data_B2I
# 
_chem_comp.id                                    B2I 
_chem_comp.name                                  "ISOLEUCINE BORONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_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                    2009-01-07 
_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        ? 
_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.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 14.927 32.740 15.704 -1.953 -0.326 -0.955 N    B2I 1  
B2I CA   CA   C 0 1 N N R 14.664 32.247 14.329 -0.725 0.332  -0.489 CA   B2I 2  
B2I CB   CB   C 0 1 N N R 15.498 33.033 13.284 -0.362 -0.190 0.902  CB   B2I 3  
B2I CG1  CG1  C 0 1 N N N 15.052 34.514 13.266 0.816  0.611  1.456  CG1  B2I 4  
B2I CG2  CG2  C 0 1 N N N 17.012 33.028 13.465 -1.566 -0.037 1.834  CG2  B2I 5  
B2I CD1  CD1  C 0 1 N N N 13.720 34.655 12.538 1.283  -0.013 2.773  CD1  B2I 6  
B2I B    B    B 0 1 N N N 14.742 30.705 14.151 0.446  0.022  -1.486 B    B2I 7  
B2I O1   O1   O 0 1 N N N 14.883 30.181 12.718 0.397  0.520  -2.816 O1   B2I 8  
B2I O2   O2   O 0 1 N N N 13.824 30.019 15.080 1.554  -0.755 -1.060 O2   B2I 9  
B2I HN1  1HN  H 0 1 N N N 14.378 32.223 16.391 -2.647 -0.187 -0.236 HN1  B2I 10 
B2I HN2  2HN  H 0 1 N N N 14.771 33.745 15.778 -1.758 -1.315 -0.983 HN2  B2I 11 
B2I HA   HA   H 0 1 N N N 13.587 32.462 14.134 -0.887 1.409  -0.441 HA   B2I 12 
B2I HB   HB   H 0 1 N N N 15.294 32.488 12.332 -0.087 -1.242 0.834  HB   B2I 13 
B2I HG11 1HG1 H 0 0 N N N 15.014 34.949 14.291 0.505  1.640  1.632  HG11 B2I 14 
B2I HG12 2HG1 H 0 0 N N N 15.835 35.179 12.833 1.635  0.596  0.737  HG12 B2I 15 
B2I HG21 1HG2 H 0 0 N N N 17.611 33.593 12.713 -1.895 1.001  1.834  HG21 B2I 16 
B2I HG22 2HG2 H 0 0 N N N 17.265 33.386 14.490 -2.378 -0.676 1.487  HG22 B2I 17 
B2I HG23 3HG2 H 0 0 N N N 17.377 31.975 13.518 -1.281 -0.328 2.845  HG23 B2I 18 
B2I HD11 1HD1 H 0 0 N N N 13.398 35.722 12.525 2.123  0.557  3.168  HD11 B2I 19 
B2I HD12 2HD1 H 0 0 N N N 13.758 34.219 11.512 0.464  0.001  3.492  HD12 B2I 20 
B2I HD13 3HD1 H 0 0 N N N 12.936 33.989 12.970 1.594  -1.042 2.597  HD13 B2I 21 
B2I HO1  HO1  H 0 1 N N N 14.930 29.238 12.609 1.203  0.219  -3.256 HO1  B2I 22 
B2I HO2  HO2  H 0 1 N N N 13.871 29.076 14.971 1.391  -0.992 -0.137 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   HN1  SING N N 2  
B2I N   HN2  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              10.04 "OB(O)C(N)C(C)CC"                                                         
B2I InChI            InChI                1.02b "InChI=1/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                1.02b LCXREPGPURBYPC-UHNVWZDZBS                                                 
B2I SMILES_CANONICAL CACTVS               3.341 "CC[C@@H](C)[C@H](N)B(O)O"                                                
B2I SMILES           CACTVS               3.341 "CC[CH](C)[CH](N)B(O)O"                                                   
B2I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H]([C@H](C)CC)N)(O)O"                                               
B2I SMILES           "OpenEye OEToolkits" 1.5.0 "B(C(C(C)CC)N)(O)O"                                                       
# 
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              10.04 "[(1R,2R)-1-amino-2-methylbutyl]boronic acid"  
B2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2R)-1-amino-2-methyl-butyl]boronic acid" 
# 
