data_FUM
# 
_chem_comp.id                                    FUM 
_chem_comp.name                                  "FUMARIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H4 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                    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                        116.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FUM 
_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        1E39 
_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 
FUM O1  O1  O 0 1 N N N 28.649 28.742 73.274 -0.823 0.000 2.925  O1  FUM 1  
FUM C2  C2  C 0 1 N N N 28.265 29.781 73.765 0.053  0.000 1.901  C2  FUM 2  
FUM O3  O3  O 0 1 N N N 27.286 30.514 73.228 1.247  0.000 2.125  O3  FUM 3  
FUM C4  C4  C 0 1 N N N 29.108 30.488 74.752 -0.436 0.000 0.509  C4  FUM 4  
FUM C5  C5  C 0 1 N N N 28.782 31.790 74.906 0.436  0.000 -0.509 C5  FUM 5  
FUM C6  C6  C 0 1 N N N 29.166 32.453 76.170 -0.053 0.000 -1.901 C6  FUM 6  
FUM O7  O7  O 0 1 N N N 30.409 32.893 76.225 -1.247 0.000 -2.125 O7  FUM 7  
FUM O8  O8  O 0 1 N N N 28.289 32.853 76.920 0.823  0.000 -2.925 O8  FUM 8  
FUM HO1 HO1 H 0 1 N N N 29.345 28.220 73.655 -0.502 0.000 3.837  HO1 FUM 9  
FUM H4  H4  H 0 1 N N N 29.937 30.065 75.343 -1.498 0.000 0.311  H4  FUM 10 
FUM H5  H5  H 0 1 N N N 28.247 32.271 74.069 1.498  0.000 -0.311 H5  FUM 11 
FUM HO8 HO8 H 0 1 N N N 28.535 33.279 77.732 0.502  0.000 -3.837 HO8 FUM 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 
FUM O1 C2  SING N N 1  
FUM O1 HO1 SING N N 2  
FUM C2 O3  DOUB N N 3  
FUM C2 C4  SING N N 4  
FUM C4 C5  DOUB N E 5  
FUM C4 H4  SING N N 6  
FUM C5 C6  SING N N 7  
FUM C5 H5  SING N N 8  
FUM C6 O7  DOUB N N 9  
FUM C6 O8  SING N N 10 
FUM O8 HO8 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 
FUM SMILES           ACDLabs              10.04 O=C(O)\C=C\C(=O)O                                                  
FUM InChI            InChI                1.02b InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H 
FUM InChIKey         InChI                1.02b VZCYOOQTPOCHFL-KHGLRPAFDO                                          
FUM SMILES_CANONICAL CACTVS               3.341 OC(=O)\C=C\C(O)=O                                                  
FUM SMILES           CACTVS               3.341 OC(=O)C=CC(O)=O                                                    
FUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=CC(=O)O)C(=O)O                                                  
FUM 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 
FUM "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-but-2-enedioic acid" 
FUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "but-2-enedioic acid"      
# 
