data_BEZ
# 
_chem_comp.id                                    BEZ 
_chem_comp.name                                  "BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                         BOX 
_chem_comp.formula_weight                        122.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEZ 
_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        1DJR 
_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 
BEZ C   C   C 0 1 N N N -7.887 -21.966 15.013 -0.078 -0.000 1.647  C   BEZ 1  
BEZ O1  O1  O 0 1 N N N -8.694 -22.231 15.937 -1.149 0.000  2.219  O1  BEZ 2  
BEZ O2  O2  O 0 1 N N N -7.101 -20.985 15.120 1.065  -0.001 2.358  O2  BEZ 3  
BEZ C1  C1  C 0 1 Y N N -7.947 -22.755 13.717 -0.030 -0.000 0.170  C1  BEZ 4  
BEZ C2  C2  C 0 1 Y N N -6.872 -22.695 12.816 -1.214 0.000  -0.569 C2  BEZ 5  
BEZ C3  C3  C 0 1 Y N N -6.979 -23.426 11.625 -1.162 0.000  -1.948 C3  BEZ 6  
BEZ C4  C4  C 0 1 Y N N -8.104 -24.146 11.249 0.059  -0.000 -2.597 C4  BEZ 7  
BEZ C5  C5  C 0 1 Y N N -9.119 -24.290 12.192 1.237  -0.001 -1.870 C5  BEZ 8  
BEZ C6  C6  C 0 1 Y N N -9.017 -23.589 13.374 1.199  0.004  -0.491 C6  BEZ 9  
BEZ HO2 HO2 H 0 1 N N N -6.490 -20.784 14.420 1.034  -0.000 3.324  HO2 BEZ 10 
BEZ H2  H2  H 0 1 N N N -5.973 -22.093 13.036 -2.168 0.000  -0.064 H2  BEZ 11 
BEZ H3  H3  H 0 1 N N N -6.118 -23.435 10.935 -2.077 0.000  -2.521 H3  BEZ 12 
BEZ H4  H4  H 0 1 N N N -8.188 -24.586 10.241 0.095  -0.000 -3.676 H4  BEZ 13 
BEZ H5  H5  H 0 1 N N N -9.986 -24.946 12.006 2.187  -0.003 -2.383 H5  BEZ 14 
BEZ H6  H6  H 0 1 N N N -9.846 -23.702 14.092 2.118  0.003  0.075  H6  BEZ 15 
# 
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 
BEZ C  O1  DOUB N N 1  
BEZ C  O2  SING N N 2  
BEZ C  C1  SING N N 3  
BEZ O2 HO2 SING N N 4  
BEZ C1 C2  DOUB Y N 5  
BEZ C1 C6  SING Y N 6  
BEZ C2 C3  SING Y N 7  
BEZ C2 H2  SING N N 8  
BEZ C3 C4  DOUB Y N 9  
BEZ C3 H3  SING N N 10 
BEZ C4 C5  SING Y N 11 
BEZ C4 H4  SING N N 12 
BEZ C5 C6  DOUB Y N 13 
BEZ C5 H5  SING N N 14 
BEZ C6 H6  SING N N 15 
# 
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 
BEZ SMILES           ACDLabs              10.04 O=C(O)c1ccccc1                                          
BEZ InChI            InChI                1.02b InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H 
BEZ InChIKey         InChI                1.02b WPYMKLBDIGXBTP-FZOZFQFYCI                               
BEZ SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccccc1                                          
BEZ SMILES           CACTVS               3.341 OC(=O)c1ccccc1                                          
BEZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)O                                        
BEZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(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 
BEZ "SYSTEMATIC NAME" ACDLabs              10.04 "benzoic acid" 
BEZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "benzoic acid" 
# 
