data_B1F
# 
_chem_comp.id                                    B1F 
_chem_comp.name                                  "PHENYLALANINE BORONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H12 B N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      B2F 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        164.997 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     B1F 
_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        8LPR 
_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 
B1F N   N   N 0 1 N N N 14.759 32.757 15.654 -1.556 -0.589 1.067  N   B1F 1  
B1F CA  CA  C 0 1 N N R 14.692 32.270 14.299 -0.113 -0.410 1.272  CA  B1F 2  
B1F CB  CB  C 0 1 N N N 15.642 32.959 13.305 0.387  0.739  0.396  CB  B1F 3  
B1F CG  CG  C 0 1 Y N N 15.495 34.408 13.009 0.244  0.363  -1.056 CG  B1F 4  
B1F CD1 CD1 C 0 1 Y N N 16.425 35.023 12.173 -0.874 0.758  -1.765 CD1 B1F 5  
B1F CD2 CD2 C 0 1 Y N N 14.485 35.182 13.596 1.235  -0.370 -1.680 CD2 B1F 6  
B1F CE1 CE1 C 0 1 Y N N 16.336 36.391 11.902 -1.005 0.413  -3.097 CE1 B1F 7  
B1F CE2 CE2 C 0 1 Y N N 14.358 36.553 13.306 1.102  -0.719 -3.011 CE2 B1F 8  
B1F CZ  CZ  C 0 1 Y N N 15.297 37.147 12.442 -0.016 -0.325 -3.720 CZ  B1F 9  
B1F B   B   B 0 1 N N N 14.835 30.712 14.161 0.163  -0.077 2.781  B   B1F 10 
B1F O1  O1  O 0 1 N N N 14.853 30.195 12.756 -0.111 -1.044 3.783  O1  B1F 11 
B1F O2  O2  O 0 1 N N N 14.041 29.952 15.145 0.688  1.191  3.144  O2  B1F 12 
B1F HN1 1HN H 0 1 N N N 14.128 32.300 16.313 -1.697 -0.697 0.073  HN1 B1F 13 
B1F HN2 2HN H 0 1 N N N 14.612 33.766 15.671 -1.997 0.279  1.329  HN2 B1F 14 
B1F HA  HA  H 0 1 N N N 13.651 32.553 14.015 0.408  -1.327 1.001  HA  B1F 15 
B1F HB1 1HB H 0 1 N N N 16.690 32.773 13.635 -0.201 1.634  0.599  HB1 B1F 16 
B1F HB2 2HB H 0 1 N N N 15.607 32.399 12.341 1.436  0.936  0.619  HB2 B1F 17 
B1F HD1 HD1 H 0 1 N N N 17.235 34.424 11.723 -1.646 1.335  -1.278 HD1 B1F 18 
B1F HD2 HD2 H 0 1 N N N 13.779 34.704 14.296 2.110  -0.678 -1.126 HD2 B1F 19 
B1F HE1 HE1 H 0 1 N N N 17.089 36.876 11.258 -1.879 0.721  -3.651 HE1 B1F 20 
B1F HE2 HE2 H 0 1 N N N 13.540 37.148 13.746 1.874  -1.296 -3.498 HE2 B1F 21 
B1F HZ  HZ  H 0 1 N N N 15.217 38.216 12.185 -0.119 -0.595 -4.761 HZ  B1F 22 
B1F HO1 HO1 H 0 1 N N N 14.939 29.252 12.672 0.125  -0.644 4.631  HO1 B1F 23 
B1F HO2 HO2 H 0 1 N N N 14.127 29.009 15.061 0.876  1.661  2.320  HO2 B1F 24 
# 
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 
B1F N   CA  SING N N 1  
B1F N   HN1 SING N N 2  
B1F N   HN2 SING N N 3  
B1F CA  CB  SING N N 4  
B1F CA  B   SING N N 5  
B1F CA  HA  SING N N 6  
B1F CB  CG  SING N N 7  
B1F CB  HB1 SING N N 8  
B1F CB  HB2 SING N N 9  
B1F CG  CD1 DOUB Y N 10 
B1F CG  CD2 SING Y N 11 
B1F CD1 CE1 SING Y N 12 
B1F CD1 HD1 SING N N 13 
B1F CD2 CE2 DOUB Y N 14 
B1F CD2 HD2 SING N N 15 
B1F CE1 CZ  DOUB Y N 16 
B1F CE1 HE1 SING N N 17 
B1F CE2 CZ  SING Y N 18 
B1F CE2 HE2 SING N N 19 
B1F CZ  HZ  SING N N 20 
B1F B   O1  SING N N 21 
B1F B   O2  SING N N 22 
B1F O1  HO1 SING N N 23 
B1F O2  HO2 SING N N 24 
# 
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 
B1F SMILES           ACDLabs              10.04 "OB(O)C(N)Cc1ccccc1"                                                             
B1F InChI            InChI                1.02b "InChI=1/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1" 
B1F InChIKey         InChI                1.02b OAZCLPVPUZOYGA-QMMMGPOBBS                                                        
B1F SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccccc1)B(O)O"                                                        
B1F SMILES           CACTVS               3.341 "N[CH](Cc1ccccc1)B(O)O"                                                          
B1F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](Cc1ccccc1)N)(O)O"                                                       
B1F SMILES           "OpenEye OEToolkits" 1.5.0 "B(C(Cc1ccccc1)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 
B1F "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-amino-2-phenylethyl]boronic acid"  
B1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-amino-2-phenyl-ethyl]boronic acid" 
# 
