data_3BZ
# 
_chem_comp.id                                    3BZ 
_chem_comp.name                                  3-chlorobenzoate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-29 
_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                        156.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3BZ 
_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        2QVX 
_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 
3BZ CL3 CL3 CL 0 0 N N N -13.966 48.313 -3.344 -2.865 -0.917 -0.001 CL3 3BZ 1  
3BZ C3  C3  C  0 1 Y N N -12.260 47.705 -3.472 -1.420 0.045  -0.001 C3  3BZ 2  
3BZ C4  C4  C  0 1 Y N N -11.976 46.531 -4.165 -1.510 1.427  -0.000 C4  3BZ 3  
3BZ C5  C5  C  0 1 Y N N -10.652 46.067 -4.252 -0.363 2.201  0.000  C5  3BZ 4  
3BZ C6  C6  C  0 1 Y N N -9.595  46.758 -3.639 0.878  1.601  0.000  C6  3BZ 5  
3BZ C2  C2  C  0 1 Y N N -11.207 48.411 -2.860 -0.183 -0.568 0.005  C2  3BZ 6  
3BZ C1  C1  C  0 1 Y N N -9.896  47.932 -2.944 0.977  0.208  -0.000 C1  3BZ 7  
3BZ C   C   C  0 1 N N N -8.786  48.668 -2.276 2.304  -0.442 -0.001 C   3BZ 8  
3BZ O2  O2  O  0 1 N N N -7.631  48.229 -2.483 3.312  0.236  -0.001 O2  3BZ 9  
3BZ O1  O1  O  0 1 N N N -9.038  49.662 -1.542 2.396  -1.786 -0.001 O1  3BZ 10 
3BZ H4  H4  H  0 1 N N N -12.774 45.976 -4.636 -2.480 1.903  -0.001 H4  3BZ 11 
3BZ H5  H5  H  0 1 N N N -10.444 45.161 -4.801 -0.441 3.278  -0.000 H5  3BZ 12 
3BZ H6  H6  H  0 1 N N N -8.580  46.393 -3.703 1.772  2.207  0.000  H6  3BZ 13 
3BZ H2  H2  H  0 1 N N N -11.412 49.326 -2.324 -0.114 -1.646 0.009  H2  3BZ 14 
3BZ H1  H1  H  0 1 N N N -8.228  50.007 -1.186 3.286  -2.165 -0.001 H1  3BZ 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 
3BZ CL3 C3 SING N N 1  
3BZ C3  C4 DOUB Y N 2  
3BZ C3  C2 SING Y N 3  
3BZ C4  C5 SING Y N 4  
3BZ C5  C6 DOUB N N 5  
3BZ C6  C1 SING Y N 6  
3BZ C2  C1 DOUB N N 7  
3BZ C1  C  SING Y N 8  
3BZ C   O2 DOUB N N 9  
3BZ C   O1 SING Y N 10 
3BZ C4  H4 SING N N 11 
3BZ C5  H5 SING N N 12 
3BZ C6  H6 SING N N 13 
3BZ C2  H2 SING N N 14 
3BZ O1  H1 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 
3BZ SMILES           ACDLabs              10.04 O=C(O)c1cc(Cl)ccc1                                            
3BZ InChI            InChI                1.02b InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H 
3BZ InChIKey         InChI                1.02b LULAYUGMBFYYEX-BGGKNDAXCG                                     
3BZ SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccc(Cl)c1                                            
3BZ SMILES           CACTVS               3.341 OC(=O)c1cccc(Cl)c1                                            
3BZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)C(=O)O                                          
3BZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)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 
3BZ "SYSTEMATIC NAME" ACDLabs              10.04 "3-chlorobenzoic acid" 
3BZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-chlorobenzoic acid" 
# 
