data_BHL
# 
_chem_comp.id                                    BHL 
_chem_comp.name                                  6-BROMOHEXAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 Br O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6-BROMOHEXANOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-01 
_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                        181.071 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHL 
_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        1XVB 
_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 
BHL BR1 BR1 BR 0 0 N N N 80.139 68.202 38.236 0.142  0.000  -3.074 BR1 BHL 1  
BHL C1  C1  C  0 1 N N N 79.935 66.478 37.382 -0.842 0.000  -1.373 C1  BHL 2  
BHL C2  C2  C  0 1 N N N 78.649 66.595 36.611 0.150  0.000  -0.209 C2  BHL 3  
BHL C3  C3  C  0 1 N N N 77.612 65.636 37.144 -0.616 0.000  1.115  C3  BHL 4  
BHL C4  C4  C  0 1 N N N 76.232 65.830 36.516 0.376  0.000  2.279  C4  BHL 5  
BHL C5  C5  C  0 1 N N N 75.192 64.741 36.875 -0.390 0.000  3.603  C5  BHL 6  
BHL C6  C6  C  0 1 N N N 74.791 64.619 38.353 0.602  -0.000 4.767  C6  BHL 7  
BHL O7  O7  O  0 1 N N N 75.775 63.936 39.140 -0.114 -0.000 6.004  O7  BHL 8  
BHL H11 1H1 H  0 1 N N N 79.968 65.614 38.085 -1.469 -0.889 -1.316 H11 BHL 9  
BHL H12 2H1 H  0 1 N N N 80.810 66.168 36.765 -1.469 0.890  -1.316 H12 BHL 10 
BHL H21 1H2 H  0 1 N N N 78.811 66.459 35.516 0.776  0.890  -0.265 H21 BHL 11 
BHL H22 2H2 H  0 1 N N N 78.271 67.644 36.597 0.776  -0.890 -0.265 H22 BHL 12 
BHL H31 1H3 H  0 1 N N N 77.553 65.694 38.256 -1.243 -0.890 1.171  H31 BHL 13 
BHL H32 2H3 H  0 1 N N N 77.954 64.581 37.032 -1.243 0.890  1.171  H32 BHL 14 
BHL H41 1H4 H  0 1 N N N 76.323 65.926 35.409 1.002  0.889  2.222  H41 BHL 15 
BHL H42 2H4 H  0 1 N N N 75.833 66.841 36.767 1.002  -0.890 2.222  H42 BHL 16 
BHL H51 1H5 H  0 1 N N N 75.547 63.751 36.503 -1.017 -0.890 3.660  H51 BHL 17 
BHL H52 2H5 H  0 1 N N N 74.278 64.880 36.252 -1.017 0.890  3.660  H52 BHL 18 
BHL H61 1H6 H  0 1 N N N 73.791 64.137 38.457 1.228  0.889  4.710  H61 BHL 19 
BHL H62 2H6 H  0 1 N N N 74.556 65.619 38.787 1.228  -0.890 4.710  H62 BHL 20 
BHL HO7 HO7 H  0 1 N N N 75.527 63.861 40.054 0.546  -0.000 6.709  HO7 BHL 21 
# 
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 
BHL BR1 C1  SING N N 1  
BHL C1  C2  SING N N 2  
BHL C1  H11 SING N N 3  
BHL C1  H12 SING N N 4  
BHL C2  C3  SING N N 5  
BHL C2  H21 SING N N 6  
BHL C2  H22 SING N N 7  
BHL C3  C4  SING N N 8  
BHL C3  H31 SING N N 9  
BHL C3  H32 SING N N 10 
BHL C4  C5  SING N N 11 
BHL C4  H41 SING N N 12 
BHL C4  H42 SING N N 13 
BHL C5  C6  SING N N 14 
BHL C5  H51 SING N N 15 
BHL C5  H52 SING N N 16 
BHL C6  O7  SING N N 17 
BHL C6  H61 SING N N 18 
BHL C6  H62 SING N N 19 
BHL O7  HO7 SING N N 20 
# 
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 
BHL SMILES           ACDLabs              10.04 BrCCCCCCO                                   
BHL InChI            InChI                1.02b InChI=1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2 
BHL InChIKey         InChI                1.02b FCMCSZXRVWDVAW-UHFFFAOYAO                   
BHL SMILES_CANONICAL CACTVS               3.341 OCCCCCCBr                                   
BHL SMILES           CACTVS               3.341 OCCCCCCBr                                   
BHL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCBr)CCO                                 
BHL SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCBr)CCO                                 
# 
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 
BHL "SYSTEMATIC NAME" ACDLabs              10.04 6-bromohexan-1-ol 
BHL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-bromohexan-1-ol 
# 
