data_BNO
# 
_chem_comp.id                                    BNO 
_chem_comp.name                                  "NORLEUCINE 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               ? 
_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                       X 
_chem_comp.three_letter_code                     BNO 
_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        6LPR 
_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 
BNO N   N   N 0 1 N N N 14.803 32.901 15.562 -1.662 -0.650 -0.703 N   BNO 1  
BNO CA  CA  C 0 1 N N R 14.577 32.430 14.177 -0.529 0.283  -0.744 CA  BNO 2  
BNO CB  CB  C 0 1 N N N 15.435 33.278 13.229 0.424  -0.020 0.412  CB  BNO 3  
BNO CG  CG  C 0 1 N N N 15.069 34.740 13.174 -0.276 0.270  1.741  CG  BNO 4  
BNO CD  CD  C 0 1 N N N 16.111 35.432 12.280 0.639  -0.131 2.899  CD  BNO 5  
BNO CE  CE  C 0 1 N N N 15.984 36.956 12.252 -0.061 0.159  4.227  CE  BNO 6  
BNO B   B   B 0 1 N N N 14.888 30.897 14.075 0.233  0.122  -2.107 B   BNO 7  
BNO O1  O1  O 0 1 N N N 14.935 30.353 12.709 -0.411 0.461  -3.326 O1  BNO 8  
BNO O2  O2  O 0 1 N N N 14.004 30.084 15.000 1.567  -0.363 -2.121 O2  BNO 9  
BNO HN1 1HN H 0 1 N N N 14.232 32.337 16.192 -2.057 -0.586 0.222  HN1 BNO 10 
BNO HN2 2HN H 0 1 N N N 14.632 33.901 15.668 -1.276 -1.578 -0.791 HN2 BNO 11 
BNO HA  HA  H 0 1 N N N 13.509 32.555 13.880 -0.896 1.305  -0.653 HA  BNO 12 
BNO HB1 1HB H 0 1 N N N 16.515 33.160 13.479 1.312  0.605  0.325  HB1 BNO 13 
BNO HB2 2HB H 0 1 N N N 15.423 32.839 12.203 0.715  -1.070 0.377  HB2 BNO 14 
BNO HG1 1HG H 0 1 N N N 14.019 34.916 12.840 -1.203 -0.301 1.795  HG1 BNO 15 
BNO HG2 2HG H 0 1 N N N 14.978 35.206 14.182 -0.501 1.334  1.807  HG2 BNO 16 
BNO HD1 1HD H 0 1 N N N 17.143 35.128 12.572 1.565  0.440  2.844  HD1 BNO 17 
BNO HD2 2HD H 0 1 N N N 16.080 35.015 11.246 0.864  -1.195 2.832  HD2 BNO 18 
BNO HE1 1HE H 0 1 N N N 16.739 37.457 11.603 0.590  -0.126 5.052  HE1 BNO 19 
BNO HE2 2HE H 0 1 N N N 14.951 37.259 11.959 -0.286 1.224  4.294  HE2 BNO 20 
BNO HE3 3HE H 0 1 N N N 16.014 37.372 13.286 -0.988 -0.411 4.282  HE3 BNO 21 
BNO HO1 HO1 H 0 1 N N N 15.123 29.423 12.647 0.223  0.290  -4.035 HO1 BNO 22 
BNO HO2 HO2 H 0 1 N N N 14.192 29.154 14.938 1.841  -0.455 -1.198 HO2 BNO 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 
BNO N  CA  SING N N 1  
BNO N  HN1 SING N N 2  
BNO N  HN2 SING N N 3  
BNO CA CB  SING N N 4  
BNO CA B   SING N N 5  
BNO CA HA  SING N N 6  
BNO CB CG  SING N N 7  
BNO CB HB1 SING N N 8  
BNO CB HB2 SING N N 9  
BNO CG CD  SING N N 10 
BNO CG HG1 SING N N 11 
BNO CG HG2 SING N N 12 
BNO CD CE  SING N N 13 
BNO CD HD1 SING N N 14 
BNO CD HD2 SING N N 15 
BNO CE HE1 SING N N 16 
BNO CE HE2 SING N N 17 
BNO CE HE3 SING N N 18 
BNO B  O1  SING N N 19 
BNO B  O2  SING N N 20 
BNO O1 HO1 SING N N 21 
BNO 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 
BNO SMILES           ACDLabs              10.04 "OB(O)C(N)CCCC"                                                      
BNO InChI            InChI                1.02b "InChI=1/C5H14BNO2/c1-2-3-4-5(7)6(8)9/h5,8-9H,2-4,7H2,1H3/t5-/m0/s1" 
BNO InChIKey         InChI                1.02b KKWSSPUIRYKIAT-YFKPBYRVBI                                            
BNO SMILES_CANONICAL CACTVS               3.341 "CCCC[C@H](N)B(O)O"                                                  
BNO SMILES           CACTVS               3.341 "CCCC[CH](N)B(O)O"                                                   
BNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CCCC)N)(O)O"                                                
BNO SMILES           "OpenEye OEToolkits" 1.5.0 "B(C(CCCC)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 
BNO "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-aminopentyl]boronic acid" 
BNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-aminopentyl]boronic acid" 
# 
