data_B2A
# 
_chem_comp.id                                    B2A 
_chem_comp.name                                  "ALANINE BORONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C2 H8 B N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_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                        88.901 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     B2A 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
B2A N   N   N 0 1 N N N 15.007 32.762 15.633 -1.283 -0.449 1.297  N   B2A 1  
B2A CA  CA  C 0 1 N N R 14.823 32.355 14.216 -0.225 0.426  0.775  CA  B2A 2  
B2A CB  CB  C 0 1 N N N 15.829 33.063 13.325 1.058  0.211  1.579  CB  B2A 3  
B2A B   B   B 0 1 N N N 14.801 30.847 14.010 0.038  0.086  -0.734 B   B2A 4  
B2A O1  O1  O 0 1 N N N 14.893 30.257 12.646 -1.010 0.210  -1.683 O1  B2A 5  
B2A O2  O2  O 0 1 N N N 14.002 30.075 14.972 1.325  -0.345 -1.149 O2  B2A 6  
B2A H   1HN H 0 1 N N N 15.021 33.772 15.771 -0.950 -1.396 1.196  H   B2A 7  
B2A HN2 2HN H 0 1 N N N 15.845 32.333 16.024 -1.346 -0.269 2.288  HN2 B2A 8  
B2A HA  HA  H 0 1 N N N 13.803 32.686 13.909 -0.539 1.466  0.864  HA  B2A 9  
B2A HB1 1HB H 0 1 N N N 15.690 32.757 12.261 0.875  0.447  2.627  HB1 B2A 10 
B2A HB2 2HB H 0 1 N N N 15.784 34.170 13.447 1.371  -0.829 1.490  HB2 B2A 11 
B2A HB3 3HB H 0 1 N N N 16.876 32.899 13.670 1.842  0.861  1.192  HB3 B2A 12 
B2A HO1 HO1 H 0 1 N N N 14.879 29.315 12.517 -0.642 -0.043 -2.541 HO1 B2A 13 
B2A HO2 HO2 H 0 1 N N N 13.988 29.133 14.843 1.883  -0.361 -0.360 HO2 B2A 14 
# 
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 
B2A N  CA  SING N N 1  
B2A N  H   SING N N 2  
B2A N  HN2 SING N N 3  
B2A CA CB  SING N N 4  
B2A CA B   SING N N 5  
B2A CA HA  SING N N 6  
B2A CB HB1 SING N N 7  
B2A CB HB2 SING N N 8  
B2A CB HB3 SING N N 9  
B2A B  O1  SING N N 10 
B2A B  O2  SING N N 11 
B2A O1 HO1 SING N N 12 
B2A O2 HO2 SING N N 13 
# 
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 
B2A SMILES           ACDLabs              10.04 "OB(O)C(N)C"                                              
B2A InChI            InChI                1.02b "InChI=1/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1" 
B2A InChIKey         InChI                1.02b MEJXSZPJYPOEIL-REOHCLBHBY                                 
B2A SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)B(O)O"                                          
B2A SMILES           CACTVS               3.341 "C[CH](N)B(O)O"                                           
B2A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](C)N)(O)O"                                        
B2A SMILES           "OpenEye OEToolkits" 1.5.0 "B(C(C)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 
B2A "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-aminoethyl]boronic acid" 
B2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-aminoethyl]boronic acid" 
# 
