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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1/f/h10H 
APG InChIKey         InChI                1.02b NWCHELUCVWSRRS-DXYXSKIKDD                                                             
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                                                                 
# 
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" 
# 
