data_PBA
# 
_chem_comp.id                                    PBA 
_chem_comp.name                                  "PHENYLETHANE BORONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 B 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                    2008-10-14 
_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                        149.983 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBA 
_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        6CHA 
_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 
PBA B   B   B 0 1 N N N 25.294 20.093 34.825 -0.000 -0.174 2.870  B   PBA 1  
PBA O1  O1  O 0 1 N N N 25.889 18.805 35.243 -0.006 -1.191 3.861  O1  PBA 2  
PBA O2  O2  O 0 1 N N N 24.599 20.273 33.512 0.006  1.191  3.255  O2  PBA 3  
PBA CA  CA  C 0 1 N N N 25.409 21.168 35.908 -0.003 -0.561 1.349  CA  PBA 4  
PBA CB  CB  C 0 1 N N N 24.131 21.245 36.746 0.003  0.710  0.499  CB  PBA 5  
PBA CG  CG  C 0 1 Y N N 23.077 21.975 35.945 0.001  0.338  -0.961 CG  PBA 6  
PBA CD1 CD1 C 0 1 Y N N 23.104 21.854 34.531 -1.196 0.175  -1.631 CD1 PBA 7  
PBA CD2 CD2 C 0 1 Y N N 22.139 22.817 36.521 1.198  0.167  -1.632 CD2 PBA 8  
PBA CE1 CE1 C 0 1 Y N N 22.228 22.615 33.747 -1.198 -0.165 -2.970 CE1 PBA 9  
PBA CE2 CE2 C 0 1 Y N N 21.248 23.573 35.767 1.196  -0.177 -2.971 CE2 PBA 10 
PBA CZ  CZ  C 0 1 Y N N 21.301 23.490 34.350 -0.002 -0.342 -3.640 CZ  PBA 11 
PBA HO1 HO1 H 0 1 N N N 26.330 18.690 36.076 -0.003 -0.745 4.719  HO1 PBA 12 
PBA HO2 HO2 H 0 1 N N N 24.216 21.100 33.243 0.006  1.209  4.222  HO2 PBA 13 
PBA HA1 1HA H 0 1 N N N 26.309 21.012 36.546 0.883  -1.154 1.123  HA1 PBA 14 
PBA HA2 2HA H 0 1 N N N 25.676 22.160 35.474 -0.896 -1.144 1.123  HA2 PBA 15 
PBA HB1 1HB H 0 1 N N N 23.786 20.243 37.094 -0.883 1.302  0.724  HB1 PBA 16 
PBA HB2 2HB H 0 1 N N N 24.302 21.704 37.747 0.897  1.293  0.724  HB2 PBA 17 
PBA HD1 HD1 H 0 1 N N N 23.810 21.164 34.038 -2.130 0.312  -1.107 HD1 PBA 18 
PBA HD2 HD2 H 0 1 N N N 22.100 22.888 37.621 2.134  0.296  -1.109 HD2 PBA 19 
PBA HE1 HE1 H 0 1 N N N 22.268 22.524 32.648 -2.134 -0.294 -3.494 HE1 PBA 20 
PBA HE2 HE2 H 0 1 N N N 20.518 24.221 36.279 2.130  -0.315 -3.494 HE2 PBA 21 
PBA HZ  HZ  H 0 1 N N N 20.628 24.099 33.723 -0.003 -0.609 -4.687 HZ  PBA 22 
# 
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 
PBA B   O1  SING N N 1  
PBA B   O2  SING N N 2  
PBA B   CA  SING N N 3  
PBA O1  HO1 SING N N 4  
PBA O2  HO2 SING N N 5  
PBA CA  CB  SING N N 6  
PBA CA  HA1 SING N N 7  
PBA CA  HA2 SING N N 8  
PBA CB  CG  SING N N 9  
PBA CB  HB1 SING N N 10 
PBA CB  HB2 SING N N 11 
PBA CG  CD1 DOUB Y N 12 
PBA CG  CD2 SING Y N 13 
PBA CD1 CE1 SING Y N 14 
PBA CD1 HD1 SING N N 15 
PBA CD2 CE2 DOUB Y N 16 
PBA CD2 HD2 SING N N 17 
PBA CE1 CZ  DOUB Y N 18 
PBA CE1 HE1 SING N N 19 
PBA CE2 CZ  SING Y N 20 
PBA CE2 HE2 SING N N 21 
PBA CZ  HZ  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 
PBA SMILES           ACDLabs              10.04 OB(O)CCc1ccccc1                                               
PBA InChI            InChI                1.02b InChI=1/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2 
PBA InChIKey         InChI                1.02b VPRUMANMDWQMNF-UHFFFAOYAA                                     
PBA SMILES_CANONICAL CACTVS               3.341 OB(O)CCc1ccccc1                                               
PBA SMILES           CACTVS               3.341 OB(O)CCc1ccccc1                                               
PBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B(CCc1ccccc1)(O)O                                             
PBA SMILES           "OpenEye OEToolkits" 1.5.0 B(CCc1ccccc1)(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 
PBA "SYSTEMATIC NAME" ACDLabs              10.04 "(2-phenylethyl)boronic acid" 
PBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenethylboronic acid"       
# 
