data_173
# 
_chem_comp.id                                    173 
_chem_comp.name                                  "BENZOYL-FORMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "OXO(PHENYL)ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-09 
_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                        150.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     173 
_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        1SZE 
_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 
173 O1B O1B O 0 1 N N N 69.102 58.390 -5.197 0.025  0.102  3.320  O1B 173 1  
173 C1  C1  C 0 1 N N N 68.506 57.321 -4.972 0.381  0.018  2.025  C1  173 2  
173 O1A O1A O 0 1 N N N 67.304 57.231 -4.596 1.554  -0.007 1.718  O1A 173 3  
173 C2  C2  C 0 1 N N N 69.212 55.992 -5.189 -0.668 -0.044 0.966  C2  173 4  
173 O2  O2  O 0 1 N N N 68.659 55.048 -4.637 -1.839 -0.115 1.275  O2  173 5  
173 C1G C1G C 0 1 Y N N 70.348 55.794 -5.995 -0.282 -0.019 -0.456 C1G 173 6  
173 C2D C2D C 0 1 Y N N 71.245 56.775 -6.379 -1.265 0.054  -1.450 C2D 173 7  
173 C2E C2E C 0 1 Y N N 72.352 56.503 -7.205 -0.895 0.078  -2.778 C2E 173 8  
173 C3  C3  C 0 1 Y N N 72.593 55.229 -7.683 0.442  0.029  -3.129 C3  173 9  
173 C1E C1E C 0 1 Y N N 71.702 54.239 -7.317 1.420  -0.043 -2.151 C1E 173 10 
173 C1D C1D C 0 1 Y N N 70.603 54.527 -6.497 1.067  -0.062 -0.819 C1D 173 11 
173 HOX HOX H 0 1 N N N 70.006 58.458 -5.480 0.705  0.143  4.006  HOX 173 12 
173 H2D H2D H 0 1 N N N 71.073 57.802 -6.017 -2.309 0.092  -1.177 H2D 173 13 
173 H2E H2E H 0 1 N N N 73.050 57.310 -7.485 -1.652 0.134  -3.546 H2E 173 14 
173 H3  H3  H 0 1 N N N 73.460 55.012 -8.329 0.725  0.047  -4.171 H3  173 15 
173 H1E H1E H 0 1 N N N 71.869 53.212 -7.682 2.461  -0.081 -2.434 H1E 173 16 
173 H1D H1D H 0 1 N N N 69.904 53.716 -6.233 1.831  -0.119 -0.058 H1D 173 17 
# 
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 
173 O1B C1  SING N N 1  
173 O1B HOX SING N N 2  
173 C1  O1A DOUB N N 3  
173 C1  C2  SING N N 4  
173 C2  O2  DOUB N N 5  
173 C2  C1G SING N N 6  
173 C1G C2D DOUB Y N 7  
173 C1G C1D SING Y N 8  
173 C2D C2E SING Y N 9  
173 C2D H2D SING N N 10 
173 C2E C3  DOUB Y N 11 
173 C2E H2E SING N N 12 
173 C3  C1E SING Y N 13 
173 C3  H3  SING N N 14 
173 C1E C1D DOUB Y N 15 
173 C1E H1E SING N N 16 
173 C1D H1D SING N N 17 
# 
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 
173 SMILES           ACDLabs              10.04 O=C(C(=O)O)c1ccccc1                                              
173 InChI            InChI                1.02b InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H 
173 InChIKey         InChI                1.02b FAQJJMHZNSSFSM-KZFATGLACS                                        
173 SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)c1ccccc1                                              
173 SMILES           CACTVS               3.341 OC(=O)C(=O)c1ccccc1                                              
173 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)C(=O)O                                            
173 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=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 
173 "SYSTEMATIC NAME" ACDLabs              10.04 "oxo(phenyl)acetic acid"       
173 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxo-2-phenyl-ethanoic acid" 
# 
