data_SIN
# 
_chem_comp.id                                    SIN 
_chem_comp.name                                  "SUCCINIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H6 O4" 
_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                    2009-01-07 
_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                        118.088 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     SIN 
_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        3BIF 
_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 
SIN C1  C1  C 0 1 N N N -28.983 -83.437 58.414 0.045  0.000  1.903  C1  SIN 1  
SIN O1  O1  O 0 1 N N N -30.100 -83.363 58.885 1.246  0.000  2.037  O1  SIN 2  
SIN O2  O2  O 0 1 N N N -28.833 -83.518 57.206 -0.750 0.000  2.984  O2  SIN 3  
SIN C2  C2  C 0 1 N N N -27.760 -83.413 59.351 -0.558 0.000  0.522  C2  SIN 4  
SIN C3  C3  C 0 1 N N N -26.685 -84.391 58.850 0.558  0.000  -0.522 C3  SIN 5  
SIN C4  C4  C 0 1 N N N -25.455 -84.308 59.773 -0.045 0.000  -1.903 C4  SIN 6  
SIN O3  O3  O 0 1 N N N -24.380 -84.789 59.414 -1.246 0.000  -2.037 O3  SIN 7  
SIN O4  O4  O 0 1 N Y N -25.550 -83.764 60.861 0.750  0.000  -2.984 O4  SIN 8  
SIN HO2 HO2 H 0 1 N N N -27.959 -83.575 56.837 -0.362 0.000  3.870  HO2 SIN 9  
SIN H21 1H2 H 0 1 N N N -27.356 -82.382 59.481 -1.174 -0.890 0.395  H21 SIN 10 
SIN H22 2H2 H 0 1 N N N -28.043 -83.613 60.410 -1.174 0.890  0.395  H22 SIN 11 
SIN H31 1H3 H 0 1 N N N -27.072 -85.432 58.753 1.174  0.890  -0.395 H31 SIN 12 
SIN H32 2H3 H 0 1 N N N -26.423 -84.220 57.779 1.174  -0.890 -0.395 H32 SIN 13 
SIN HO4 HO4 H 0 1 N N N -24.791 -83.712 61.430 0.362  0.000  -3.870 HO4 SIN 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 
SIN C1 O1  DOUB N N 1  
SIN C1 O2  SING N N 2  
SIN C1 C2  SING N N 3  
SIN O2 HO2 SING N N 4  
SIN C2 C3  SING N N 5  
SIN C2 H21 SING N N 6  
SIN C2 H22 SING N N 7  
SIN C3 C4  SING N N 8  
SIN C3 H31 SING N N 9  
SIN C3 H32 SING N N 10 
SIN C4 O3  DOUB N N 11 
SIN C4 O4  SING N N 12 
SIN O4 HO4 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 
SIN SMILES           ACDLabs              10.04 "O=C(O)CCC(=O)O"                                                
SIN InChI            InChI                1.02b "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" 
SIN InChIKey         InChI                1.02b KDYFGRWQOYBRFD-AOTPWWKUCA                                       
SIN SMILES_CANONICAL CACTVS               3.341 "OC(=O)CCC(O)=O"                                                
SIN SMILES           CACTVS               3.341 "OC(=O)CCC(O)=O"                                                
SIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(=O)O"                                              
SIN SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=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 
SIN "SYSTEMATIC NAME" ACDLabs              10.04 "butanedioic acid" 
SIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "butanedioic acid" 
# 
