data_APG # _chem_comp.id APG _chem_comp.name "ATROLACTIC ACID (2-PHENYL-LACTIC ACID)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 SAA _chem_comp.formula_weight 166.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MNS _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 APG C1 C1 C 0 1 Y N N 32.476 3.349 15.626 -1.115 -0.615 2.487 C1 APG 1 APG C2 C2 C 0 1 Y N N 31.244 3.467 16.292 -1.197 -0.296 1.144 C2 APG 2 APG C3 C3 C 0 1 Y N N 31.052 4.456 17.252 -0.105 0.248 0.496 C3 APG 3 APG C4 C4 C 0 1 Y N N 32.104 5.335 17.559 1.070 0.469 1.188 C4 APG 4 APG C5 C5 C 0 1 Y N N 33.328 5.216 16.899 1.151 0.154 2.532 C5 APG 5 APG C6 C6 C 0 1 Y N N 33.517 4.227 15.935 0.058 -0.389 3.181 C6 APG 6 APG C12 C12 C 0 1 N N S 29.702 4.477 18.016 -0.194 0.596 -0.967 C12 APG 7 APG O17 O17 O 0 1 N N N 28.681 3.644 17.470 -1.540 0.948 -1.292 O17 APG 8 APG C13 C13 C 0 1 N N N 29.124 5.882 18.347 0.226 -0.592 -1.792 C13 APG 9 APG C14 C14 C 0 1 N N N 30.162 3.886 19.361 0.728 1.778 -1.268 C14 APG 10 APG O14 O14 O 0 1 N N N 29.835 6.773 18.807 -0.546 -1.087 -2.578 O14 APG 11 APG O15 O15 O 0 1 N N N 27.919 6.057 18.178 1.460 -1.101 -1.655 O15 APG 12 APG H1 H1 H 0 1 N N N 32.625 2.568 14.861 -1.968 -1.041 2.994 H1 APG 13 APG H2 H2 H 0 1 N N N 30.417 2.774 16.058 -2.114 -0.473 0.602 H2 APG 14 APG H4 H4 H 0 1 N N N 31.968 6.121 18.320 1.924 0.895 0.681 H4 APG 15 APG H5 H5 H 0 1 N N N 34.151 5.908 17.141 2.068 0.331 3.074 H5 APG 16 APG H6 H6 H 0 1 N N N 34.487 4.139 15.418 0.122 -0.638 4.230 H6 APG 17 APG HO17 HO17 H 0 0 N N N 27.854 3.656 17.937 -2.088 0.177 -1.088 HO17 APG 18 APG H141 1H14 H 0 0 N N N 29.191 3.901 19.910 1.755 1.509 -1.020 H141 APG 19 APG H142 2H14 H 0 0 N N N 30.680 2.900 19.310 0.664 2.030 -2.326 H142 APG 20 APG H143 3H14 H 0 0 N N N 31.014 4.405 19.858 0.424 2.638 -0.671 H143 APG 21 APG HO15 HO15 H 0 0 N N N 27.565 6.915 18.380 1.731 -1.864 -2.184 HO15 APG 22 # 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 APG C1 C2 DOUB Y N 1 APG C1 C6 SING Y N 2 APG C1 H1 SING N N 3 APG C2 C3 SING Y N 4 APG C2 H2 SING N N 5 APG C3 C4 DOUB Y N 6 APG C3 C12 SING N N 7 APG C4 C5 SING Y N 8 APG C4 H4 SING N N 9 APG C5 C6 DOUB Y N 10 APG C5 H5 SING N N 11 APG C6 H6 SING N N 12 APG C12 O17 SING N N 13 APG C12 C13 SING N N 14 APG C12 C14 SING N N 15 APG O17 HO17 SING N N 16 APG C13 O14 DOUB N N 17 APG C13 O15 SING N N 18 APG C14 H141 SING N N 19 APG C14 H142 SING N N 20 APG C14 H143 SING N N 21 APG O15 HO15 SING N N 22 # 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 APG SMILES ACDLabs 10.04 "O=C(O)C(O)(c1ccccc1)C" APG SMILES_CANONICAL CACTVS 3.341 "C[C@@](O)(C(O)=O)c1ccccc1" APG SMILES CACTVS 3.341 "C[C](O)(C(O)=O)c1ccccc1" APG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](c1ccccc1)(C(=O)O)O" APG SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccccc1)(C(=O)O)O" APG InChI InChI 1.03 "InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1" APG InChIKey InChI 1.03 NWCHELUCVWSRRS-VIFPVBQESA-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 APG "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxy-2-phenylpropanoic acid" APG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-2-phenyl-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 APG "Create component" 1999-07-08 EBI APG "Modify descriptor" 2011-06-04 RCSB #