data_BLY
# 
_chem_comp.id                                    BLY 
_chem_comp.name                                  "LYSINE BORONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H16 B N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        147.004 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     BLY 
_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        1BTW 
_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 
BLY N   N   N 0 1 N N N 42.252 -0.635 29.788 2.649  1.702  0.141  N   BLY 1  
BLY CA  CA  C 0 1 N N R 43.699 -0.769 29.870 1.629  0.723  0.540  CA  BLY 2  
BLY CB  CB  C 0 1 N N N 44.139 -0.773 28.416 0.275  1.131  -0.044 CB  BLY 3  
BLY CG  CG  C 0 1 N N N 43.846 -2.144 27.871 -0.788 0.112  0.372  CG  BLY 4  
BLY CD  CD  C 0 1 N N N 44.000 -2.133 26.389 -2.142 0.520  -0.212 CD  BLY 5  
BLY CE  CE  C 0 1 N N N 43.850 -3.567 25.906 -3.204 -0.500 0.204  CE  BLY 6  
BLY NZ  NZ  N 1 1 N N N 44.113 -3.583 24.472 -4.505 -0.108 -0.357 NZ  BLY 7  
BLY B   B   B 0 1 N N N 44.053 0.495  30.773 2.026  -0.696 0.000  B   BLY 8  
BLY O   O   O 0 1 N N N 43.192 0.891  31.781 1.635  -1.862 0.711  O   BLY 9  
BLY OXT OXT O 0 1 N Y N 45.311 -0.027 31.827 2.775  -0.815 -1.201 OXT BLY 10 
BLY HN1 1HN H 0 1 N N N 41.956 -0.632 30.764 2.677  1.697  -0.867 HN1 BLY 11 
BLY HN2 2HN H 0 1 N N N 41.794 -1.340 29.210 2.304  2.609  0.417  HN2 BLY 12 
BLY HA  HA  H 0 1 N N N 44.187 -1.663 30.322 1.561  0.692  1.628  HA  BLY 13 
BLY HB1 1HB H 0 1 N N N 43.675 0.044  27.816 -0.001 2.117  0.332  HB1 BLY 14 
BLY HB2 2HB H 0 1 N N N 45.202 -0.465 28.279 0.343  1.162  -1.131 HB2 BLY 15 
BLY HG1 1HG H 0 1 N N N 44.470 -2.931 28.353 -0.512 -0.874 -0.003 HG1 BLY 16 
BLY HG2 2HG H 0 1 N N N 42.844 -2.518 28.187 -0.856 0.081  1.460  HG2 BLY 17 
BLY HD1 1HD H 0 1 N N N 43.299 -1.427 25.883 -2.417 1.505  0.164  HD1 BLY 18 
BLY HD2 2HD H 0 1 N N N 44.951 -1.657 26.053 -2.074 0.551  -1.299 HD2 BLY 19 
BLY HE1 1HE H 0 1 N N N 44.490 -4.283 26.471 -2.929 -1.485 -0.171 HE1 BLY 20 
BLY HE2 2HE H 0 1 N N N 42.862 -4.011 26.170 -3.272 -0.531 1.291  HE2 BLY 21 
BLY HZ1 1HZ H 0 1 N N N 44.012 -4.544 24.148 -4.760 0.804  -0.009 HZ1 BLY 22 
BLY HZ2 2HZ H 0 1 N N N 43.527 -2.927 23.954 -4.442 -0.079 -1.363 HZ2 BLY 23 
BLY HZ3 3HZ H 0 1 N N N 45.016 -3.176 24.230 -5.205 -0.780 -0.083 HZ3 BLY 24 
BLY HO  HO  H 0 1 N N N 43.403 1.644  32.319 1.141  -1.563 1.487  HO  BLY 25 
BLY HXT HXT H 0 1 N Y N 45.522 0.726  32.365 2.911  -1.760 -1.353 HXT BLY 26 
# 
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 
BLY N   CA  SING N N 1  
BLY N   HN1 SING N N 2  
BLY N   HN2 SING N N 3  
BLY CA  CB  SING N N 4  
BLY CA  B   SING N N 5  
BLY CA  HA  SING N N 6  
BLY CB  CG  SING N N 7  
BLY CB  HB1 SING N N 8  
BLY CB  HB2 SING N N 9  
BLY CG  CD  SING N N 10 
BLY CG  HG1 SING N N 11 
BLY CG  HG2 SING N N 12 
BLY CD  CE  SING N N 13 
BLY CD  HD1 SING N N 14 
BLY CD  HD2 SING N N 15 
BLY CE  NZ  SING N N 16 
BLY CE  HE1 SING N N 17 
BLY CE  HE2 SING N N 18 
BLY NZ  HZ1 SING N N 19 
BLY NZ  HZ2 SING N N 20 
BLY NZ  HZ3 SING N N 21 
BLY B   O   SING N N 22 
BLY B   OXT SING N N 23 
BLY O   HO  SING N N 24 
BLY OXT HXT SING N N 25 
# 
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 
BLY SMILES           ACDLabs              10.04 "OB(O)C(N)CCCC[NH3+]"                                                                           
BLY InChI            InChI                1.02b "InChI=1/C5H15BN2O2/c7-4-2-1-3-5(8)6(9)10/h5,9-10H,1-4,7-8H2/p+1/t5-/m0/s1/fC5H16BN2O2/h7H/q+1" 
BLY InChIKey         InChI                1.02b PZVAGZRLDYQMPS-DVIVPIBNDG                                                                       
BLY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCC[NH3+])B(O)O"                                                                      
BLY SMILES           CACTVS               3.341 "N[CH](CCCC[NH3+])B(O)O"                                                                        
BLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CCCC[NH3+])N)(O)O"                                                                     
BLY SMILES           "OpenEye OEToolkits" 1.5.0 "B(C(CCCC[NH3+])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 
BLY "SYSTEMATIC NAME" ACDLabs              10.04 "(5R)-5-amino-5-(dihydroxyboranyl)pentan-1-aminium" 
BLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5R)-5-amino-5-(dihydroxyboranyl)pentyl]azanium"  
# 
