data_HPK
# 
_chem_comp.id                                    HPK 
_chem_comp.name                                  (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2007-05-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        217.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HPK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
HPK CB3  CB3  C 0  1 Y N N 4.636  14.264 -15.883 4.488  -1.469 0.369  CB3  HPK 1  
HPK CB4  CB4  C 0  1 Y N N 4.581  13.239 -14.936 5.398  -0.618 -0.232 CB4  HPK 2  
HPK CB5  CB5  C 0  1 Y N N 3.380  12.616 -14.653 4.990  0.610  -0.722 CB5  HPK 3  
HPK CB6  CB6  C 0  1 Y N N 2.229  12.992 -15.342 3.671  0.995  -0.614 CB6  HPK 4  
HPK CB1  CB1  C 0  1 Y N N 2.273  14.028 -16.285 2.744  0.141  -0.008 CB1  HPK 5  
HPK CB2  CB2  C 0  1 Y N N 3.488  14.665 -16.559 3.164  -1.099 0.484  CB2  HPK 6  
HPK CA6  CA6  C 0  1 N N N 1.013  14.446 -17.009 1.334  0.545  0.111  CA6  HPK 7  
HPK OA4  OA4  O 0  1 N N N 0.882  15.628 -17.341 0.973  1.620  -0.316 OA4  HPK 8  
HPK CA5  CA5  C 0  1 N N N -0.030 13.368 -17.233 0.338  -0.379 0.765  CA5  HPK 9  
HPK CA4  CA4  C 0  1 N N N -1.465 13.832 -17.342 -1.024 0.266  0.761  CA4  HPK 10 
HPK CA3  CA3  C 0  1 N N N -1.830 14.628 -18.349 -2.066 -0.377 0.223  CA3  HPK 11 
HPK CA2  CA2  C 0  1 N N N -3.227 15.086 -18.459 -3.389 0.250  0.219  CA2  HPK 12 
HPK OA3  OA3  O 0  1 N N N -4.069 14.847 -17.577 -3.541 1.353  0.702  OA3  HPK 13 
HPK CA1  CA1  C 0  1 N N N -3.572 15.813 -19.684 -4.555 -0.469 -0.382 CA1  HPK 14 
HPK OA2  OA2  O -1 1 N N N -4.727 16.250 -19.839 -4.403 -1.578 -0.869 OA2  HPK 15 
HPK OA1  OA1  O 0  1 N N N -2.694 15.950 -20.562 -5.658 0.053  -0.386 OA1  HPK 16 
HPK HB3  HB3  H 0  1 N N N 5.578  14.750 -16.092 4.813  -2.428 0.746  HB3  HPK 17 
HPK HB4  HB4  H 0  1 N N N 5.480  12.932 -14.423 6.434  -0.914 -0.319 HB4  HPK 18 
HPK HB5  HB5  H 0  1 N N N 3.334  11.842 -13.902 5.707  1.268  -1.190 HB5  HPK 19 
HPK HB6  HB6  H 0  1 N N N 1.297  12.482 -15.148 3.354  1.954  -0.997 HB6  HPK 20 
HPK HB2  HB2  H 0  1 N N N 3.534  15.460 -17.288 2.455  -1.764 0.953  HB2  HPK 21 
HPK HA51 1HA5 H 0  0 N N N 0.221  12.863 -18.177 0.298  -1.318 0.214  HA51 HPK 22 
HPK HA52 2HA5 H 0  0 N N N 0.007  12.729 -16.338 0.645  -0.574 1.793  HA52 HPK 23 
HPK HA4  HA4  H 0  1 N N N -2.192 13.520 -16.607 -1.158 1.247  1.191  HA4  HPK 24 
HPK HA3  HA3  H 0  1 N N N -1.101 14.937 -19.084 -1.932 -1.358 -0.207 HA3  HPK 25 
# 
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 
HPK CB3 CB2  SING Y N 1  
HPK CB3 CB4  DOUB Y N 2  
HPK CB3 HB3  SING N N 3  
HPK CB4 CB5  SING Y N 4  
HPK CB4 HB4  SING N N 5  
HPK CB5 CB6  DOUB Y N 6  
HPK CB5 HB5  SING N N 7  
HPK CB6 CB1  SING Y N 8  
HPK CB6 HB6  SING N N 9  
HPK CB1 CA6  SING N N 10 
HPK CB1 CB2  DOUB Y N 11 
HPK CB2 HB2  SING N N 12 
HPK CA6 OA4  DOUB N N 13 
HPK CA6 CA5  SING N N 14 
HPK CA5 CA4  SING N N 15 
HPK CA5 HA51 SING N N 16 
HPK CA5 HA52 SING N N 17 
HPK CA4 CA3  DOUB N E 18 
HPK CA4 HA4  SING N N 19 
HPK CA3 CA2  SING N N 20 
HPK CA3 HA3  SING N N 21 
HPK CA2 CA1  SING N N 22 
HPK CA2 OA3  DOUB N N 23 
HPK CA1 OA1  DOUB N N 24 
HPK CA1 OA2  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 
HPK SMILES           ACDLabs              10.04 O=C(c1ccccc1)C\C=C\C(=O)C([O-])=O                                                                       
HPK InChI            InChI                1.02b InChI=1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+/fC12H9O4/q-1 
HPK InChIKey         InChI                1.02b QPGAZPBFRAAJBD-CEURVWRTDV                                                                               
HPK SMILES_CANONICAL CACTVS               3.341 [O-]C(=O)C(=O)/C=C/CC(=O)c1ccccc1                                                                       
HPK SMILES           CACTVS               3.341 [O-]C(=O)C(=O)C=CCC(=O)c1ccccc1                                                                         
HPK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)C\C=C\C(=O)C(=O)[O-]                                                                     
HPK SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)CC=CC(=O)C(=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 
HPK "SYSTEMATIC NAME" ACDLabs              10.04 (3E)-2,6-dioxo-6-phenylhex-3-enoate 
HPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-2,6-dioxo-6-phenyl-hex-3-enoate 
# 
