data_ABK
# 
_chem_comp.id                                    ABK 
_chem_comp.name                                  "3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC 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                     2000-01-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      FKI 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        167.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABK 
_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        1DXW 
_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 
ABK N   N   N 0 1 N N N 2.430  4.435 -1.331 1.822  0.993  -0.425 N   ABK 1  
ABK CA  CA  C 0 1 N N S 1.691  5.728 -1.191 0.500  0.490  -0.027 CA  ABK 2  
ABK CB  CB  C 0 1 N N N 2.360  6.696 -2.185 0.075  -0.631 -0.976 CB  ABK 3  
ABK CG  CG  C 0 1 N N N 3.508  7.481 -1.451 0.006  -0.091 -2.406 CG  ABK 4  
ABK FG1 FG1 F 0 1 N N N 2.967  8.012 -0.260 -0.382 -1.118 -3.274 FG1 ABK 5  
ABK FG2 FG2 F 0 1 N N N 4.705  6.979 -1.382 -0.926 0.949  -2.467 FG2 ABK 6  
ABK O12 O12 O 0 1 N N N -0.075 4.071 -1.375 1.598  -0.510 1.800  O12 ABK 7  
ABK C2  C2  C 0 1 N N N -0.705 6.216 -0.612 -0.636 0.014  2.256  C2  ABK 8  
ABK O21 O21 O 0 1 N N N -0.319 6.409 0.530  -0.576 -0.460 3.514  O21 ABK 9  
ABK O22 O22 O 0 1 N N N -1.850 6.423 -0.982 -1.671 0.486  1.835  O22 ABK 10 
ABK C1  C1  C 0 1 N N N 0.218  5.446 -1.562 0.568  -0.040 1.380  C1  ABK 11 
ABK HN1 HN1 H 0 1 N N N 2.379  3.927 -2.168 1.756  1.241  -1.401 HN1 ABK 12 
ABK HN2 HN2 H 0 1 N N N 3.437  4.523 -1.201 2.459  0.213  -0.366 HN2 ABK 13 
ABK HA  HA  H 0 1 N N N 1.768  6.101 -0.181 -0.226 1.301  -0.075 HA  ABK 14 
ABK HB1 1HB H 0 1 N N N 1.626  7.400 -2.546 0.802  -1.442 -0.928 HB1 ABK 15 
ABK HB2 2HB H 0 1 N N N 2.779  6.146 -3.021 -0.905 -1.004 -0.681 HB2 ABK 16 
ABK HG  HG  H 0 1 N N N 3.908  8.172 -2.019 0.987  0.281  -2.701 HG  ABK 17 
ABK HO2 HO2 H 0 1 N N N 0.571  6.247 0.817  -1.358 -0.425 4.083  HO2 ABK 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 
ABK N   CA  SING N N 1  
ABK N   HN1 SING N N 2  
ABK N   HN2 SING N N 3  
ABK CA  CB  SING N N 4  
ABK CA  C1  SING N N 5  
ABK CA  HA  SING N N 6  
ABK CB  CG  SING N N 7  
ABK CB  HB1 SING N N 8  
ABK CB  HB2 SING N N 9  
ABK CG  FG1 SING N N 10 
ABK CG  FG2 SING N N 11 
ABK CG  HG  SING N N 12 
ABK O12 C1  DOUB N N 13 
ABK C2  O21 SING N N 14 
ABK C2  O22 DOUB N N 15 
ABK C2  C1  SING N N 16 
ABK O21 HO2 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 
ABK SMILES           ACDLabs              10.04 "O=C(C(=O)O)C(N)CC(F)F"                                                             
ABK 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" 
ABK InChIKey         InChI                1.02b SIDURDZMYAFRSX-YGDXHSIUDQ                                                           
ABK SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(F)F)C(=O)C(O)=O"                                                        
ABK SMILES           CACTVS               3.341 "N[CH](CC(F)F)C(=O)C(O)=O"                                                          
ABK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)C(=O)O)N)C(F)F"                                                      
ABK 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 
ABK "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-5,5-difluoro-2-oxopentanoic acid"  
ABK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-5,5-difluoro-2-oxo-pentanoic 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 
ABK "Create component" 2000-01-19 EBI 
# 
