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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H 
RMN InChIKey         InChI                1.02b IWYDHOAUDWTVEP-WHOHDODWDM                                                      
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                                                           
# 
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" 
# 
