data_DLA
# 
_chem_comp.id                                    DLA 
_chem_comp.name                                  "D-LACTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 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                      LAC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        90.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DLA 
_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        1QH9 
_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 
DLA O1  O1  O 0 1 N N N 18.889 12.559 14.330 -1.216 0.365  -1.006 O1  DLA 1  
DLA O2  O2  O 0 1 N N N 19.879 12.338 12.391 0.815  -0.202 -1.663 O2  DLA 2  
DLA O3  O3  O 0 1 N N N 22.231 12.734 13.511 -0.964 -0.188 1.526  O3  DLA 3  
DLA C1  C1  C 0 1 N N N 19.866 12.709 13.576 -0.123 -0.059 -0.715 C1  DLA 4  
DLA C2  C2  C 0 1 N N R 21.111 13.393 14.118 0.185  -0.428 0.713  C2  DLA 5  
DLA C3  C3  C 0 1 N N N 21.185 13.303 15.647 1.353  0.421  1.218  C3  DLA 6  
DLA HO2 HO2 H 0 1 N N N 20.625 12.452 11.814 0.617  0.034  -2.579 HO2 DLA 7  
DLA HO3 HO3 H 0 1 N N N 23.008 13.161 13.849 -1.168 0.753  1.451  HO3 DLA 8  
DLA H2  H2  H 0 1 N N N 21.099 14.480 13.873 0.454  -1.483 0.765  H2  DLA 9  
DLA H31 1H3 H 0 1 N N N 20.314 13.815 16.118 1.577  0.154  2.251  H31 DLA 10 
DLA H32 2H3 H 0 1 N N N 21.278 12.247 15.993 2.230  0.239  0.597  H32 DLA 11 
DLA H33 3H3 H 0 1 N N N 22.153 13.694 16.036 1.084  1.476  1.165  H33 DLA 12 
# 
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 
DLA O1 C1  DOUB N N 1  
DLA O2 C1  SING N N 2  
DLA O2 HO2 SING N N 3  
DLA O3 C2  SING N N 4  
DLA O3 HO3 SING N N 5  
DLA C1 C2  SING N N 6  
DLA C2 C3  SING N N 7  
DLA C2 H2  SING N N 8  
DLA C3 H31 SING N N 9  
DLA C3 H32 SING N N 10 
DLA C3 H33 SING N N 11 
# 
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 
DLA SMILES           ACDLabs              10.04 O=C(O)C(O)C                                                   
DLA InChI            InChI                1.02b InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H 
DLA InChIKey         InChI                1.02b JVTAAEKCZFNVCJ-FIXCMCSDDF                                     
DLA SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)C(O)=O                                              
DLA SMILES           CACTVS               3.341 C[CH](O)C(O)=O                                                
DLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)O                                               
DLA SMILES           "OpenEye OEToolkits" 1.5.0 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 
DLA "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxypropanoic acid" 
DLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxypropanoic acid" 
# 
