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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/f/h12H 
ENO InChIKey         InChI                1.02b KKADPXVIOXHVKN-XWKXFZRBCZ                                                     
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                                                       
# 
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" 
# 
