data_FMR
# 
_chem_comp.id                                    FMR 
_chem_comp.name                                  FUMARATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     1999-11-17 
_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                        114.056 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMR 
_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        1QLB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FMR C4  C4  C 0  1 N N N 9.249  42.883 13.474 1.904  0.012  0.002  C4  FMR 1  
FMR C3  C3  C 0  1 N N N 10.193 41.983 14.300 0.494  0.454  0.001  C3  FMR 2  
FMR C2  C2  C 0  1 N N N 11.586 42.085 14.223 -0.494 -0.454 0.000  C2  FMR 3  
FMR C1  C1  C 0  1 N N N 12.505 41.188 15.029 -1.904 -0.012 0.000  C1  FMR 4  
FMR O4A O4A O -1 1 N N N 8.004  42.672 13.648 2.804  0.839  -0.002 O4A FMR 5  
FMR O4B O4B O 0  1 N N N 9.700  43.748 12.691 2.170  -1.181 0.001  O4B FMR 6  
FMR O1A O1A O -1 1 N N N 13.163 41.664 15.935 -2.804 -0.839 -0.001 O1A FMR 7  
FMR O1B O1B O 0  1 N N N 12.859 40.080 14.513 -2.170 1.181  0.001  O1B FMR 8  
FMR H3  H3  H 0  1 N N N 9.844  41.205 15.000 0.259  1.508  0.002  H3  FMR 9  
FMR H2  H2  H 0  1 N N N 11.955 42.863 13.534 -0.259 -1.508 -0.001 H2  FMR 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 
FMR C4 C3  SING N N 1 
FMR C4 O4A SING N N 2 
FMR C4 O4B DOUB N N 3 
FMR C3 C2  DOUB N E 4 
FMR C3 H3  SING N N 5 
FMR C2 C1  SING N N 6 
FMR C2 H2  SING N N 7 
FMR C1 O1A SING N N 8 
FMR C1 O1B DOUB 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 
FMR SMILES           ACDLabs              10.04 [O-]C(=O)\C=C\C([O-])=O                                                    
FMR InChI            InChI                1.02b InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+/fC4H2O4/q-2 
FMR InChIKey         InChI                1.02b VZCYOOQTPOCHFL-QLOODECJDG                                                  
FMR SMILES_CANONICAL CACTVS               3.341 [O-]C(=O)\C=C\C([O-])=O                                                    
FMR SMILES           CACTVS               3.341 [O-]C(=O)C=CC([O-])=O                                                      
FMR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=C\C(=O)[O-])/C(=O)[O-]                                                  
FMR 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 
FMR "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-but-2-enedioate 
FMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-but-2-enedioate  
# 
