data_RMN # _chem_comp.id RMN _chem_comp.name "(R)-MANDELIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 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 ? _chem_comp.formula_weight 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMN _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 1MDL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 RMN C1 C1 C 0 1 Y N N 36.715 2.157 17.659 0.136 0.370 0.404 C1 RMN 1 RMN C2 C2 C 0 1 Y N N 38.053 1.974 17.343 -0.939 0.812 1.151 C2 RMN 2 RMN C3 C3 C 0 1 Y N N 38.954 2.995 17.556 -1.073 0.419 2.470 C3 RMN 3 RMN C4 C4 C 0 1 Y N N 38.529 4.209 18.075 -0.131 -0.415 3.041 C4 RMN 4 RMN C5 C5 C 0 1 Y N N 37.202 4.408 18.410 0.944 -0.857 2.294 C5 RMN 5 RMN C6 C6 C 0 1 Y N N 36.302 3.379 18.201 1.075 -0.468 0.974 C6 RMN 6 RMN C7 C7 C 0 1 N N R 35.667 1.034 17.416 0.282 0.799 -1.032 C7 RMN 7 RMN C10 C10 C 0 1 N N N 34.686 0.955 18.579 -0.420 -0.190 -1.925 C10 RMN 8 RMN O8 O8 O 0 1 N N N 36.260 -0.264 17.094 1.668 0.849 -1.376 O8 RMN 9 RMN O11 O11 O 0 1 N N N 34.022 1.948 18.730 0.201 -0.791 -2.769 O11 RMN 10 RMN O12 O12 O 0 1 N N N 34.642 -0.032 19.285 -1.738 -0.405 -1.783 O12 RMN 11 RMN H2 H2 H 0 1 N N N 38.400 1.015 16.922 -1.676 1.464 0.705 H2 RMN 12 RMN H3 H3 H 0 1 N N N 40.018 2.840 17.310 -1.914 0.765 3.053 H3 RMN 13 RMN H4 H4 H 0 1 N N N 39.255 5.026 18.223 -0.235 -0.721 4.072 H4 RMN 14 RMN H5 H5 H 0 1 N N N 36.867 5.369 18.835 1.680 -1.509 2.741 H5 RMN 15 RMN H6 H6 H 0 1 N N N 35.243 3.534 18.469 1.916 -0.813 0.391 H6 RMN 16 RMN H7 H7 H 0 1 N N N 35.097 1.318 16.500 -0.161 1.786 -1.164 H7 RMN 17 RMN HO8 HO8 H 0 1 N N N 35.619 -0.950 16.945 2.021 -0.041 -1.246 HO8 RMN 18 RMN HO2 HO2 H 0 1 N N N 34.030 -0.081 20.010 -2.189 -1.040 -2.356 HO2 RMN 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 RMN C1 C2 DOUB Y N 1 RMN C1 C6 SING Y N 2 RMN C1 C7 SING N N 3 RMN C2 C3 SING Y N 4 RMN C2 H2 SING N N 5 RMN C3 C4 DOUB Y N 6 RMN C3 H3 SING N N 7 RMN C4 C5 SING Y N 8 RMN C4 H4 SING N N 9 RMN C5 C6 DOUB Y N 10 RMN C5 H5 SING N N 11 RMN C6 H6 SING N N 12 RMN C7 C10 SING N N 13 RMN C7 O8 SING N N 14 RMN C7 H7 SING N N 15 RMN C10 O11 DOUB N N 16 RMN C10 O12 SING N N 17 RMN O8 HO8 SING N N 18 RMN O12 HO2 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 RMN SMILES ACDLabs 10.04 "O=C(O)C(O)c1ccccc1" RMN SMILES_CANONICAL CACTVS 3.341 "O[C@@H](C(O)=O)c1ccccc1" RMN SMILES CACTVS 3.341 "O[CH](C(O)=O)c1ccccc1" RMN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C(=O)O)O" RMN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)O)O" RMN InChI InChI 1.03 "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1" RMN InChIKey InChI 1.03 IWYDHOAUDWTVEP-SSDOTTSWSA-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 RMN "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-hydroxy(phenyl)ethanoic acid" RMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-2-phenyl-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 RMN "Create component" 1999-07-08 RCSB RMN "Modify descriptor" 2011-06-04 RCSB #