data_FKI
# 
_chem_comp.id                                    FKI 
_chem_comp.name                                  "5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 F2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-01 
_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                         ABK 
_chem_comp.formula_weight                        167.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FKI 
_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        1DY8 
_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 
FKI N   N   N 0 1 N N N 63.008 -12.751 7.072  1.822  0.993  -0.425 N   FKI 1  
FKI CA  CA  C 0 1 N N S 64.345 -13.146 7.526  0.500  0.490  -0.027 CA  FKI 2  
FKI C   C   C 0 1 N N N 65.357 -13.102 6.311  0.568  -0.040 1.380  C   FKI 3  
FKI O   O   O 0 1 N N N 65.202 -11.838 5.648  1.598  -0.510 1.800  O   FKI 4  
FKI CB  CB  C 0 1 N N N 64.443 -14.666 7.876  0.075  -0.631 -0.976 CB  FKI 5  
FKI CG  CG  C 0 1 N N N 64.085 -15.077 9.308  0.006  -0.091 -2.406 CG  FKI 6  
FKI F1  F1  F 0 1 N N N 62.792 -15.321 9.469  -0.382 -1.118 -3.274 F1  FKI 7  
FKI F2  F2  F 0 1 N N N 64.302 -14.100 10.207 -0.926 0.949  -2.467 F2  FKI 8  
FKI CD  CD  C 0 1 N N N 66.770 -13.181 7.000  -0.636 0.014  2.256  CD  FKI 9  
FKI OE1 OE1 O 0 1 N N N 67.114 -12.410 7.885  -0.576 -0.460 3.514  OE1 FKI 10 
FKI OE2 OE2 O 0 1 N N N 67.540 -14.048 6.608  -1.671 0.486  1.835  OE2 FKI 11 
FKI H2  2H  H 0 1 N N N 62.355 -12.779 7.855  1.756  1.241  -1.401 H2  FKI 12 
FKI H1  1H  H 0 1 N N N 62.687 -13.315 6.285  2.459  0.213  -0.366 H1  FKI 13 
FKI HA  HA  H 0 1 N N N 64.555 -12.466 8.384  -0.226 1.301  -0.075 HA  FKI 14 
FKI HB2 2HB H 0 1 N N N 63.826 -15.253 7.156  0.802  -1.442 -0.928 HB2 FKI 15 
FKI HB1 1HB H 0 1 N N N 65.463 -15.039 7.626  -0.905 -1.004 -0.681 HB1 FKI 16 
FKI HG  HG  H 0 1 N N N 64.727 -15.974 9.468  0.987  0.281  -2.701 HG  FKI 17 
FKI HE1 HE1 H 0 1 N N N 67.966 -12.457 8.300  -1.358 -0.425 4.083  HE1 FKI 18 
# 
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 
FKI N   CA  SING N N 1  
FKI N   H2  SING N N 2  
FKI N   H1  SING N N 3  
FKI CA  C   SING N N 4  
FKI CA  CB  SING N N 5  
FKI CA  HA  SING N N 6  
FKI C   O   DOUB N N 7  
FKI C   CD  SING N N 8  
FKI CB  CG  SING N N 9  
FKI CB  HB2 SING N N 10 
FKI CB  HB1 SING N N 11 
FKI CG  F1  SING N N 12 
FKI CG  F2  SING N N 13 
FKI CG  HG  SING N N 14 
FKI CD  OE1 SING N N 15 
FKI CD  OE2 DOUB N N 16 
FKI OE1 HE1 SING N N 17 
# 
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 
FKI SMILES           ACDLabs              10.04 O=C(C(=O)O)C(N)CC(F)F                                                             
FKI InChI            InChI                1.02b InChI=1/C5H7F2NO3/c6-3(7)1-2(8)4(9)5(10)11/h2-3H,1,8H2,(H,10,11)/t2-/m0/s1/f/h10H 
FKI InChIKey         InChI                1.02b SIDURDZMYAFRSX-YGDXHSIUDQ                                                         
FKI SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(F)F)C(=O)C(O)=O                                                        
FKI SMILES           CACTVS               3.341 N[CH](CC(F)F)C(=O)C(O)=O                                                          
FKI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)C(=O)O)N)C(F)F                                                      
FKI SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)C(=O)O)N)C(F)F                                                           
# 
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 
FKI "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-5,5-difluoro-2-oxopentanoic acid"  
FKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-5,5-difluoro-2-oxo-pentanoic acid" 
# 
