data_7WV
# 
_chem_comp.id                                    7WV 
_chem_comp.name                                  "2-bromobenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-09 
_chem_comp.pdbx_modified_date                    2017-04-28 
_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                        201.017 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7WV 
_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        5U6S 
_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 
7WV C01 C1  C  0 1 Y N N -3.507 -27.634 43.012 2.897  -1.104 -0.002 C01 7WV 1  
7WV C02 C2  C  0 1 Y N N -3.939 -28.960 43.114 2.025  -2.179 -0.001 C02 7WV 2  
7WV C03 C3  C  0 1 Y N N -4.232 -29.686 41.988 0.658  -1.968 -0.000 C03 7WV 3  
7WV C04 C4  C  0 1 Y N N -4.097 -29.063 40.757 0.154  -0.682 0.000  C04 7WV 4  
7WV C05 C5  C  0 1 Y N N -3.671 -27.733 40.609 1.030  0.407  -0.000 C05 7WV 5  
7WV C06 C6  C  0 1 Y N N -3.386 -27.027 41.778 2.409  0.185  0.004  C06 7WV 6  
7WV C07 C7  C  0 1 N N N -3.488 -26.955 39.264 0.500  1.785  -0.001 C07 7WV 7  
7WV O08 O1  O  0 1 N N N -3.328 -27.674 38.253 -0.700 1.974  -0.001 O08 7WV 8  
7WV O09 O2  O  0 1 N N N -3.484 -25.696 39.311 1.347  2.832  -0.001 O09 7WV 9  
7WV BR1 BR1 BR 0 0 N N N -4.557 -30.194 39.215 -1.715 -0.396 0.000  BR1 7WV 10 
7WV H1  H1  H  0 1 N N N -3.266 -27.080 43.907 3.964  -1.276 -0.003 H1  7WV 11 
7WV H2  H2  H  0 1 N N N -4.043 -29.416 44.087 2.413  -3.186 -0.002 H2  7WV 12 
7WV H3  H3  H  0 1 N N N -4.558 -30.713 42.058 -0.017 -2.811 0.000  H3  7WV 13 
7WV H4  H4  H  0 1 N N N -3.068 -25.997 41.717 3.091  1.023  0.005  H4  7WV 14 
7WV H5  H5  H  0 1 N N N -3.337 -25.347 38.440 0.953  3.716  -0.001 H5  7WV 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 
7WV O08 C07 DOUB N N 1  
7WV BR1 C04 SING N N 2  
7WV C07 O09 SING N N 3  
7WV C07 C05 SING N N 4  
7WV C05 C04 DOUB Y N 5  
7WV C05 C06 SING Y N 6  
7WV C04 C03 SING Y N 7  
7WV C06 C01 DOUB Y N 8  
7WV C03 C02 DOUB Y N 9  
7WV C01 C02 SING Y N 10 
7WV C01 H1  SING N N 11 
7WV C02 H2  SING N N 12 
7WV C03 H3  SING N N 13 
7WV C06 H4  SING N N 14 
7WV O09 H5  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 
7WV SMILES           ACDLabs              12.01 "c1ccc(c(c1)C(O)=O)Br"                                     
7WV InChI            InChI                1.03  "InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" 
7WV InChIKey         InChI                1.03  XRXMNWGCKISMOH-UHFFFAOYSA-N                                
7WV SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1Br"                                         
7WV SMILES           CACTVS               3.385 "OC(=O)c1ccccc1Br"                                         
7WV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)O)Br"                                     
7WV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)O)Br"                                     
# 
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 
7WV "SYSTEMATIC NAME" ACDLabs              12.01 "2-bromobenzoic acid"    
7WV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-bromanylbenzoic 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 
7WV "Create component" 2016-12-09 RCSB 
7WV "Initial release"  2017-05-03 RCSB 
#