data_LAC
# 
_chem_comp.id                                    LAC 
_chem_comp.name                                  "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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         DLA 
_chem_comp.formula_weight                        90.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAC 
_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        1AXD 
_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 
LAC C1  C1  C 0 1 N N N -2.208 12.436 7.405 -0.123 -0.059 -0.715 C1  LAC 1  
LAC C2  C2  C 0 1 N N R -3.016 11.494 6.661 0.185  -0.428 0.713  C2  LAC 2  
LAC C3  C3  C 0 1 N N N -4.132 12.228 5.932 1.353  0.421  1.218  C3  LAC 3  
LAC O1  O1  O 0 1 N N N -1.599 12.041 8.378 -1.216 0.365  -1.006 O1  LAC 4  
LAC O2  O2  O 0 1 N N N -2.221 10.787 5.697 -0.964 -0.188 1.526  O2  LAC 5  
LAC OXT OXT O 0 1 N Y N -1.810 13.827 6.749 0.815  -0.202 -1.663 OXT LAC 6  
LAC H2  H2  H 0 1 N N N -3.447 10.764 7.385 0.454  -1.483 0.765  H2  LAC 7  
LAC H31 1H3 H 0 1 N N N -4.754 11.502 5.358 1.577  0.154  2.251  H31 LAC 8  
LAC H32 2H3 H 0 1 N N N -4.746 12.849 6.625 2.230  0.239  0.597  H32 LAC 9  
LAC H33 3H3 H 0 1 N N N -3.740 13.046 5.283 1.084  1.476  1.165  H33 LAC 10 
LAC HO2 HO2 H 0 1 N N N -2.751 10.168 5.208 -1.168 0.753  1.451  HO2 LAC 11 
LAC HXT HXT H 0 1 N N N -1.279 14.445 7.237 0.617  0.034  -2.579 HXT LAC 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 
LAC C1  C2  SING N N 1  
LAC C1  O1  DOUB N N 2  
LAC C1  OXT SING N N 3  
LAC C2  C3  SING N N 4  
LAC C2  O2  SING N N 5  
LAC C2  H2  SING N N 6  
LAC C3  H31 SING N N 7  
LAC C3  H32 SING N N 8  
LAC C3  H33 SING N N 9  
LAC O2  HO2 SING N N 10 
LAC OXT HXT 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 
LAC SMILES           ACDLabs              10.04 O=C(O)C(O)C                                                   
LAC InChI            InChI                1.02b InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H 
LAC InChIKey         InChI                1.02b JVTAAEKCZFNVCJ-FIXCMCSDDF                                     
LAC SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)C(O)=O                                              
LAC SMILES           CACTVS               3.341 C[CH](O)C(O)=O                                                
LAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)O                                               
LAC 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 
LAC "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxypropanoic acid" 
LAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxypropanoic acid" 
# 
