data_TTN
# 
_chem_comp.id                                    TTN 
_chem_comp.name                                  TARTRONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2000-02-16 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        118.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTN 
_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        1EFL 
_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 
TTN C1  C1  C 0  1 N N N 30.058 -24.947 -0.869 -1.234 -0.198 0.011  C1  TTN 1  
TTN C2  C2  C 0  1 N N N 29.902 -23.424 -0.893 0.007  0.373  0.648  C2  TTN 2  
TTN C3  C3  C 0  1 N N N 31.136 -22.768 -0.290 1.227  -0.239 0.009  C3  TTN 3  
TTN O1  O1  O 0  1 N N N 29.736 -25.598 0.124  -2.012 0.558  -0.659 O1  TTN 4  
TTN O2  O2  O -1 1 N N N 30.519 -25.541 -1.852 -1.506 -1.436 0.143  O2  TTN 5  
TTN O3  O3  O 0  1 N N N 28.737 -23.019 -0.160 0.031  1.790  0.459  O3  TTN 6  
TTN O4  O4  O 0  1 N N N 32.080 -22.429 -1.021 2.078  0.504  -0.581 O4  TTN 7  
TTN O5  O5  O -1 1 N N N 31.197 -22.578 0.934  1.407  -1.500 0.059  O5  TTN 8  
TTN H2  H2  H 0  1 N N N 29.786 -23.100 -1.953 0.004  0.149  1.715  H2  TTN 9  
TTN HO3 HO3 H 0  1 N N N 28.640 -22.074 -0.174 0.032  1.944  -0.495 HO3 TTN 10 
# 
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 
TTN C1 C2  SING N N 1 
TTN C1 O1  DOUB N N 2 
TTN C1 O2  SING N N 3 
TTN C2 C3  SING N N 4 
TTN C2 O3  SING N N 5 
TTN C2 H2  SING N N 6 
TTN C3 O4  DOUB N N 7 
TTN C3 O5  SING N N 8 
TTN O3 HO3 SING N N 9 
# 
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 
TTN SMILES           ACDLabs              10.04 "[O-]C(=O)C(O)C([O-])=O"                                    
TTN SMILES_CANONICAL CACTVS               3.341 "OC(C([O-])=O)C([O-])=O"                                    
TTN SMILES           CACTVS               3.341 "OC(C([O-])=O)C([O-])=O"                                    
TTN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)[O-])(C(=O)[O-])O"                                  
TTN SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)[O-])(C(=O)[O-])O"                                  
TTN InChI            InChI                1.03  "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2" 
TTN InChIKey         InChI                1.03  ROBFUDYVXSDBQM-UHFFFAOYSA-L                                 
# 
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 
TTN "SYSTEMATIC NAME" ACDLabs              10.04 hydroxypropanedioate   
TTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-hydroxypropanedioate 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TTN "Create component"  2000-02-16 PDBJ 
TTN "Modify descriptor" 2011-06-04 RCSB 
# 
