data_ANN
# 
_chem_comp.id                                    ANN 
_chem_comp.name                                  "4-METHOXYBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "P-ANISIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-20 
_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                        152.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANN 
_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        1O2E 
_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 
ANN C8  C8  C 0 1 N N N 30.277 -1.214 67.827 0.866  -0.001 3.641  C8  ANN 1  
ANN O3  O3  O 0 1 N N N 29.525 -0.391 66.884 -0.456 -0.000 3.101  O3  ANN 2  
ANN C5  C5  C 0 1 Y N N 29.845 0.918  66.718 -0.328 -0.000 1.750  C5  ANN 3  
ANN C6  C6  C 0 1 Y N N 30.861 1.642  67.362 -1.462 0.000  0.946  C6  ANN 4  
ANN C7  C7  C 0 1 Y N N 31.047 3.009  67.072 -1.337 0.000  -0.424 C7  ANN 5  
ANN C2  C2  C 0 1 Y N N 30.211 3.701  66.123 -0.067 0.000  -1.008 C2  ANN 6  
ANN C3  C3  C 0 1 Y N N 29.214 2.923  65.501 1.070  -0.000 -0.196 C3  ANN 7  
ANN C4  C4  C 0 1 Y N N 29.011 1.564  65.774 0.936  0.004  1.174  C4  ANN 8  
ANN C1  C1  C 0 1 N N N 31.223 4.695  65.540 0.072  -0.000 -2.476 C1  ANN 9  
ANN O1  O1  O 0 1 N N N 30.844 5.470  64.654 1.297  -0.000 -3.036 O1  ANN 10 
ANN O2  O2  O 0 1 N N N 32.444 4.718  65.983 -0.918 -0.000 -3.180 O2  ANN 11 
ANN H81 1H8 H 0 1 N N N 30.014 -2.289 67.963 0.814  -0.002 4.730  H81 ANN 12 
ANN H82 2H8 H 0 1 N N N 31.359 -1.146 67.568 1.396  -0.892 3.302  H82 ANN 13 
ANN H83 3H8 H 0 1 N N N 30.254 -0.716 68.824 1.397  0.888  3.303  H83 ANN 14 
ANN H6  H6  H 0 1 N N N 31.512 1.137  68.095 -2.443 0.000  1.398  H6  ANN 15 
ANN H7  H7  H 0 1 N N N 31.857 3.544  67.594 -2.219 0.000  -1.048 H7  ANN 16 
ANN H3  H3  H 0 1 N N N 28.555 3.404  64.758 2.054  -0.001 -0.643 H3  ANN 17 
ANN H4  H4  H 0 1 N N N 28.209 1.012  65.255 1.815  0.004  1.802  H4  ANN 18 
ANN HO1 HO1 H 0 1 N N N 31.470 6.085  64.292 1.388  -0.001 -3.999 HO1 ANN 19 
# 
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 
ANN C8 O3  SING N N 1  
ANN C8 H81 SING N N 2  
ANN C8 H82 SING N N 3  
ANN C8 H83 SING N N 4  
ANN O3 C5  SING N N 5  
ANN C5 C6  DOUB Y N 6  
ANN C5 C4  SING Y N 7  
ANN C6 C7  SING Y N 8  
ANN C6 H6  SING N N 9  
ANN C7 C2  DOUB Y N 10 
ANN C7 H7  SING N N 11 
ANN C2 C3  SING Y N 12 
ANN C2 C1  SING N N 13 
ANN C3 C4  DOUB Y N 14 
ANN C3 H3  SING N N 15 
ANN C4 H4  SING N N 16 
ANN C1 O1  SING N N 17 
ANN C1 O2  DOUB N N 18 
ANN O1 HO1 SING N N 19 
# 
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 
ANN SMILES           ACDLabs              10.04 O=C(O)c1ccc(OC)cc1                                                 
ANN InChI            InChI                1.02b InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H 
ANN InChIKey         InChI                1.02b ZEYHEAKUIGZSGI-BGGKNDAXCW                                          
ANN SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)C(O)=O                                                 
ANN SMILES           CACTVS               3.341 COc1ccc(cc1)C(O)=O                                                 
ANN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)C(=O)O                                                 
ANN SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)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 
ANN "SYSTEMATIC NAME" ACDLabs              10.04 "4-methoxybenzoic acid" 
ANN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methoxybenzoic acid" 
# 
