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 2011-06-04 _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 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-]" HPK InChI InChI 1.03 "InChI=1S/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+" HPK InChIKey InChI 1.03 QPGAZPBFRAAJBD-XBXARRHUSA-M # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HPK "Create component" 2007-05-14 RCSB HPK "Modify descriptor" 2011-06-04 RCSB #