data_A29
# 
_chem_comp.id                                    A29 
_chem_comp.name                                  "2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C8 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        166.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A29 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2WA3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A29 C8 C8 C 0 1 N N N 22.684 26.061 27.796 2.448  -0.181 -0.034 C8 A29 1  
A29 O1 O1 O 0 1 N N N 22.677 25.067 27.047 2.328  -1.388 -0.027 O1 A29 2  
A29 O2 O2 O 0 1 N N N 23.717 26.810 27.899 3.670  0.373  -0.131 O2 A29 3  
A29 C7 C7 C 0 1 N N N 21.389 26.454 28.555 1.239  0.690  0.061  C7 A29 4  
A29 C1 C1 C 0 1 Y N N 20.036 25.750 28.451 -0.106 0.087  0.042  C1 A29 5  
A29 C2 C2 C 0 1 Y N N 18.941 26.342 29.074 -1.241 0.904  -0.001 C2 A29 6  
A29 C3 C3 C 0 1 Y N N 17.646 25.815 28.994 -2.500 0.331  -0.018 C3 A29 7  
A29 C4 C4 C 0 1 Y N N 17.395 24.655 28.273 -2.635 -1.052 0.008  C4 A29 8  
A29 C5 C5 C 0 1 Y N N 18.471 24.042 27.625 -1.515 -1.862 0.051  C5 A29 9  
A29 C6 C6 C 0 1 Y N N 19.779 24.589 27.711 -0.254 -1.304 0.063  C6 A29 10 
A29 O3 O3 O 0 1 N N N 16.620 26.446 29.650 -3.605 1.120  -0.060 O3 A29 11 
A29 O7 O7 O 0 1 N N N 21.437 27.451 29.266 1.364  1.893  0.152  O7 A29 12 
A29 H2 H2 H 0 1 N N N 24.407 26.477 27.337 4.422  -0.231 -0.193 H2 A29 13 
A29 HA HA H 0 1 N N N 19.097 27.246 29.643 -1.135 1.979  -0.021 HA A29 14 
A29 H6 H6 H 0 1 N N N 20.592 24.100 27.195 0.619  -1.939 0.091  H6 A29 15 
A29 H4 H4 H 0 1 N N N 16.400 24.240 28.215 -3.619 -1.496 -0.005 H4 A29 16 
A29 H3 H3 H 0 1 N N N 16.865 26.592 30.556 -3.905 1.331  -0.955 H3 A29 17 
A29 H5 H5 H 0 1 N N N 18.306 23.142 27.052 -1.628 -2.936 0.071  H5 A29 18 
# 
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 
A29 C8 O1 DOUB N N 1  
A29 C8 O2 SING N N 2  
A29 C8 C7 SING N N 3  
A29 C7 C1 SING N N 4  
A29 C7 O7 DOUB N N 5  
A29 C1 C2 SING Y N 6  
A29 C1 C6 DOUB Y N 7  
A29 C2 C3 DOUB Y N 8  
A29 C3 C4 SING Y N 9  
A29 C3 O3 SING N N 10 
A29 C4 C5 DOUB Y N 11 
A29 C5 C6 SING Y N 12 
A29 O2 H2 SING N N 13 
A29 C2 HA SING N N 14 
A29 C6 H6 SING N N 15 
A29 C4 H4 SING N N 16 
A29 O3 H3 SING N N 17 
A29 C5 H5 SING N N 18 
# 
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 
A29 SMILES           ACDLabs              10.04 "O=C(c1cc(O)ccc1)C(=O)O"                                          
A29 SMILES_CANONICAL CACTVS               3.352 "OC(=O)C(=O)c1cccc(O)c1"                                          
A29 SMILES           CACTVS               3.352 "OC(=O)C(=O)c1cccc(O)c1"                                          
A29 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)O)C(=O)C(=O)O"                                        
A29 SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)O)C(=O)C(=O)O"                                        
A29 InChI            InChI                1.03  "InChI=1S/C8H6O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,9H,(H,11,12)" 
A29 InChIKey         InChI                1.03  NBDYDHVCTKPDRI-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 
A29 "SYSTEMATIC NAME" ACDLabs              10.04 "(3-hydroxyphenyl)(oxo)acetic acid"       
A29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(3-hydroxyphenyl)-2-oxo-ethanoic 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 
A29 "Create component"     2009-02-02 EBI  
A29 "Modify aromatic_flag" 2011-06-04 RCSB 
A29 "Modify descriptor"    2011-06-04 RCSB 
#