data_BRJ
# 
_chem_comp.id                                    BRJ 
_chem_comp.name                                  2-BROMOETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 Br O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-03 
_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                        124.965 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRJ 
_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        1XVG 
_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 
BRJ OB1  OB1  O  0 1 N N N 77.056 64.060 39.509 0.828  0.206  2.131  OB1  BRJ 1 
BRJ CB1  CB1  C  0 1 N N N 76.226 64.070 38.359 -0.456 -0.363 1.876  CB1  BRJ 2 
BRJ CB   CB   C  0 1 N N N 76.799 65.017 37.310 -1.066 0.288  0.633  CB   BRJ 3 
BRJ BR1  BR1  BR 0 0 N N N 76.627 66.838 37.863 0.107  -0.021 -0.912 BR1  BRJ 4 
BRJ HB1  HB1  H  0 1 N N N 76.699 63.470 40.163 1.177  -0.230 2.920  HB1  BRJ 5 
BRJ HB11 1HB1 H  0 0 N N N 75.168 64.315 38.610 -0.351 -1.435 1.709  HB11 BRJ 6 
BRJ HB12 2HB1 H  0 0 N N N 76.064 63.045 37.952 -1.107 -0.191 2.733  HB12 BRJ 7 
BRJ HB1A 1HB  H  0 0 N N N 76.340 64.847 36.308 -2.046 -0.147 0.439  HB1A BRJ 8 
BRJ HB2  2HB  H  0 1 N N N 77.855 64.762 37.059 -1.171 1.360  0.800  HB2  BRJ 9 
# 
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 
BRJ OB1 CB1  SING N N 1 
BRJ OB1 HB1  SING N N 2 
BRJ CB1 CB   SING N N 3 
BRJ CB1 HB11 SING N N 4 
BRJ CB1 HB12 SING N N 5 
BRJ CB  BR1  SING N N 6 
BRJ CB  HB1A SING N N 7 
BRJ CB  HB2  SING N N 8 
# 
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 
BRJ SMILES           ACDLabs              10.04 BrCCO                              
BRJ InChI            InChI                1.02b InChI=1/C2H5BrO/c3-1-2-4/h4H,1-2H2 
BRJ InChIKey         InChI                1.02b LDLCZOVUSADOIV-UHFFFAOYAU          
BRJ SMILES_CANONICAL CACTVS               3.341 OCCBr                              
BRJ SMILES           CACTVS               3.341 OCCBr                              
BRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CBr)O                            
BRJ SMILES           "OpenEye OEToolkits" 1.5.0 C(CBr)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 
BRJ "SYSTEMATIC NAME" ACDLabs              10.04 2-bromoethanol 
BRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-bromoethanol 
# 
