data_ENO # _chem_comp.id ENO _chem_comp.name "3-(4-HYDROXY-PHENYL)PYRUVIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HPP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 180.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CA7 _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 ENO O4 O4 O 0 1 N N N 18.753 -36.899 69.054 1.278 0.012 1.264 O4 ENO 1 ENO C9 C9 C 0 1 Y N N 19.724 -35.579 64.595 -0.407 -1.202 -1.235 C9 ENO 2 ENO C8 C8 C 0 1 Y N N 19.883 -34.793 63.464 -0.013 -1.201 -2.560 C8 ENO 3 ENO C7 C7 C 0 1 Y N N 19.492 -33.468 63.485 0.171 0.001 -3.226 C7 ENO 4 ENO C6 C6 C 0 1 Y N N 18.946 -32.909 64.635 -0.038 1.200 -2.560 C6 ENO 5 ENO C5 C5 C 0 1 Y N N 18.786 -33.696 65.773 -0.436 1.193 -1.237 C5 ENO 6 ENO C4 C4 C 0 1 Y N N 19.174 -35.049 65.765 -0.615 -0.006 -0.574 C4 ENO 7 ENO O3 O3 O 0 1 N N N 19.648 -32.716 62.371 0.558 0.005 -4.529 O3 ENO 8 ENO C3 C3 C 0 1 N N N 18.982 -35.930 67.002 -1.043 -0.010 0.870 C3 ENO 9 ENO C2 C2 C 0 1 N N N 19.007 -35.772 68.319 0.175 0.001 1.756 C2 ENO 10 ENO C1 C1 C 0 1 N N N 19.251 -34.603 69.223 0.019 0.000 3.238 C1 ENO 11 ENO O2 O2 O 0 1 N N N 19.201 -34.751 70.456 -1.088 -0.010 3.732 O2 ENO 12 ENO O1 O1 O 0 1 N N N 19.500 -33.501 68.710 1.108 0.011 4.029 O1 ENO 13 ENO H9 H9 H 0 1 N N N 20.038 -36.635 64.563 -0.551 -2.138 -0.716 H9 ENO 14 ENO H8 H8 H 0 1 N N N 20.320 -35.222 62.547 0.149 -2.135 -3.076 H8 ENO 15 ENO H6 H6 H 0 1 N N N 18.642 -31.848 64.644 0.106 2.138 -3.076 H6 ENO 16 ENO H5 H5 H 0 1 N N N 18.351 -33.247 66.681 -0.600 2.126 -0.718 H5 ENO 17 ENO HO3 HO3 H 0 1 N N N 19.379 -31.804 62.385 -0.249 -0.002 -5.060 HO3 ENO 18 ENO H31 1H3 H 0 1 N N N 17.980 -36.387 66.826 -1.630 -0.906 1.072 H31 ENO 19 ENO H32 2H3 H 0 1 N N N 19.718 -36.751 66.837 -1.648 0.873 1.072 H32 ENO 20 ENO HO1 HO1 H 0 1 N N N 19.654 -32.759 69.283 1.007 0.010 4.991 HO1 ENO 21 # # 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 ENO O4 C2 DOUB N N 1 ENO C9 C8 DOUB Y N 2 ENO C9 C4 SING Y N 3 ENO C9 H9 SING N N 4 ENO C8 C7 SING Y N 5 ENO C8 H8 SING N N 6 ENO C7 C6 DOUB Y N 7 ENO C7 O3 SING N N 8 ENO C6 C5 SING Y N 9 ENO C6 H6 SING N N 10 ENO C5 C4 DOUB Y N 11 ENO C5 H5 SING N N 12 ENO C4 C3 SING N N 13 ENO O3 HO3 SING N N 14 ENO C3 C2 SING N N 15 ENO C3 H31 SING N N 16 ENO C3 H32 SING N N 17 ENO C2 C1 SING N N 18 ENO C1 O2 DOUB N N 19 ENO C1 O1 SING N N 20 ENO O1 HO1 SING N N 21 # # 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 ENO SMILES ACDLabs 10.04 "O=C(O)C(=O)Cc1ccc(O)cc1" ENO SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)Cc1ccc(O)cc1" ENO SMILES CACTVS 3.341 "OC(=O)C(=O)Cc1ccc(O)cc1" ENO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(=O)C(=O)O)O" ENO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(=O)C(=O)O)O" ENO InChI InChI 1.03 "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" ENO InChIKey InChI 1.03 KKADPXVIOXHVKN-UHFFFAOYSA-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 ENO "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-hydroxyphenyl)-2-oxopropanoic acid" ENO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-hydroxyphenyl)-2-oxo-propanoic 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 ENO "Create component" 1999-07-08 PDBJ ENO "Modify descriptor" 2011-06-04 RCSB ENO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ENO _pdbx_chem_comp_synonyms.name HPP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##