data_S2T # _chem_comp.id S2T _chem_comp.name "(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Cl O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-23 _chem_comp.pdbx_modified_date 2014-07-18 _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 228.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S2T _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 4OB6 _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 S2T C10 C10 C 0 1 N N N 119.804 91.032 7.890 2.804 0.529 0.693 C10 S2T 1 S2T C01 C01 C 0 1 Y N N 117.380 89.561 2.685 -3.081 0.481 0.377 C01 S2T 2 S2T C02 C02 C 0 1 Y N N 117.920 88.292 2.768 -3.192 1.759 -0.135 C02 S2T 3 S2T C03 C03 C 0 1 Y N N 118.486 87.881 3.965 -2.069 2.418 -0.600 C03 S2T 4 S2T C04 C04 C 0 1 Y N N 118.511 88.722 5.072 -0.834 1.799 -0.552 C04 S2T 5 S2T C05 C05 C 0 1 Y N N 117.978 89.998 5.001 -0.721 0.520 -0.039 C05 S2T 6 S2T C06 C06 C 0 1 Y N N 117.406 90.400 3.790 -1.845 -0.140 0.426 C06 S2T 7 S2T C07 C07 C 0 1 N N S 118.029 90.902 6.233 0.625 -0.156 0.013 C07 S2T 8 S2T O08 O08 O 0 1 N N N 118.722 90.311 7.311 1.670 0.851 0.051 O08 S2T 9 S2T C09 C09 C 0 1 N N N 116.623 91.070 6.717 0.802 -1.018 -1.210 C09 S2T 10 S2T O11 O11 O 0 1 N N N 119.749 92.221 8.229 2.919 -0.559 1.206 O11 S2T 11 S2T C12 C12 C 0 1 N N N 120.745 90.158 8.693 3.936 1.521 0.768 C12 S2T 12 S2T CL CL CL 0 0 N N N 116.696 91.971 3.585 -1.704 -1.746 1.071 CL S2T 13 S2T O14 O14 O 0 1 N N N 116.255 92.215 7.103 0.007 -2.083 -1.401 O14 S2T 14 S2T O15 O15 O 0 1 N N N 115.849 90.064 6.721 1.659 -0.751 -2.018 O15 S2T 15 S2T H1 H1 H 0 1 N N N 116.938 89.900 1.760 -3.957 -0.032 0.744 H1 S2T 16 S2T H2 H2 H 0 1 N N N 117.901 87.631 1.914 -4.156 2.244 -0.174 H2 S2T 17 S2T H3 H3 H 0 1 N N N 118.914 86.892 4.039 -2.156 3.417 -1.001 H3 S2T 18 S2T H4 H4 H 0 1 N N N 118.950 88.377 5.996 0.043 2.314 -0.915 H4 S2T 19 S2T H5 H5 H 0 1 N N N 118.458 91.878 5.962 0.686 -0.776 0.907 H5 S2T 20 S2T H6 H6 H 0 1 N N N 121.235 90.763 9.470 4.767 1.082 1.320 H6 S2T 21 S2T H7 H7 H 0 1 N N N 120.176 89.344 9.166 4.263 1.776 -0.240 H7 S2T 22 S2T H8 H8 H 0 1 N N N 121.508 89.731 8.026 3.596 2.422 1.279 H8 S2T 23 S2T H9 H9 H 0 1 N N N 115.347 92.180 7.379 0.158 -2.606 -2.200 H9 S2T 24 # 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 S2T C01 C02 DOUB Y N 1 S2T C01 C06 SING Y N 2 S2T C02 C03 SING Y N 3 S2T CL C06 SING N N 4 S2T C06 C05 DOUB Y N 5 S2T C03 C04 DOUB Y N 6 S2T C05 C04 SING Y N 7 S2T C05 C07 SING N N 8 S2T C07 C09 SING N N 9 S2T C07 O08 SING N N 10 S2T C09 O15 DOUB N N 11 S2T C09 O14 SING N N 12 S2T O08 C10 SING N N 13 S2T C10 O11 DOUB N N 14 S2T C10 C12 SING N N 15 S2T C01 H1 SING N N 16 S2T C02 H2 SING N N 17 S2T C03 H3 SING N N 18 S2T C04 H4 SING N N 19 S2T C07 H5 SING N N 20 S2T C12 H6 SING N N 21 S2T C12 H7 SING N N 22 S2T C12 H8 SING N N 23 S2T O14 H9 SING N N 24 # 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 S2T SMILES ACDLabs 12.01 "Clc1ccccc1C(OC(=O)C)C(=O)O" S2T InChI InChI 1.03 "InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)/t9-/m0/s1" S2T InChIKey InChI 1.03 KCSVPDYDUYOIJU-VIFPVBQESA-N S2T SMILES_CANONICAL CACTVS 3.385 "CC(=O)O[C@H](C(O)=O)c1ccccc1Cl" S2T SMILES CACTVS 3.385 "CC(=O)O[CH](C(O)=O)c1ccccc1Cl" S2T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)O[C@@H](c1ccccc1Cl)C(=O)O" S2T SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)OC(c1ccccc1Cl)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 S2T "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid" S2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetyloxy-2-(2-chlorophenyl)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 S2T "Create component" 2014-01-23 PDBJ S2T "Initial release" 2014-07-23 RCSB #