data_LOF
# 
_chem_comp.id                                    LOF 
_chem_comp.name                                  "3-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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      HFA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        166.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LOF 
_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        ? 
_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 
LOF C1    C1    C 0 1 N N N -1.016 29.492 -8.258  -0.124 0.081  2.744  C1    LOF 1  
LOF O1    O1    O 0 1 N N N -0.240 30.337 -7.757  0.835  0.080  3.477  O1    LOF 2  
LOF O2    O2    O 0 1 N N N -0.737 28.352 -8.692  -1.337 -0.231 3.227  O2    LOF 3  
LOF C2    C2    C 0 1 N N S -2.496 29.735 -8.525  0.038  0.435  1.288  C2    LOF 4  
LOF O3    O3    O 0 1 N N N -3.143 29.951 -7.521  1.411  0.727  1.020  O3    LOF 5  
LOF C3    C3    C 0 1 N N N -2.697 30.808 -9.604  -0.410 -0.744 0.424  C3    LOF 6  
LOF "C1'" "C1'" C 0 1 Y N N -2.478 30.181 -10.942 -0.246 -0.391 -1.031 "C1'" LOF 7  
LOF "C2'" "C2'" C 0 1 Y N N -1.230 30.390 -11.576 0.942  -0.666 -1.680 "C2'" LOF 8  
LOF "C3'" "C3'" C 0 1 Y N N -0.948 29.873 -12.854 1.092  -0.342 -3.016 "C3'" LOF 9  
LOF "C4'" "C4'" C 0 1 Y N N -1.896 29.108 -13.544 0.052  0.257  -3.702 "C4'" LOF 10 
LOF "C5'" "C5'" C 0 1 Y N N -3.143 28.879 -12.939 -1.136 0.531  -3.054 "C5'" LOF 11 
LOF "C6'" "C6'" C 0 1 Y N N -3.409 29.429 -11.685 -1.287 0.203  -1.719 "C6'" LOF 12 
LOF HO2   HO2   H 0 1 N N N -1.325 27.710 -9.072  -1.442 -0.458 4.161  HO2   LOF 13 
LOF H2    H2    H 0 1 N N N -2.906 28.778 -8.924  -0.570 1.308  1.056  H2    LOF 14 
LOF HO3   HO3   H 0 1 N N N -4.065 30.102 -7.687  1.914  -0.069 1.239  HO3   LOF 15 
LOF H31   1H3   H 0 1 N N N -3.687 31.313 -9.525  0.199  -1.618 0.656  H31   LOF 16 
LOF H32   2H3   H 0 1 N N N -2.054 31.704 -9.441  -1.457 -0.967 0.628  H32   LOF 17 
LOF "H2'" "H2'" H 0 1 N N N -0.451 30.974 -11.057 1.754  -1.134 -1.144 "H2'" LOF 18 
LOF "H3'" "H3'" H 0 1 N N N 0.031  30.070 -13.322 2.021  -0.556 -3.522 "H3'" LOF 19 
LOF "H4'" "H4'" H 0 1 N N N -1.665 28.695 -14.540 0.170  0.511  -4.745 "H4'" LOF 20 
LOF "H5'" "H5'" H 0 1 N N N -3.910 28.270 -13.446 -1.948 1.000  -3.590 "H5'" LOF 21 
LOF "H6'" "H6'" H 0 1 N N N -4.411 29.259 -11.257 -2.217 0.418  -1.213 "H6'" LOF 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 
LOF C1    O1    DOUB N N 1  
LOF C1    O2    SING N N 2  
LOF C1    C2    SING N N 3  
LOF O2    HO2   SING N N 4  
LOF C2    O3    SING N N 5  
LOF C2    C3    SING N N 6  
LOF C2    H2    SING N N 7  
LOF O3    HO3   SING N N 8  
LOF C3    "C1'" SING N N 9  
LOF C3    H31   SING N N 10 
LOF C3    H32   SING N N 11 
LOF "C1'" "C2'" DOUB Y N 12 
LOF "C1'" "C6'" SING Y N 13 
LOF "C2'" "C3'" SING Y N 14 
LOF "C2'" "H2'" SING N N 15 
LOF "C3'" "C4'" DOUB Y N 16 
LOF "C3'" "H3'" SING N N 17 
LOF "C4'" "C5'" SING Y N 18 
LOF "C4'" "H4'" SING N N 19 
LOF "C5'" "C6'" DOUB Y N 20 
LOF "C5'" "H5'" SING N N 21 
LOF "C6'" "H6'" 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 
LOF SMILES           ACDLabs              10.04 O=C(O)C(O)Cc1ccccc1                                                                     
LOF InChI            InChI                1.02b InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H 
LOF InChIKey         InChI                1.02b VOXXWSYKYCBWHO-KMJKUPBBDH                                                               
LOF SMILES_CANONICAL CACTVS               3.341 O[C@@H](Cc1ccccc1)C(O)=O                                                                
LOF SMILES           CACTVS               3.341 O[CH](Cc1ccccc1)C(O)=O                                                                  
LOF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)O                                                              
LOF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(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 
LOF "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-hydroxy-3-phenylpropanoic acid"  
LOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-3-phenyl-propanoic acid" 
# 
