data_HPZ # _chem_comp.id HPZ _chem_comp.name "(2E,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 2007-05-15 _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 218.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HPZ _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 HPZ CB3 CB3 C 0 1 Y N N 3.860 14.320 -14.986 4.346 -1.502 0.186 CB3 HPZ 1 HPZ CB4 CB4 C 0 1 Y N N 3.716 12.999 -14.569 5.313 -0.514 0.129 CB4 HPZ 2 HPZ CB5 CB5 C 0 1 Y N N 2.592 12.258 -14.950 4.947 0.813 -0.010 CB5 HPZ 3 HPZ CB6 CB6 C 0 1 Y N N 1.589 12.824 -15.762 3.614 1.160 -0.092 CB6 HPZ 4 HPZ CB1 CB1 C 0 1 Y N N 1.741 14.141 -16.182 2.634 0.167 -0.036 CB1 HPZ 5 HPZ CB2 CB2 C 0 1 Y N N 2.870 14.877 -15.804 3.010 -1.170 0.105 CB2 HPZ 6 HPZ CA6 CA6 C 0 1 N N N 0.707 14.798 -17.059 1.203 0.531 -0.124 CA6 HPZ 7 HPZ OA4 OA4 O 0 1 N N N 0.577 16.000 -16.949 0.878 1.698 -0.247 OA4 HPZ 8 HPZ CA5 CA5 C 0 1 N N N -0.071 14.067 -18.080 0.179 -0.510 -0.064 CA5 HPZ 9 HPZ CA4 CA4 C 0 1 N N N -1.145 14.632 -18.653 -1.134 -0.176 -0.146 CA4 HPZ 10 HPZ CA3 CA3 C 0 1 N N N -1.862 13.916 -19.712 -2.123 -1.182 -0.088 CA3 HPZ 11 HPZ CA2 CA2 C 0 1 N N N -2.831 14.454 -20.495 -3.437 -0.841 -0.036 CA2 HPZ 12 HPZ OA3 OA3 O 0 1 N N N -3.386 13.700 -21.443 -4.391 -1.798 -0.141 OA3 HPZ 13 HPZ CA1 CA1 C 0 1 N N N -3.362 15.809 -20.357 -3.826 0.572 0.135 CA1 HPZ 14 HPZ OA2 OA2 O 0 1 N N N -4.602 15.966 -20.430 -2.974 1.417 0.327 OA2 HPZ 15 HPZ OA1 OA1 O 0 1 N N N -2.626 16.794 -20.196 -5.126 0.925 0.079 OA1 HPZ 16 HPZ HB3 HB3 H 0 1 N N N 4.718 14.903 -14.684 4.639 -2.537 0.290 HB3 HPZ 17 HPZ HB4 HB4 H 0 1 N N N 4.475 12.545 -13.949 6.358 -0.780 0.194 HB4 HPZ 18 HPZ HB5 HB5 H 0 1 N N N 2.491 11.236 -14.616 5.707 1.580 -0.053 HB5 HPZ 19 HPZ HB6 HB6 H 0 1 N N N 0.722 12.248 -16.051 3.330 2.196 -0.200 HB6 HPZ 20 HPZ HB2 HB2 H 0 1 N N N 2.979 15.894 -16.150 2.256 -1.942 0.149 HB2 HPZ 21 HPZ HA5 HA5 H 0 1 N N N 0.227 13.070 -18.368 0.467 -1.545 0.044 HA5 HPZ 22 HPZ HA4 HA4 H 0 1 N N N -1.479 15.609 -18.336 -1.422 0.859 -0.255 HA4 HPZ 23 HPZ HA3 HA3 H 0 1 N N N -1.599 12.882 -19.882 -1.835 -2.223 -0.085 HA3 HPZ 24 HPZ HOA3 HOA3 H 0 0 N N N -3.518 14.221 -22.226 -5.295 -1.459 -0.093 HOA3 HPZ 25 HPZ HOA1 HOA1 H 0 0 N N N -3.156 17.581 -20.149 -5.331 1.862 0.197 HOA1 HPZ 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 HPZ CB3 CB2 SING Y N 1 HPZ CB3 CB4 DOUB Y N 2 HPZ CB3 HB3 SING N N 3 HPZ CB4 CB5 SING Y N 4 HPZ CB4 HB4 SING N N 5 HPZ CB5 CB6 DOUB Y N 6 HPZ CB5 HB5 SING N N 7 HPZ CB6 CB1 SING Y N 8 HPZ CB6 HB6 SING N N 9 HPZ CB1 CA6 SING N N 10 HPZ CB1 CB2 DOUB Y N 11 HPZ CB2 HB2 SING N N 12 HPZ CA6 CA5 SING N N 13 HPZ CA6 OA4 DOUB N N 14 HPZ CA5 CA4 DOUB N E 15 HPZ CA5 HA5 SING N N 16 HPZ CA4 CA3 SING N N 17 HPZ CA4 HA4 SING N N 18 HPZ CA3 CA2 DOUB N E 19 HPZ CA3 HA3 SING N N 20 HPZ CA2 OA3 SING N N 21 HPZ CA2 CA1 SING N N 22 HPZ OA3 HOA3 SING N N 23 HPZ CA1 OA2 DOUB N N 24 HPZ CA1 OA1 SING N N 25 HPZ OA1 HOA1 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 HPZ SMILES ACDLabs 10.04 "O=C(\C=C\C=C(\O)C(=O)O)c1ccccc1" HPZ SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(\O)=C/C=C/C(=O)c1ccccc1" HPZ SMILES CACTVS 3.341 "OC(=O)C(O)=CC=CC(=O)c1ccccc1" HPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)\C=C\C=C(/C(=O)O)\O" HPZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O" HPZ 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+" HPZ InChIKey InChI 1.03 RDRDHXDYMGUCKE-VCABWLAWSA-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 HPZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" HPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E,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 HPZ "Create component" 2007-05-15 RCSB HPZ "Modify descriptor" 2011-06-04 RCSB #