data_LEF
# 
_chem_comp.id                                    LEF 
_chem_comp.name                                  "(4S)-5-FLUORO-L-LEUCINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H12 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        149.163 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     LEF 
_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        1OGW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
LEF CD1  CD1  C 0 1 N N N N N N 25.823 26.163 17.290 0.267  -0.886 2.562  CD1  LEF 1  
LEF CD2  CD2  C 0 1 N N N N N N 24.397 25.350 19.179 0.601  1.412  1.642  CD2  LEF 2  
LEF CG   CG   C 0 1 N N S N N N 25.729 25.984 18.798 -0.140 0.087  1.454  CG   LEF 3  
LEF CB   CB   C 0 1 N N N N N N 26.918 25.171 19.356 0.219  -0.509 0.092  CB   LEF 4  
LEF N    N    N 0 1 N N N Y Y N 26.276 25.871 21.596 -1.636 0.700  -0.950 N    LEF 5  
LEF CA   CA   C 0 1 N N S Y N N 26.662 24.715 20.803 -0.188 0.464  -1.014 CA   LEF 6  
LEF C    C    C 0 1 N N N Y N Y 27.867 23.979 21.375 0.165  -0.123 -2.356 C    LEF 7  
LEF O    O    O 0 1 N N N Y N Y 28.885 24.576 21.717 -0.634 -0.810 -2.944 O    LEF 8  
LEF F1   F1   F 0 1 N N N N N N 26.977 26.570 16.901 -0.061 -0.340 3.807  F1   LEF 9  
LEF OXT  OXT  O 0 1 N Y N Y N Y 27.738 22.665 21.463 1.370  0.117  -2.897 OXT  LEF 10 
LEF HD12 1HD1 H 0 0 N N N N N N 25.613 25.196 16.809 -0.260 -1.830 2.428  HD12 LEF 11 
LEF HD13 2HD1 H 0 0 N N N N N N 25.091 26.933 17.005 1.342  -1.061 2.514  HD13 LEF 12 
LEF HD21 1HD2 H 0 0 N N N N N N 24.491 24.254 19.152 1.676  1.237  1.595  HD21 LEF 13 
LEF HD22 2HD2 H 0 0 N N N N N N 24.116 25.669 20.194 0.310  2.106  0.854  HD22 LEF 14 
LEF HD23 3HD2 H 0 0 N N N N N N 23.622 25.669 18.466 0.345  1.837  2.613  HD23 LEF 15 
LEF HG   HG   H 0 1 N N N N N N 25.781 26.982 19.258 -1.215 0.262  1.502  HG   LEF 16 
LEF HB3  1HBC H 0 1 N N N N N N 27.821 25.798 19.334 1.294  -0.684 0.045  HB3  LEF 17 
LEF HB2  2HBC H 0 1 N N N N N N 27.047 24.275 18.730 -0.308 -1.453 -0.041 HB2  LEF 18 
LEF H    1HN  H 0 1 N N N Y Y N 25.249 25.932 21.638 -2.082 -0.195 -1.078 H    LEF 19 
LEF H2   2HN  H 0 1 N Y N Y Y N 26.653 25.774 22.550 -1.841 0.994  -0.006 H2   LEF 20 
LEF HA   HA   H 0 1 N N N Y N N 25.836 23.989 20.826 0.339  1.408  -0.880 HA   LEF 21 
LEF HXT  HXT  H 0 1 N Y N Y N Y 28.489 22.206 21.819 1.597  -0.259 -3.758 HXT  LEF 22 
# 
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 
LEF CD1 CG   SING N N 1  
LEF CD1 F1   SING N N 2  
LEF CD1 HD12 SING N N 3  
LEF CD1 HD13 SING N N 4  
LEF CD2 CG   SING N N 5  
LEF CD2 HD21 SING N N 6  
LEF CD2 HD22 SING N N 7  
LEF CD2 HD23 SING N N 8  
LEF CG  CB   SING N N 9  
LEF CG  HG   SING N N 10 
LEF CB  CA   SING N N 11 
LEF CB  HB3  SING N N 12 
LEF CB  HB2  SING N N 13 
LEF N   CA   SING N N 14 
LEF N   H    SING N N 15 
LEF N   H2   SING N N 16 
LEF CA  C    SING N N 17 
LEF CA  HA   SING N N 18 
LEF C   O    DOUB N N 19 
LEF C   OXT  SING N N 20 
LEF OXT HXT  SING N N 21 
# 
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 
LEF SMILES           ACDLabs              10.04 "FCC(CC(N)C(=O)O)C"                                                                
LEF SMILES_CANONICAL CACTVS               3.341 "C[C@H](CF)C[C@H](N)C(O)=O"                                                        
LEF SMILES           CACTVS               3.341 "C[CH](CF)C[CH](N)C(O)=O"                                                          
LEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C[C@@H](C(=O)O)N)CF"                                                      
LEF SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CC(C(=O)O)N)CF"                                                                
LEF InChI            InChI                1.03  "InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1" 
LEF InChIKey         InChI                1.03  FHOARJRQRXAPOF-WHFBIAKZSA-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 
LEF "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-5-fluoro-L-leucine"                          
LEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S)-2-amino-5-fluoro-4-methyl-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 
LEF "Create component"  2003-05-13 EBI  
LEF "Modify descriptor" 2011-06-04 RCSB 
LEF "Modify backbone"   2023-11-03 PDBE 
LEF "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LEF 
_pdbx_chem_comp_pcm.modified_residue_id                LEU 
_pdbx_chem_comp_pcm.type                               Fluorination 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
