data_B2V
# 
_chem_comp.id                                    B2V 
_chem_comp.name                                  "VALINE BORONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H12 B N O2" 
_chem_comp.mon_nstd_parent_comp_id               VAL 
_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                        116.955 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     B2V 
_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        1P01 
_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 
B2V N    N    N 0 1 N N N 14.750 32.668 15.568 -1.896 -0.306 0.141  N    B2V 1  
B2V CA   CA   C 0 1 N N R 14.524 32.181 14.195 -0.574 0.333  0.091  CA   B2V 2  
B2V CB   CB   C 0 1 N N N 15.340 32.984 13.136 0.297  -0.208 1.225  CB   B2V 3  
B2V CG1  CG1  C 0 1 N N N 14.844 34.426 12.898 1.613  0.570  1.274  CG1  B2V 4  
B2V CG2  CG2  C 0 1 N N N 16.834 33.021 13.481 -0.439 -0.048 2.556  CG2  B2V 5  
B2V B    B    B 0 1 N N N 14.756 30.643 14.135 0.106  0.021  -1.288 B    B2V 6  
B2V O1   O1   O 0 1 N N N 14.852 30.092 12.715 -0.452 0.534  -2.488 O1   B2V 7  
B2V O2   O2   O 0 1 N N N 13.868 29.794 14.991 1.281  -0.774 -1.335 O2   B2V 8  
B2V HN1  1HN  H 0 1 N N N 14.216 32.142 16.260 -2.250 -0.167 1.075  HN1  B2V 9  
B2V HN2  2HN  H 0 1 N N N 14.560 33.667 15.639 -1.742 -1.297 0.033  HN2  B2V 10 
B2V HA   HA   H 0 1 N N N 13.459 32.365 13.919 -0.688 1.411  0.204  HA   B2V 11 
B2V HB   HB   H 0 1 N N N 15.176 32.422 12.186 0.506  -1.263 1.050  HB   B2V 12 
B2V HG11 1HG1 H 0 0 N N N 15.427 35.000 12.140 2.204  0.233  2.125  HG11 B2V 13 
B2V HG12 2HG1 H 0 0 N N N 13.761 34.423 12.631 2.171  0.399  0.353  HG12 B2V 14 
B2V HG13 3HG1 H 0 0 N N N 14.804 34.985 13.861 1.401  1.634  1.377  HG13 B2V 15 
B2V HG21 1HG2 H 0 0 N N N 17.417 33.595 12.723 -0.738 0.991  2.683  HG21 B2V 16 
B2V HG22 2HG2 H 0 0 N N N 17.004 33.415 14.510 -1.324 -0.684 2.561  HG22 B2V 17 
B2V HG23 3HG2 H 0 0 N N N 17.245 31.993 13.618 0.220  -0.338 3.374  HG23 B2V 18 
B2V HO1  HO1  H 0 1 N N N 14.993 29.153 12.678 0.111  0.229  -3.212 HO1  B2V 19 
B2V HO2  HO2  H 0 1 N N N 14.009 28.855 14.954 1.489  -1.020 -0.423 HO2  B2V 20 
# 
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 
B2V N   CA   SING N N 1  
B2V N   HN1  SING N N 2  
B2V N   HN2  SING N N 3  
B2V CA  CB   SING N N 4  
B2V CA  B    SING N N 5  
B2V CA  HA   SING N N 6  
B2V CB  CG1  SING N N 7  
B2V CB  CG2  SING N N 8  
B2V CB  HB   SING N N 9  
B2V CG1 HG11 SING N N 10 
B2V CG1 HG12 SING N N 11 
B2V CG1 HG13 SING N N 12 
B2V CG2 HG21 SING N N 13 
B2V CG2 HG22 SING N N 14 
B2V CG2 HG23 SING N N 15 
B2V B   O1   SING N N 16 
B2V B   O2   SING N N 17 
B2V O1  HO1  SING N N 18 
B2V O2  HO2  SING N N 19 
# 
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 
B2V SMILES           ACDLabs              10.04 "OB(O)C(N)C(C)C"                                                   
B2V InChI            InChI                1.02b "InChI=1/C4H12BNO2/c1-3(2)4(6)5(7)8/h3-4,7-8H,6H2,1-2H3/t4-/m0/s1" 
B2V InChIKey         InChI                1.02b AIUDHUUVWREDAS-BYPYZUCNBX                                          
B2V SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](N)B(O)O"                                               
B2V SMILES           CACTVS               3.341 "CC(C)[CH](N)B(O)O"                                                
B2V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](C(C)C)N)(O)O"                                             
B2V SMILES           "OpenEye OEToolkits" 1.5.0 "B(C(C(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 
B2V "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-amino-2-methylpropyl]boronic acid"  
B2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-amino-2-methyl-propyl]boronic acid" 
# 
