data_47E # _chem_comp.id 47E _chem_comp.name "(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 186.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47E _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 4Y54 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 47E C4 C1 C 0 1 Y N N -18.642 8.796 -13.665 -1.171 2.268 0.158 C4 47E 1 47E C5 C2 C 0 1 Y N N -17.787 8.860 -12.578 -2.165 1.341 -0.100 C5 47E 2 47E C6 C3 C 0 1 Y N N -17.728 7.783 -11.720 -1.877 -0.011 -0.055 C6 47E 3 47E C7 C4 C 0 1 Y N N -18.476 6.649 -11.927 -0.595 -0.435 0.247 C7 47E 4 47E CL CL1 CL 0 0 N N N -16.719 7.863 -10.314 -3.124 -1.175 -0.378 CL 47E 5 47E C3 C5 C 0 1 Y N N -19.415 7.668 -13.876 0.110 1.844 0.454 C3 47E 6 47E C2 C6 C 0 1 Y N N -19.333 6.585 -13.010 0.397 0.492 0.504 C2 47E 7 47E C1 C7 C 0 1 N N R -20.169 5.342 -13.215 1.795 0.030 0.827 C1 47E 8 47E O2 O1 O 0 1 N N N -19.318 4.210 -13.089 1.733 -1.176 1.591 O2 47E 9 47E C C8 C 0 1 N N N -21.236 5.301 -12.130 2.548 -0.224 -0.453 C 47E 10 47E O O2 O 0 1 N N N -22.140 6.120 -12.071 2.909 -1.344 -0.730 O 47E 11 47E O1 O3 O 0 1 N N N -21.063 4.334 -11.267 2.819 0.793 -1.286 O1 47E 12 47E H1 H1 H 0 1 N N N -18.706 9.629 -14.350 -1.396 3.324 0.123 H1 47E 13 47E H2 H2 H 0 1 N N N -17.179 9.736 -12.406 -3.165 1.673 -0.335 H2 47E 14 47E H3 H3 H 0 1 N N N -18.395 5.813 -11.248 -0.370 -1.491 0.282 H3 47E 15 47E H4 H4 H 0 1 N N N -20.087 7.629 -14.720 0.886 2.568 0.655 H4 47E 16 47E H5 H5 H 0 1 N N N -20.647 5.372 -14.205 2.307 0.799 1.404 H5 47E 17 47E H6 H6 H 0 1 N N N -19.825 3.417 -13.215 1.289 -1.906 1.139 H6 47E 18 47E H7 H7 H 0 1 N N N -21.742 4.376 -10.604 3.304 0.581 -2.095 H7 47E 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 47E C3 C4 DOUB Y N 1 47E C3 C2 SING Y N 2 47E C4 C5 SING Y N 3 47E C1 O2 SING N N 4 47E C1 C2 SING N N 5 47E C1 C SING N N 6 47E C2 C7 DOUB Y N 7 47E C5 C6 DOUB Y N 8 47E C O DOUB N N 9 47E C O1 SING N N 10 47E C7 C6 SING Y N 11 47E C6 CL SING N N 12 47E C4 H1 SING N N 13 47E C5 H2 SING N N 14 47E C7 H3 SING N N 15 47E C3 H4 SING N N 16 47E C1 H5 SING N N 17 47E O2 H6 SING N N 18 47E O1 H7 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 47E SMILES ACDLabs 12.01 "Clc1cc(ccc1)C(O)C(=O)O" 47E InChI InChI 1.03 "InChI=1S/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1" 47E InChIKey InChI 1.03 SAMVPMGKGGLIPF-SSDOTTSWSA-N 47E SMILES_CANONICAL CACTVS 3.385 "O[C@@H](C(O)=O)c1cccc(Cl)c1" 47E SMILES CACTVS 3.385 "O[CH](C(O)=O)c1cccc(Cl)c1" 47E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Cl)[C@H](C(=O)O)O" 47E SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Cl)C(C(=O)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 47E "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid" 47E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-(3-chlorophenyl)-2-oxidanyl-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 47E "Create component" 2015-02-11 EBI 47E "Initial release" 2016-03-02 RCSB #