data_BHK
# 
_chem_comp.id                                    BHK 
_chem_comp.name                                  "(2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        222.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3FVL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BHK CAH  CAH  C 0 1 Y N N 7.305  0.998  -38.281 -2.653 -1.536 -0.335 CAH  BHK 1  
BHK CAI  CAI  C 0 1 Y N N 6.441  0.328  -37.423 -3.854 -1.298 -0.977 CAI  BHK 2  
BHK CAJ  CAJ  C 0 1 Y N N 6.896  -0.761 -36.686 -4.501 -0.088 -0.805 CAJ  BHK 3  
BHK CAK  CAK  C 0 1 Y N N 8.216  -1.179 -36.808 -3.947 0.883  0.008  CAK  BHK 4  
BHK CAL  CAL  C 0 1 Y N N 9.081  -0.508 -37.666 -2.747 0.644  0.650  CAL  BHK 5  
BHK CAG  CAG  C 0 1 Y N N 8.626  0.580  -38.402 -2.099 -0.565 0.478  CAG  BHK 6  
BHK CAD  CAD  C 0 1 N N N 9.581  1.309  -39.350 -0.790 -0.825 1.178  CAD  BHK 7  
BHK CAB  CAB  C 0 1 N N R 10.027 0.383  -40.483 0.366  -0.372 0.283  CAB  BHK 8  
BHK CAC  CAC  C 0 1 N N N 8.832  0.091  -41.393 0.302  1.122  0.098  CAC  BHK 9  
BHK OAN  OAN  O 0 1 N N N 7.927  0.953  -41.435 1.222  1.745  -0.655 OAN  BHK 10 
BHK OAM  OAM  O 0 1 N N N 8.850  -0.985 -42.029 -0.577 1.760  0.627  OAM  BHK 11 
BHK CAA  CAA  C 0 1 N N N 11.128 1.063  -41.301 1.696  -0.749 0.938  CAA  BHK 12 
BHK CAE  CAE  C 0 1 N N N 11.771 0.070  -42.271 2.829  -0.415 0.002  CAE  BHK 13 
BHK OAO  OAO  O 0 1 N N N 11.631 -1.140 -42.103 2.597  0.075  -1.077 OAO  BHK 14 
BHK CAF  CAF  C 0 1 N N N 12.604 0.597  -43.442 4.252  -0.691 0.414  CAF  BHK 15 
BHK OAP  OAP  O 0 1 N N N 12.992 -0.470 -44.312 5.137  -0.290 -0.635 OAP  BHK 16 
BHK HAH  HAH  H 0 1 N N N 6.951  1.843  -38.853 -2.150 -2.483 -0.465 HAH  BHK 17 
BHK HAI  HAI  H 0 1 N N N 5.415  0.653  -37.328 -4.287 -2.057 -1.612 HAI  BHK 18 
BHK HAJ  HAJ  H 0 1 N N N 6.224  -1.281 -36.020 -5.439 0.098  -1.307 HAJ  BHK 19 
BHK HAK  HAK  H 0 1 N N N 8.570  -2.025 -36.237 -4.452 1.828  0.141  HAK  BHK 20 
BHK HAL  HAL  H 0 1 N N N 10.107 -0.832 -37.760 -2.314 1.403  1.285  HAL  BHK 21 
BHK HAD  HAD  H 0 1 N N N 9.066  2.181  -39.780 -0.762 -0.269 2.115  HAD  BHK 22 
BHK HADA HADA H 0 0 N N N 10.468 1.629  -38.783 -0.693 -1.891 1.384  HADA BHK 23 
BHK HAB  HAB  H 0 1 N N N 10.413 -0.555 -40.059 0.287  -0.862 -0.688 HAB  BHK 24 
BHK HOAN HOAN H 0 0 N N N 7.244  0.667  -42.030 1.140  2.704  -0.745 HOAN BHK 25 
BHK HAA  HAA  H 0 1 N N N 10.689 1.893  -41.874 1.815  -0.191 1.866  HAA  BHK 26 
BHK HAAA HAAA H 0 0 N N N 11.900 1.438  -40.613 1.705  -1.818 1.153  HAAA BHK 27 
BHK HAF  HAF  H 0 1 N N N 12.004 1.323  -44.011 4.484  -0.130 1.319  HAF  BHK 28 
BHK HAFA HAFA H 0 0 N N N 13.511 1.074  -43.043 4.375  -1.757 0.605  HAFA BHK 29 
BHK HOAP HOAP H 0 0 N N N 13.078 -0.141 -45.199 6.072  -0.439 -0.438 HOAP BHK 30 
# 
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 
BHK CAH CAI  DOUB Y N 1  
BHK CAH CAG  SING Y N 2  
BHK CAI CAJ  SING Y N 3  
BHK CAJ CAK  DOUB Y N 4  
BHK CAK CAL  SING Y N 5  
BHK CAL CAG  DOUB Y N 6  
BHK CAG CAD  SING N N 7  
BHK CAD CAB  SING N N 8  
BHK CAB CAC  SING N N 9  
BHK CAB CAA  SING N N 10 
BHK CAC OAN  SING N N 11 
BHK CAC OAM  DOUB N N 12 
BHK CAA CAE  SING N N 13 
BHK CAE OAO  DOUB N N 14 
BHK CAE CAF  SING N N 15 
BHK CAF OAP  SING N N 16 
BHK CAH HAH  SING N N 17 
BHK CAI HAI  SING N N 18 
BHK CAJ HAJ  SING N N 19 
BHK CAK HAK  SING N N 20 
BHK CAL HAL  SING N N 21 
BHK CAD HAD  SING N N 22 
BHK CAD HADA SING N N 23 
BHK CAB HAB  SING N N 24 
BHK OAN HOAN SING N N 25 
BHK CAA HAA  SING N N 26 
BHK CAA HAAA SING N N 27 
BHK CAF HAF  SING N N 28 
BHK CAF HAFA SING N N 29 
BHK OAP HOAP SING N N 30 
# 
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 
BHK SMILES           ACDLabs              10.04 "O=C(CO)CC(C(=O)O)Cc1ccccc1"                                                                         
BHK SMILES_CANONICAL CACTVS               3.341 "OCC(=O)C[C@@H](Cc1ccccc1)C(O)=O"                                                                    
BHK SMILES           CACTVS               3.341 "OCC(=O)C[CH](Cc1ccccc1)C(O)=O"                                                                      
BHK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](CC(=O)CO)C(=O)O"                                                                   
BHK SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(CC(=O)CO)C(=O)O"                                                                       
BHK InChI            InChI                1.03  "InChI=1S/C12H14O4/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,15,16)/t10-/m1/s1" 
BHK InChIKey         InChI                1.03  HHXVRTWUQBYAFG-SNVBAGLBSA-N                                                                          
# 
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 
BHK "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid"         
BHK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-5-hydroxy-4-oxo-2-(phenylmethyl)pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BHK "Create component"     2009-01-22 PDBJ 
BHK "Modify aromatic_flag" 2011-06-04 RCSB 
BHK "Modify descriptor"    2011-06-04 RCSB 
# 
