data_B2I
# 
_chem_comp.id                                    B2I 
_chem_comp.name                                  "ISOLEUCINE BORONIC ACID" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H14 B 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        130.981 
_chem_comp.one_letter_code                       I 
_chem_comp.three_letter_code                     B2I 
_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        1P04 
_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.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 
B2I N    N    N 0 1 N N N Y Y N 14.927 32.740 15.704 0.860  2.018  0.159  N    B2I 1  
B2I CA   CA   C 0 1 N N R Y N N 14.664 32.247 14.329 0.399  0.669  0.512  CA   B2I 2  
B2I CB   CB   C 0 1 N N R N N N 15.498 33.033 13.284 -0.925 0.380  -0.198 CB   B2I 3  
B2I CG1  CG1  C 0 1 N N N N N N 15.052 34.514 13.266 -1.469 -0.973 0.265  CG1  B2I 4  
B2I CG2  CG2  C 0 1 N N N N N N 17.012 33.028 13.465 -1.935 1.479  0.140  CG2  B2I 5  
B2I CD1  CD1  C 0 1 N N N N N N 13.720 34.655 12.538 -2.726 -1.319 -0.535 CD1  B2I 6  
B2I B    B    B 0 1 N N N Y N Y 14.742 30.705 14.151 1.473  -0.386 0.065  B    B2I 7  
B2I O1   O1   O 0 1 N N N Y N Y 14.883 30.181 12.718 1.622  -1.598 0.789  O1   B2I 8  
B2I O2   O2   O 0 1 N N N Y N Y 13.824 30.019 15.080 2.295  -0.127 -1.063 O2   B2I 9  
B2I H    HN1  H 0 1 N N N Y Y N 14.378 32.218 16.357 1.699  2.257  0.666  HN1  B2I 10 
B2I H2   HN2  H 0 1 N Y N Y Y N 15.897 32.627 15.919 1.002  2.102  -0.836 HN2  B2I 11 
B2I HA   HA   H 0 1 N N N Y N N 13.602 32.460 14.137 0.254  0.605  1.591  HA   B2I 12 
B2I HB   HB   H 0 1 N N N N N N 15.297 32.495 12.346 -0.762 0.357  -1.276 HB   B2I 13 
B2I HG11 HG11 H 0 0 N N N N N N 14.939 34.871 14.300 -0.713 -1.742 0.105  HG11 B2I 14 
B2I HG12 HG12 H 0 0 N N N N N N 15.813 35.115 12.747 -1.716 -0.921 1.325  HG12 B2I 15 
B2I HG21 HG21 H 0 0 N N N N N N 17.480 33.618 12.663 -1.548 2.443  -0.190 HG21 B2I 16 
B2I HG22 HG22 H 0 0 N N N N N N 17.266 33.469 14.440 -2.879 1.273  -0.366 HG22 B2I 17 
B2I HG23 HG23 H 0 0 N N N N N N 17.383 31.993 13.423 -2.099 1.502  1.218  HG23 B2I 18 
B2I HD11 HD11 H 0 0 N N N N N N 13.415 35.712 12.532 -3.482 -0.549 -0.375 HD11 B2I 19 
B2I HD12 HD12 H 0 0 N N N N N N 13.829 34.299 11.503 -2.479 -1.370 -1.596 HD12 B2I 20 
B2I HD13 HD13 H 0 0 N N N N N N 12.955 34.055 13.053 -3.113 -2.282 -0.205 HD13 B2I 21 
B2I HO1  HO1  H 0 1 N N N Y N Y 14.921 29.232 12.730 2.307  -2.184 0.439  HO1  B2I 22 
B2I HO2  HO2  H 0 1 N N N Y N Y 13.888 29.080 14.954 2.925  -0.833 -1.261 HO2  B2I 23 
# 
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 
B2I N   CA   SING N N 1  
B2I N   H    SING N N 2  
B2I N   H2   SING N N 3  
B2I CA  CB   SING N N 4  
B2I CA  B    SING N N 5  
B2I CA  HA   SING N N 6  
B2I CB  CG1  SING N N 7  
B2I CB  CG2  SING N N 8  
B2I CB  HB   SING N N 9  
B2I CG1 CD1  SING N N 10 
B2I CG1 HG11 SING N N 11 
B2I CG1 HG12 SING N N 12 
B2I CG2 HG21 SING N N 13 
B2I CG2 HG22 SING N N 14 
B2I CG2 HG23 SING N N 15 
B2I CD1 HD11 SING N N 16 
B2I CD1 HD12 SING N N 17 
B2I CD1 HD13 SING N N 18 
B2I B   O1   SING N N 19 
B2I B   O2   SING N N 20 
B2I O1  HO1  SING N N 21 
B2I O2  HO2  SING N N 22 
# 
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 
B2I SMILES           ACDLabs              12.01 "OB(O)C(N)C(C)CC"                                                          
B2I SMILES_CANONICAL CACTVS               3.370 "CC[C@@H](C)[C@H](N)B(O)O"                                                 
B2I SMILES           CACTVS               3.370 "CC[CH](C)[CH](N)B(O)O"                                                    
B2I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B([C@H]([C@H](C)CC)N)(O)O"                                                
B2I SMILES           "OpenEye OEToolkits" 1.7.0 "B(C(C(C)CC)N)(O)O"                                                        
B2I InChI            InChI                1.03  "InChI=1S/C5H14BNO2/c1-3-4(2)5(7)6(8)9/h4-5,8-9H,3,7H2,1-2H3/t4-,5+/m1/s1" 
B2I InChIKey         InChI                1.03  LCXREPGPURBYPC-UHNVWZDZSA-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 
B2I "SYSTEMATIC NAME" ACDLabs              12.01 "[(1R,2R)-1-amino-2-methylbutyl]boronic acid"   
B2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1R,2R)-1-azanyl-2-methyl-butyl]boronic 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 
B2I "Create component"  1999-07-08 EBI  
B2I "Modify descriptor" 2011-06-04 RCSB 
B2I "Modify backbone"   2023-11-03 PDBE 
# 
