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "3-(carboxymethylsulfanyl)-2-oxo-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 XYN "Create component" 2010-02-05 PDBJ XYN "Modify descriptor" 2011-06-04 RCSB XYN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XYN _pdbx_chem_comp_synonyms.name "3-(carboxymethylthio)-2-oxopropanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##