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 #