data_791
# 
_chem_comp.id                                    791 
_chem_comp.name                                  "2-PHENYLMALONIC 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                         RU78191 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                     791 
_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        1O4P 
_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 
791 C1  C1  C 0 1 Y N N 18.395 24.618 19.617 -3.374 0.126  0.344  C1  791 1  
791 C2  C2  C 0 1 Y N N 19.164 25.808 19.645 -2.985 -0.025 -0.974 C2  791 2  
791 C3  C3  C 0 1 Y N N 18.711 27.013 19.024 -1.642 -0.089 -1.295 C3  791 3  
791 C4  C4  C 0 1 Y N N 17.453 26.989 18.400 -0.688 -0.002 -0.298 C4  791 4  
791 C5  C5  C 0 1 Y N N 16.706 25.786 18.407 -1.078 0.143  1.020  C5  791 5  
791 C6  C6  C 0 1 Y N N 17.137 24.593 18.988 -2.421 0.212  1.341  C6  791 6  
791 C12 C12 C 0 1 N N N 16.857 28.154 17.664 0.776  -0.072 -0.648 C12 791 7  
791 C13 C13 C 0 1 N N N 15.452 28.564 18.081 1.458  1.199  -0.210 C13 791 8  
791 C14 C14 C 0 1 N N N 17.400 28.622 16.302 1.405  -1.248 0.054  C14 791 9  
791 O16 O16 O 0 1 N N N 14.716 28.854 17.072 2.774  1.361  -0.421 O16 791 10 
791 O17 O17 O 0 1 N N N 15.202 28.736 19.204 0.821  2.071  0.331  O17 791 11 
791 O18 O18 O 0 1 N N N 17.504 29.927 16.010 0.955  -2.490 -0.183 O18 791 12 
791 O19 O19 O 0 1 N N N 17.555 27.764 15.598 2.314  -1.072 0.831  O19 791 13 
791 H1  H1  H 0 1 N N N 18.780 23.699 20.090 -4.424 0.176  0.594  H1  791 14 
791 H2  H2  H 0 1 N N N 20.138 25.796 20.162 -3.730 -0.092 -1.753 H2  791 15 
791 H3  H3  H 0 1 N N N 19.315 27.935 19.026 -1.338 -0.207 -2.325 H3  791 16 
791 H5  H5  H 0 1 N N N 15.714 25.777 17.923 -0.333 0.210  1.799  H5  791 17 
791 H6  H6  H 0 1 N N N 16.517 23.681 18.952 -2.725 0.330  2.370  H6  791 18 
791 H12 H12 H 0 1 N N N 17.518 28.925 18.124 0.887  -0.191 -1.726 H12 791 19 
791 H16 H16 H 0 1 N N N 13.838 29.109 17.332 3.212  2.176  -0.140 H16 791 20 
791 H18 H18 H 0 1 N N N 17.839 30.215 15.169 1.359  -3.244 0.268  H18 791 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 
791 C1  C2  DOUB Y N 1  
791 C1  C6  SING Y N 2  
791 C1  H1  SING N N 3  
791 C2  C3  SING Y N 4  
791 C2  H2  SING N N 5  
791 C3  C4  DOUB Y N 6  
791 C3  H3  SING N N 7  
791 C4  C5  SING Y N 8  
791 C4  C12 SING N N 9  
791 C5  C6  DOUB Y N 10 
791 C5  H5  SING N N 11 
791 C6  H6  SING N N 12 
791 C12 C13 SING N N 13 
791 C12 C14 SING N N 14 
791 C12 H12 SING N N 15 
791 C13 O16 SING N N 16 
791 C13 O17 DOUB N N 17 
791 C14 O18 SING N N 18 
791 C14 O19 DOUB N N 19 
791 O16 H16 SING N N 20 
791 O18 H18 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 
791 SMILES           ACDLabs              10.04 O=C(O)C(C(=O)O)c1ccccc1                                                              
791 InChI            InChI                1.02b InChI=1/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/f/h10,12H 
791 InChIKey         InChI                1.02b WWYDYZMNFQIYPT-QIQUEDJNCM                                                            
791 SMILES_CANONICAL CACTVS               3.341 OC(=O)C(C(O)=O)c1ccccc1                                                              
791 SMILES           CACTVS               3.341 OC(=O)C(C(O)=O)c1ccccc1                                                              
791 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(C(=O)O)C(=O)O                                                            
791 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(C(=O)O)C(=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 
791 "SYSTEMATIC NAME" ACDLabs              10.04 "phenylpropanedioic acid"   
791 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phenylpropanedioic acid" 
# 
