data_HPX # _chem_comp.id HPX _chem_comp.name "(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-29 _chem_comp.pdbx_modified_date 2012-01-05 _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 218.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HPX _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 2DSA _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 HPX CB3 CB3 C 0 1 Y N N 37.954 14.325 -16.415 -4.234 -1.785 -0.001 CB3 HPX 1 HPX CB4 CB4 C 0 1 Y N N 36.823 14.116 -17.200 -5.357 -0.977 -0.000 CB4 HPX 2 HPX CB5 CB5 C 0 1 Y N N 35.715 13.454 -16.665 -5.226 0.401 0.000 CB5 HPX 3 HPX CB6 CB6 C 0 1 Y N N 35.746 13.013 -15.345 -3.973 0.978 0.000 CB6 HPX 4 HPX CB1 CB1 C 0 1 Y N N 36.873 13.223 -14.562 -2.835 0.168 0.000 CB1 HPX 5 HPX CB2 CB2 C 0 1 Y N N 37.978 13.878 -15.098 -2.975 -1.221 -0.000 CB2 HPX 6 HPX CA6 CA6 C 0 1 N N N 36.916 12.738 -13.145 -1.488 0.779 0.000 CA6 HPX 7 HPX OA4 OA4 O 0 1 N N N 38.001 12.547 -12.615 -1.370 1.991 -0.000 OA4 HPX 8 HPX CA5 CA5 C 0 1 N N N 35.684 12.478 -12.379 -0.300 -0.071 0.000 CA5 HPX 9 HPX CA4 CA4 C 0 1 N N N 35.663 11.398 -11.608 0.936 0.490 0.000 CA4 HPX 10 HPX CA3 CA3 C 0 1 N N N 34.491 11.056 -10.788 2.085 -0.332 0.000 CA3 HPX 11 HPX CA2 CA2 C 0 1 N N N 34.575 10.167 -9.790 3.322 0.229 -0.000 CA2 HPX 12 HPX OA3 OA3 O 0 1 N N N 35.692 9.521 -9.476 3.454 1.578 -0.000 OA3 HPX 13 HPX CA1 CA1 C 0 1 N N N 33.395 9.889 -9.009 4.521 -0.629 0.000 CA1 HPX 14 HPX OA2 OA2 O 0 1 N N N 32.305 10.324 -9.425 5.749 -0.072 -0.000 OA2 HPX 15 HPX OA1 OA1 O 0 1 N N N 33.516 9.238 -7.949 4.403 -1.838 0.000 OA1 HPX 16 HPX HB3 HB3 H 0 1 N N N 38.812 14.834 -16.829 -4.343 -2.859 0.003 HB3 HPX 17 HPX HB4 HB4 H 0 1 N N N 36.802 14.465 -18.222 -6.340 -1.423 -0.000 HB4 HPX 18 HPX HB5 HB5 H 0 1 N N N 34.838 13.285 -17.273 -6.106 1.026 -0.000 HB5 HPX 19 HPX HB6 HB6 H 0 1 N N N 34.889 12.505 -14.928 -3.872 2.053 0.000 HB6 HPX 20 HPX HB2 HB2 H 0 1 N N N 38.856 14.040 -14.490 -2.099 -1.853 -0.000 HB2 HPX 21 HPX HA5 HA5 H 0 1 N N N 34.833 13.140 -12.443 -0.405 -1.146 0.000 HA5 HPX 22 HPX HA4 HA4 H 0 1 N N N 36.529 10.753 -11.582 1.041 1.564 -0.000 HA4 HPX 23 HPX H1 H1 H 0 1 N N N 33.544 11.531 -10.995 1.980 -1.407 0.000 H1 HPX 24 HPX HA3 HA3 H 0 1 N N N 36.201 9.367 -10.263 4.371 1.883 -0.000 HA3 HPX 25 HPX HA2 HA2 H 0 1 N N N 31.615 10.082 -8.819 6.505 -0.675 -0.000 HA2 HPX 26 # 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 HPX CB3 CB4 SING Y N 1 HPX CB3 CB2 DOUB Y N 2 HPX CB3 HB3 SING N N 3 HPX CB4 CB5 DOUB Y N 4 HPX CB4 HB4 SING N N 5 HPX CB5 CB6 SING Y N 6 HPX CB5 HB5 SING N N 7 HPX CB6 CB1 DOUB Y N 8 HPX CB6 HB6 SING N N 9 HPX CB1 CB2 SING Y N 10 HPX CB1 CA6 SING N N 11 HPX CB2 HB2 SING N N 12 HPX CA6 OA4 DOUB N N 13 HPX CA6 CA5 SING N N 14 HPX CA5 CA4 DOUB N E 15 HPX CA5 HA5 SING N N 16 HPX CA4 CA3 SING N N 17 HPX CA4 HA4 SING N N 18 HPX CA3 CA2 DOUB N Z 19 HPX CA3 H1 SING N N 20 HPX CA2 OA3 SING N N 21 HPX CA2 CA1 SING N N 22 HPX OA3 HA3 SING N N 23 HPX CA1 OA2 SING N N 24 HPX CA1 OA1 DOUB N N 25 HPX OA2 HA2 SING N N 26 # 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 HPX SMILES ACDLabs 10.04 "O=C(\C=C\C=C(/O)C(=O)O)c1ccccc1" HPX InChI InChI 1.03 "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-" HPX InChIKey InChI 1.03 RDRDHXDYMGUCKE-KXBBGWRGSA-N HPX SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(/O)=C/C=C/C(=O)c1ccccc1" HPX SMILES CACTVS 3.385 "OC(=O)C(O)=CC=CC(=O)c1ccccc1" HPX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)C(=O)/C=C/C=C(/C(=O)O)\O" HPX SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)C(=O)C=CC=C(C(=O)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 HPX "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" HPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z,4E)-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic 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 HPX "Create component" 2006-06-29 RCSB HPX "Modify descriptor" 2011-06-04 RCSB HPX "Modify descriptor" 2012-01-05 RCSB HPX "Modify coordinates" 2012-01-05 RCSB #