data_MLT
# 
_chem_comp.id                                    MLT 
_chem_comp.name                                  "MALATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C4 H5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        133.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MLT 
_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        1AMZ 
_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 
MLT C1  C1  C 0  1 N N N 14.432 -5.674 -1.950 -1.892 -0.257 0.083  C1  MLT 1  
MLT O1  O1  O 0  1 N N N 13.237 -5.424 -2.115 -2.686 0.408  -0.562 O1  MLT 2  
MLT O2  O2  O -1 1 N N N 15.308 -5.430 -2.798 -2.220 -1.349 0.515  O2  MLT 3  
MLT C2  C2  C 0  1 N N R 14.937 -6.163 -0.619 -0.505 0.272  0.344  C2  MLT 4  
MLT O3  O3  O 0  1 N N N 16.152 -6.883 -0.764 -0.401 1.605  -0.159 O3  MLT 5  
MLT C3  C3  C 0  1 N N N 13.803 -6.916 0.072  0.521  -0.620 -0.359 C3  MLT 6  
MLT C4  C4  C 0  1 N N N 13.363 -8.258 -0.471 1.912  -0.165 0.002  C4  MLT 7  
MLT O4  O4  O 0  1 N N N 13.848 -8.696 -1.549 2.066  0.775  0.745  O4  MLT 8  
MLT O5  O5  O 0  1 N N N 12.584 -8.908 0.281  2.979  -0.805 -0.502 O5  MLT 9  
MLT H2  H2  H 0  1 N N N 15.216 -5.316 0.050  -0.313 0.272  1.417  H2  MLT 10 
MLT HO3 HO3 H 0  1 N N N 16.470 -7.191 0.076  -0.578 1.561  -1.108 HO3 MLT 11 
MLT H31 1H3 H 0  1 N N N 14.059 -7.034 1.150  0.382  -1.653 -0.041 H31 MLT 12 
MLT H32 2H3 H 0  1 N N N 12.913 -6.246 0.129  0.384  -0.550 -1.438 H32 MLT 13 
MLT HO5 HO5 H 0  1 N N N 12.307 -9.750 -0.059 3.871  -0.514 -0.270 HO5 MLT 14 
# 
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 
MLT C1 O1  DOUB N N 1  
MLT C1 O2  SING N N 2  
MLT C1 C2  SING N N 3  
MLT C2 O3  SING N N 4  
MLT C2 C3  SING N N 5  
MLT C2 H2  SING N N 6  
MLT O3 HO3 SING N N 7  
MLT C3 C4  SING N N 8  
MLT C3 H31 SING N N 9  
MLT C3 H32 SING N N 10 
MLT C4 O4  DOUB N N 11 
MLT C4 O5  SING N N 12 
MLT O5 HO5 SING N N 13 
# 
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 
MLT SMILES           ACDLabs              10.04 [O-]C(=O)C(O)CC(=O)O                                                                     
MLT InChI            InChI                1.02b InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H5O5/h6H/q-1 
MLT InChIKey         InChI                1.02b BJEPYKJPYRNKOW-NNNYVUNADK                                                                
MLT SMILES_CANONICAL CACTVS               3.341 O[C@H](CC(O)=O)C([O-])=O                                                                 
MLT SMILES           CACTVS               3.341 O[CH](CC(O)=O)C([O-])=O                                                                  
MLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](C(=O)[O-])O)C(=O)O                                                               
MLT SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])O)C(=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 
MLT "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-3-carboxy-2-hydroxypropanoate 
MLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2,4-dihydroxy-4-oxo-butanoate 
# 
