data_LJ3
# 
_chem_comp.id                                    LJ3 
_chem_comp.name                                  3,5-dibromobiphenyl-4-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Br2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,5-Dibromo-4-hydroxybiphenyl 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-25 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        327.999 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LJ3 
_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        3CN2 
_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 
LJ3 CAI  CAI  C  0 1 Y N N -0.970 0.811  -6.049  0.615  -1.206 -0.003 CAI  LJ3 1  
LJ3 CAL  CAL  C  0 1 Y N N -1.114 0.909  -4.671  -0.765 -1.203 -0.005 CAL  LJ3 2  
LJ3 BRAB BRAB BR 0 0 N N N -2.357 1.995  -3.762  -1.713 -2.840 -0.005 BRAB LJ3 3  
LJ3 CAK  CAK  C  0 1 Y N N -0.371 0.235  -3.860  -1.458 0.000  -0.006 CAK  LJ3 4  
LJ3 OAA  OAA  O  0 1 N N N -0.328 0.177  -2.476  -2.817 0.000  -0.007 OAA  LJ3 5  
LJ3 CAM  CAM  C  0 1 Y N N 0.655  -0.696 -4.432  -0.765 1.203  -0.004 CAM  LJ3 6  
LJ3 BRAC BRAC BR 0 0 N N N 1.813  -1.806 -3.304  -1.713 2.840  -0.004 BRAC LJ3 7  
LJ3 CAJ  CAJ  C  0 1 Y N N 0.794  -0.811 -5.839  0.615  1.206  -0.003 CAJ  LJ3 8  
LJ3 CAO  CAO  C  0 1 Y N N -0.028 -0.022 -6.660  1.313  -0.000 -0.002 CAO  LJ3 9  
LJ3 CAN  CAN  C  0 1 Y N N 0.005  -0.067 -8.070  2.797  -0.000 0.000  CAN  LJ3 10 
LJ3 CAG  CAG  C  0 1 Y N N 0.107  -1.315 -8.714  3.496  1.205  0.001  CAG  LJ3 11 
LJ3 CAE  CAE  C  0 1 Y N N 0.118  -1.415 -10.103 4.876  1.199  0.003  CAE  LJ3 12 
LJ3 CAD  CAD  C  0 1 Y N N -0.019 -0.286 -10.935 5.565  -0.000 0.004  CAD  LJ3 13 
LJ3 CAF  CAF  C  0 1 Y N N -0.112 0.961  -10.292 4.876  -1.199 0.003  CAF  LJ3 14 
LJ3 CAH  CAH  C  0 1 Y N N -0.118 1.081  -8.889  3.496  -1.205 0.007  CAH  LJ3 15 
LJ3 HAI  HAI  H  0 1 N N N -1.616 1.406  -6.678  1.153  -2.142 0.002  HAI  LJ3 16 
LJ3 HOAA HOAA H  0 0 N N N -0.318 -0.731 -2.197  -3.212 0.000  0.876  HOAA LJ3 17 
LJ3 HAJ  HAJ  H  0 1 N N N 1.516  -1.490 -6.269  1.153  2.142  -0.002 HAJ  LJ3 18 
LJ3 HAG  HAG  H  0 1 N N N 0.178  -2.213 -8.119  2.959  2.142  -0.001 HAG  LJ3 19 
LJ3 HAE  HAE  H  0 1 N N N 0.235  -2.388 -10.557 5.419  2.133  0.003  HAE  LJ3 20 
LJ3 HAD  HAD  H  0 1 N N N -0.051 -0.374 -12.011 6.645  -0.000 0.006  HAD  LJ3 21 
LJ3 HAF  HAF  H  0 1 N N N -0.181 1.855  -10.893 5.419  -2.133 0.004  HAF  LJ3 22 
LJ3 HAH  HAH  H  0 1 N N N -0.217 2.056  -8.435  2.959  -2.142 0.012  HAH  LJ3 23 
# 
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 
LJ3 CAI CAL  DOUB Y N 1  
LJ3 CAI CAO  SING Y N 2  
LJ3 CAL BRAB SING N N 3  
LJ3 CAL CAK  SING N N 4  
LJ3 CAK OAA  SING Y N 5  
LJ3 CAK CAM  DOUB N N 6  
LJ3 CAM BRAC SING Y N 7  
LJ3 CAM CAJ  SING N N 8  
LJ3 CAJ CAO  DOUB N N 9  
LJ3 CAO CAN  SING Y N 10 
LJ3 CAN CAG  DOUB Y N 11 
LJ3 CAN CAH  SING N N 12 
LJ3 CAG CAE  SING N N 13 
LJ3 CAE CAD  DOUB Y N 14 
LJ3 CAD CAF  SING Y N 15 
LJ3 CAF CAH  DOUB Y N 16 
LJ3 CAI HAI  SING N N 17 
LJ3 OAA HOAA SING Y N 18 
LJ3 CAJ HAJ  SING N N 19 
LJ3 CAG HAG  SING Y N 20 
LJ3 CAE HAE  SING N N 21 
LJ3 CAD HAD  SING Y N 22 
LJ3 CAF HAF  SING N N 23 
LJ3 CAH HAH  SING N N 24 
# 
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 
LJ3 SMILES           ACDLabs              10.04 Brc1cc(cc(Br)c1O)c2ccccc2                                            
LJ3 InChI            InChI                1.02b InChI=1/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H 
LJ3 InChIKey         InChI                1.02b SKQRVOXIIAXXEM-UHFFFAOYAQ                                            
LJ3 SMILES_CANONICAL CACTVS               3.341 Oc1c(Br)cc(cc1Br)c2ccccc2                                            
LJ3 SMILES           CACTVS               3.341 Oc1c(Br)cc(cc1Br)c2ccccc2                                            
LJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cc(c(c(c2)Br)O)Br                                        
LJ3 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cc(c(c(c2)Br)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 
LJ3 "SYSTEMATIC NAME" ACDLabs              10.04 3,5-dibromobiphenyl-4-ol    
LJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-dibromo-4-phenyl-phenol 
# 
