data_BRB
# 
_chem_comp.id                                    BRB 
_chem_comp.name                                  "PARA-BROMOBENZYL ALCOHOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 Br O" 
_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                         ? 
_chem_comp.formula_weight                        187.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRB 
_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        1HLD 
_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 
BRB C1  C1  C  0 1 Y N N 5.994 24.376 16.471 0.000  0.308  2.230  C1  BRB 1  
BRB C2  C2  C  0 1 Y N N 4.624 24.101 16.528 -1.197 0.250  1.542  C2  BRB 2  
BRB C3  C3  C  0 1 Y N N 3.664 25.134 16.380 -1.197 0.132  0.165  C3  BRB 3  
BRB C4  C4  C  0 1 Y N N 4.037 26.451 16.193 0.000  0.071  -0.524 C4  BRB 4  
BRB C5  C5  C  0 1 Y N N 5.414 26.741 16.134 1.198  0.129  0.165  C5  BRB 5  
BRB C6  C6  C  0 1 Y N N 6.369 25.714 16.277 1.197  0.253  1.541  C6  BRB 6  
BRB C7  C7  C  0 1 N N N 6.919 23.336 16.640 0.000  0.437  3.732  C7  BRB 7  
BRB BR4 BR4 BR 0 0 N N N 2.818 27.618 15.921 -0.000 -0.089 -2.408 BR4 BRB 8  
BRB O1  O1  O  0 1 N N N 7.834 23.712 17.698 -0.001 -0.864 4.322  O1  BRB 9  
BRB H2  H2  H  0 1 N N N 4.297 23.060 16.691 -2.132 0.297  2.080  H2  BRB 10 
BRB H3  H3  H  0 1 N N N 2.585 24.904 16.411 -2.133 0.087  -0.372 H3  BRB 11 
BRB H5  H5  H  0 1 N N N 5.747 27.780 15.974 2.133  0.081  -0.372 H5  BRB 12 
BRB H6  H6  H  0 1 N N N 7.442 25.965 16.235 2.132  0.298  2.080  H6  BRB 13 
BRB H71 1H7 H  0 1 N N N 6.429 22.351 16.824 -0.888 0.981  4.050  H71 BRB 14 
BRB H72 2H7 H  0 1 N N N 7.443 23.068 15.692 0.891  0.978  4.050  H72 BRB 15 
BRB HO1 HO1 H  0 1 N N N 8.460 23.007 17.812 -0.001 -0.736 5.280  HO1 BRB 16 
# 
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 
BRB C1 C2  DOUB Y N 1  
BRB C1 C6  SING Y N 2  
BRB C1 C7  SING N N 3  
BRB C2 C3  SING Y N 4  
BRB C2 H2  SING N N 5  
BRB C3 C4  DOUB Y N 6  
BRB C3 H3  SING N N 7  
BRB C4 C5  SING Y N 8  
BRB C4 BR4 SING N N 9  
BRB C5 C6  DOUB Y N 10 
BRB C5 H5  SING N N 11 
BRB C6 H6  SING N N 12 
BRB C7 O1  SING N N 13 
BRB C7 H71 SING N N 14 
BRB C7 H72 SING N N 15 
BRB O1 HO1 SING N N 16 
# 
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 
BRB SMILES           ACDLabs              10.04 Brc1ccc(cc1)CO                                   
BRB InChI            InChI                1.02b InChI=1/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 
BRB InChIKey         InChI                1.02b VEDDBHYQWFOITD-UHFFFAOYAD                        
BRB SMILES_CANONICAL CACTVS               3.341 OCc1ccc(Br)cc1                                   
BRB SMILES           CACTVS               3.341 OCc1ccc(Br)cc1                                   
BRB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CO)Br                                   
BRB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CO)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 
BRB "SYSTEMATIC NAME" ACDLabs              10.04 (4-bromophenyl)methanol 
BRB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-bromophenyl)methanol 
# 
