data_2FT
# 
_chem_comp.id                                    2FT 
_chem_comp.name                                  "2,2-difluoropentanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 F2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-25 
_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                        168.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2FT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3LA3 
_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 
2FT O01  O01  O 0 1 N N N 0.491  36.729 24.729 3.941  -0.468 0.008  O01  2FT 1  
2FT C02  C02  C 0 1 N N N -0.581 36.055 25.310 2.767  0.180  0.058  C02  2FT 2  
2FT O03  O03  O 0 1 N N N -1.286 36.720 26.001 2.745  1.381  0.187  O03  2FT 3  
2FT C04  C04  C 0 1 N N N -0.329 34.618 25.762 1.476  -0.590 -0.046 C04  2FT 4  
2FT C05  C05  C 0 1 N N N 1.099  34.140 25.597 0.296  0.380  0.038  C05  2FT 5  
2FT C06  C06  C 0 1 N N N 1.213  33.733 24.130 -1.015 -0.402 -0.068 C06  2FT 6  
2FT F07  F07  F 0 1 N N N 0.808  34.775 23.351 -1.056 -1.081 -1.290 F07  2FT 7  
2FT F08  F08  F 0 1 N N N 0.291  32.764 23.879 -1.094 -1.325 0.981  F08  2FT 8  
2FT C09  C09  C 0 1 N N N 2.617  33.291 23.727 -2.178 0.553  0.015  C09  2FT 9  
2FT O10  O10  O 0 1 N N N 3.468  34.100 23.587 -2.034 1.709  -0.303 O10  2FT 10 
2FT O11  O11  O 0 1 N N N 2.759  32.030 23.171 -3.374 0.119  0.443  O11  2FT 11 
2FT HO01 HO01 H 0 0 N N N 0.474  37.641 24.995 4.743  0.068  0.079  HO01 2FT 12 
2FT H04  H04  H 0 1 N N N -0.582 34.554 26.831 1.444  -1.119 -0.998 H04  2FT 13 
2FT H04A H04A H 0 0 N N N -0.974 33.960 25.161 1.415  -1.309 0.771  H04A 2FT 14 
2FT H05  H05  H 0 1 N N N 1.813  34.941 25.840 0.327  0.909  0.990  H05  2FT 15 
2FT H05A H05A H 0 0 N N N 1.308  33.287 26.260 0.357  1.098  -0.779 H05A 2FT 16 
2FT HO11 HO11 H 0 0 N N N 3.590  31.977 22.713 -4.090 0.768  0.479  HO11 2FT 17 
# 
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 
2FT O01 C02  SING N N 1  
2FT C02 O03  DOUB N N 2  
2FT C02 C04  SING N N 3  
2FT C04 C05  SING N N 4  
2FT C05 C06  SING N N 5  
2FT C06 F07  SING N N 6  
2FT C06 F08  SING N N 7  
2FT C06 C09  SING N N 8  
2FT C09 O10  DOUB N N 9  
2FT C09 O11  SING N N 10 
2FT O01 HO01 SING N N 11 
2FT C04 H04  SING N N 12 
2FT C04 H04A SING N N 13 
2FT C05 H05  SING N N 14 
2FT C05 H05A SING N N 15 
2FT O11 HO11 SING N N 16 
# 
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 
2FT SMILES_CANONICAL CACTVS               3.352 "OC(=O)CCC(F)(F)C(O)=O"                                              
2FT SMILES           CACTVS               3.352 "OC(=O)CCC(F)(F)C(O)=O"                                              
2FT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(C(=O)O)(F)F)C(=O)O"                                            
2FT SMILES           "OpenEye OEToolkits" 1.7.0 "C(CC(C(=O)O)(F)F)C(=O)O"                                            
2FT InChI            InChI                1.03  "InChI=1S/C5H6F2O4/c6-5(7,4(10)11)2-1-3(8)9/h1-2H2,(H,8,9)(H,10,11)" 
2FT InChIKey         InChI                1.03  PIVAHSCRTJPWJU-UHFFFAOYSA-N                                          
# 
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 
2FT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2,2-difluoropentanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2FT "Create component"  2010-01-25 PDBJ 
2FT "Modify descriptor" 2011-06-04 RCSB 
# 
