data_BIU
# 
_chem_comp.id                                    BIU 
_chem_comp.name                                  5-bromo-L-isoleucine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H12 Br N O2" 
_chem_comp.mon_nstd_parent_comp_id               ILE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-08 
_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                        210.069 
_chem_comp.one_letter_code                       I 
_chem_comp.three_letter_code                     BIU 
_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        3EDS 
_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_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 
BIU N    N    N  0 1 N N N Y Y N 49.414 27.088 -6.153 2.028  1.925  0.272  N    BIU 1  
BIU CA   CA   C  0 1 N N S Y N N 48.038 26.696 -5.766 2.190  0.484  0.503  CA   BIU 2  
BIU CB   CB   C  0 1 N N S N N N 47.823 26.049 -4.283 1.103  -0.280 -0.255 CB   BIU 3  
BIU CG2  CG2  C  0 1 N N N N N N 46.339 25.701 -4.157 1.271  -1.781 -0.014 CG2  BIU 4  
BIU CG1  CG1  C  0 1 N N N N N N 48.607 24.747 -3.935 -0.274 0.165  0.241  CG1  BIU 5  
BIU CD1  CD1  C  0 1 N N N N N N 48.429 24.127 -2.455 -1.362 -0.505 -0.601 CD1  BIU 6  
BIU C    C    C  0 1 N N N Y N Y 47.091 27.838 -5.647 3.546  0.045  0.014  C    BIU 7  
BIU O    O    O  0 1 N N N Y N Y 47.100 28.670 -4.736 4.150  0.724  -0.783 O    BIU 8  
BIU BR   BR   BR 0 0 N N N N N N 46.889 24.433 -1.792 -3.131 0.068  0.037  BR   BIU 9  
BIU H    HN   H  0 1 N N N Y Y N 49.469 27.176 -7.148 2.105  2.144  -0.710 HN   BIU 10 
BIU H2   HNA  H  0 1 N Y N Y Y N 49.643 27.964 -5.728 1.153  2.256  0.649  HNA  BIU 11 
BIU HA   HA   H  0 1 N N N Y N N 47.858 25.982 -6.583 2.103  0.275  1.570  HA   BIU 12 
BIU HB   HB   H  0 1 N N N N N N 48.208 26.813 -3.592 1.189  -0.072 -1.322 HB   BIU 13 
BIU HG2  HG2  H  0 1 N N N N N N 46.070 25.617 -3.094 1.184  -1.990 1.052  HG2  BIU 14 
BIU HG2A HG2A H  0 0 N N N N N N 45.736 26.492 -4.626 0.496  -2.326 -0.555 HG2A BIU 15 
BIU HG2B HG2B H  0 0 N N N N N N 46.143 24.743 -4.661 2.252  -2.099 -0.368 HG2B BIU 16 
BIU HG1  HG1  H  0 1 N N N N N N 48.270 23.976 -4.644 -0.395 -0.123 1.286  HG1  BIU 17 
BIU HG1A HG1A H  0 0 N N N N N N 49.667 25.035 -3.992 -0.360 1.248  0.151  HG1A BIU 18 
BIU HD1  HD1  H  0 1 N N N N N N 48.570 23.038 -2.516 -1.241 -0.216 -1.646 HD1  BIU 19 
BIU HD1A HD1A H  0 0 N N N N N N 49.174 24.605 -1.802 -1.276 -1.587 -0.512 HD1A BIU 20 
BIU OXT  OXT  O  0 1 N Y N Y N Y 46.097 27.982 -6.665 4.084  -1.100 0.463  OXT  BIU 21 
BIU HXT  HXT  H  0 1 N Y N Y N Y 45.559 28.742 -6.478 4.956  -1.340 0.121  HXT  BIU 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 
BIU N   CA   SING N N 1  
BIU N   H    SING N N 2  
BIU N   H2   SING N N 3  
BIU CA  C    SING N N 4  
BIU CA  CB   SING N N 5  
BIU CA  HA   SING N N 6  
BIU CB  CG2  SING N N 7  
BIU CB  CG1  SING N N 8  
BIU CB  HB   SING N N 9  
BIU CG2 HG2  SING N N 10 
BIU CG2 HG2A SING N N 11 
BIU CG2 HG2B SING N N 12 
BIU CG1 CD1  SING N N 13 
BIU CG1 HG1  SING N N 14 
BIU CG1 HG1A SING N N 15 
BIU CD1 BR   SING N N 16 
BIU CD1 HD1  SING N N 17 
BIU CD1 HD1A SING N N 18 
BIU C   O    DOUB N N 19 
BIU C   OXT  SING N N 20 
BIU 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 
BIU SMILES           ACDLabs              10.04 "BrCCC(C(N)C(=O)O)C"                                                                
BIU SMILES_CANONICAL CACTVS               3.341 "C[C@@H](CCBr)[C@H](N)C(O)=O"                                                       
BIU SMILES           CACTVS               3.341 "C[CH](CCBr)[CH](N)C(O)=O"                                                          
BIU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CCBr)[C@@H](C(=O)O)N"                                                      
BIU SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CCBr)C(C(=O)O)N"                                                                
BIU InChI            InChI                1.03  "InChI=1S/C6H12BrNO2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1" 
BIU InChIKey         InChI                1.03  NKCINOJOELVWGT-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 
BIU "SYSTEMATIC NAME" ACDLabs              10.04 5-bromo-L-isoleucine                              
BIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-5-bromo-3-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 
BIU "Create component"  2008-09-08 RCSB 
BIU "Modify descriptor" 2011-06-04 RCSB 
BIU "Modify backbone"   2023-11-03 PDBE 
BIU "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            BIU 
_pdbx_chem_comp_pcm.modified_residue_id                ILE 
_pdbx_chem_comp_pcm.type                               Bromination 
_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      ? 
# 
