data_A1ADO
# 
_chem_comp.id                                    A1ADO 
_chem_comp.name                                  "(4R)-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                     2024-01-23 
_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                       ? 
_chem_comp.three_letter_code                     A1ADO 
_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        8VRH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1ADO N    N1  N 0 1 N N N Y Y N 30.726 9.362  22.541 -0.891 -1.280 1.260  N    A1ADO 1  
A1ADO CA   C1  C 0 1 N N S N Y N 30.054 9.800  21.304 -0.867 -0.057 0.447  CA   A1ADO 2  
A1ADO C    C2  C 0 1 N N N N Y Y 30.990 10.609 20.394 -2.263 0.260  -0.024 C    A1ADO 3  
A1ADO O    O1  O 0 1 N N N N Y Y 30.748 10.934 19.219 -3.106 -0.605 -0.039 O    A1ADO 4  
A1ADO CB   C3  C 0 1 N N N N N N 28.860 10.665 21.620 0.045  -0.267 -0.763 CB   A1ADO 5  
A1ADO CG   C4  C 0 1 N N R N N N 27.718 9.936  22.284 1.487  -0.460 -0.289 CG   A1ADO 6  
A1ADO CD1  C5  C 0 1 N N N N N N 26.606 10.965 22.563 2.374  -0.813 -1.484 CD1  A1ADO 7  
A1ADO CD2  C6  C 0 1 N N N N N N 27.220 8.840  21.315 1.989  0.834  0.355  CD2  A1ADO 8  
A1ADO F2   F1  F 0 1 N N N N N N 26.414 7.938  21.945 3.307  0.658  0.789  F2   A1ADO 9  
A1ADO OXT  O2  O 0 1 N Y N N Y Y 32.167 10.962 20.912 -2.569 1.503  -0.428 OXT  A1ADO 10 
A1ADO H    H1  H 0 1 N N N Y Y N 30.084 8.841  23.103 -1.146 -2.081 0.702  H    A1ADO 11 
A1ADO H2   H2  H 0 1 N Y N Y Y N 31.509 8.786  22.308 -0.004 -1.427 1.719  H2   A1ADO 12 
A1ADO HA   H4  H 0 1 N N N N Y N 29.711 8.915  20.748 -0.489 0.771  1.047  HA   A1ADO 13 
A1ADO HB2  H5  H 0 1 N N N N N N 29.189 11.473 22.291 -0.278 -1.152 -1.312 HB2  A1ADO 14 
A1ADO HB3  H6  H 0 1 N N N N N N 28.490 11.098 20.679 -0.010 0.605  -1.415 HB3  A1ADO 15 
A1ADO HG   H7  H 0 1 N N N N N N 28.052 9.479  23.227 1.523  -1.268 0.442  HG   A1ADO 16 
A1ADO HD11 H8  H 0 0 N N N N N N 26.982 11.734 23.254 3.385  -1.026 -1.136 HD11 A1ADO 17 
A1ADO HD12 H9  H 0 0 N N N N N N 26.300 11.439 21.619 1.971  -1.692 -1.989 HD12 A1ADO 18 
A1ADO HD13 H10 H 0 0 N N N N N N 25.742 10.457 23.016 2.398  0.026  -2.179 HD13 A1ADO 19 
A1ADO HD21 H11 H 0 0 N N N N N N 28.090 8.311  20.898 1.952  1.641  -0.377 HD21 A1ADO 20 
A1ADO HD22 H12 H 0 0 N N N N N N 26.654 9.315  20.500 1.357  1.086  1.206  HD22 A1ADO 21 
A1ADO HXT  H13 H 0 1 N Y N N Y Y 32.670 11.437 20.261 -3.477 1.658  -0.722 HXT  A1ADO 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 
A1ADO O   C    DOUB N N 1  
A1ADO C   CA   SING N N 2  
A1ADO CA  CB   SING N N 3  
A1ADO CA  N    SING N N 4  
A1ADO CD2 F2   SING N N 5  
A1ADO CD2 CG   SING N N 6  
A1ADO CB  CG   SING N N 7  
A1ADO CG  CD1  SING N N 8  
A1ADO C   OXT  SING N N 9  
A1ADO N   H    SING N N 10 
A1ADO N   H2   SING N N 11 
A1ADO CA  HA   SING N N 12 
A1ADO CB  HB2  SING N N 13 
A1ADO CB  HB3  SING N N 14 
A1ADO CG  HG   SING N N 15 
A1ADO CD1 HD11 SING N N 16 
A1ADO CD1 HD12 SING N N 17 
A1ADO CD1 HD13 SING N N 18 
A1ADO CD2 HD21 SING N N 19 
A1ADO CD2 HD22 SING N N 20 
A1ADO 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 
A1ADO SMILES           ACDLabs              12.01 "FCC(C)CC(N)C(=O)O"                                                                
A1ADO InChI            InChI                1.06  "InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5+/m1/s1" 
A1ADO InChIKey         InChI                1.06  FHOARJRQRXAPOF-UHNVWZDZSA-N                                                        
A1ADO SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CF)C[C@H](N)C(O)=O"                                                       
A1ADO SMILES           CACTVS               3.385 "C[CH](CF)C[CH](N)C(O)=O"                                                          
A1ADO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C[C@@H](C(=O)O)N)CF"                                                       
A1ADO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC(C(=O)O)N)CF"                                                                
# 
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 
A1ADO "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-5-fluoro-L-leucine"                                    
A1ADO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},4~{R})-2-azanyl-5-fluoranyl-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 
A1ADO "Create component"         2024-01-23 RCSB 
A1ADO "Modify parent residue"    2024-01-23 RCSB 
A1ADO "Modify linking type"      2024-05-16 RCSB 
A1ADO "Modify leaving atom flag" 2024-05-16 RCSB 
A1ADO "Initial release"          2024-05-22 RCSB 
A1ADO "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ADO 
_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      ? 
# 
