data_RTD # _chem_comp.id RTD _chem_comp.name "(2R)-phenyl(sulfanyl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-mercaptophenylacetic acid, R-thiomandelic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 168.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTD _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 2M5D _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 RTD O1 O1 O 0 1 N N N 6.350 11.875 0.454 -1.268 1.482 0.933 O1 RTD 1 RTD C C C 0 1 N N N 5.733 10.844 0.813 -1.676 0.893 -0.040 C RTD 2 RTD O2 O2 O 0 1 N N N 6.144 9.677 0.645 -2.813 1.288 -0.635 O2 RTD 3 RTD CA CA C 0 1 N N R 4.324 11.073 1.524 -0.907 -0.281 -0.589 CA RTD 4 RTD S1 S1 S 0 1 N N N 3.153 9.675 1.252 -1.486 -1.807 0.203 S1 RTD 5 RTD CB CB C 0 1 Y N N 3.779 12.425 1.189 0.562 -0.095 -0.307 CB RTD 6 RTD CG1 CG1 C 0 1 Y N N 3.387 13.337 2.171 1.464 -0.035 -1.353 CG1 RTD 7 RTD CD1 CD1 C 0 1 Y N N 2.933 14.604 1.817 2.811 0.135 -1.094 CD1 RTD 8 RTD CE CE C 0 1 Y N N 2.859 14.980 0.482 3.256 0.245 0.210 CE RTD 9 RTD CD2 CD2 C 0 1 Y N N 3.242 14.074 -0.504 2.354 0.185 1.255 CD2 RTD 10 RTD CG2 CG2 C 0 1 Y N N 3.701 12.810 -0.157 1.006 0.021 0.997 CG2 RTD 11 RTD H1 H1 H 0 1 N N N 6.987 9.698 0.208 -3.269 2.048 -0.249 H1 RTD 12 RTD HA HA H 0 1 N N N 4.517 11.054 2.607 -1.065 -0.347 -1.665 HA RTD 13 RTD H2 H2 H 0 1 N N N 2.102 10.072 1.905 -1.234 -1.587 1.505 H2 RTD 14 RTD HG1 HG1 H 0 1 N N N 3.436 13.057 3.213 1.116 -0.122 -2.372 HG1 RTD 15 RTD HD1 HD1 H 0 1 N N N 2.636 15.301 2.587 3.516 0.181 -1.911 HD1 RTD 16 RTD HE HE H 0 1 N N N 2.508 15.965 0.211 4.309 0.377 0.412 HE RTD 17 RTD HD2 HD2 H 0 1 N N N 3.182 14.356 -1.545 2.701 0.276 2.274 HD2 RTD 18 RTD HG2 HG2 H 0 1 N N N 4.000 12.118 -0.930 0.301 -0.026 1.814 HG2 RTD 19 # # 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 RTD CD2 CG2 DOUB Y N 1 RTD CD2 CE SING Y N 2 RTD CG2 CB SING Y N 3 RTD O1 C DOUB N N 4 RTD CE CD1 DOUB Y N 5 RTD O2 C SING N N 6 RTD C CA SING N N 7 RTD CB CA SING N N 8 RTD CB CG1 DOUB Y N 9 RTD S1 CA SING N N 10 RTD CD1 CG1 SING Y N 11 RTD O2 H1 SING N N 12 RTD CA HA SING N N 13 RTD S1 H2 SING N N 14 RTD CG1 HG1 SING N N 15 RTD CD1 HD1 SING N N 16 RTD CE HE SING N N 17 RTD CD2 HD2 SING N N 18 RTD CG2 HG2 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 RTD SMILES ACDLabs 12.01 "O=C(O)C(S)c1ccccc1" RTD InChI InChI 1.03 "InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1" RTD InChIKey InChI 1.03 QYIGFZOHYGYBLX-SSDOTTSWSA-N RTD SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H](S)c1ccccc1" RTD SMILES CACTVS 3.370 "OC(=O)[CH](S)c1ccccc1" RTD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H](C(=O)O)S" RTD SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C(=O)O)S" # # 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 RTD "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-phenyl(sulfanyl)ethanoic acid" RTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-phenyl-2-sulfanyl-ethanoic 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 RTD "Create component" 2013-02-26 PDBJ RTD "Initial release" 2013-10-09 RCSB RTD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RTD _pdbx_chem_comp_synonyms.name "alpha-mercaptophenylacetic acid, R-thiomandelic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##