data_BDD
# 
_chem_comp.id                                    BDD 
_chem_comp.name                                  BROMO-DODECANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H25 Br O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-26 
_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                        265.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BDD 
_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        1N8U 
_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 
BDD O1   O1   O  0 1 N N N 6.984  2.100  9.275  -0.157 -0.001 10.087 O1   BDD 1  
BDD C1   C1   C  0 1 N N N 7.591  2.091  7.988  0.618  0.006  8.888  C1   BDD 2  
BDD C2   C2   C  0 1 N N N 9.112  2.151  8.090  -0.314 -0.003 7.676  C2   BDD 3  
BDD C3   C3   C  0 1 N N N 9.715  1.719  6.758  0.516  0.005  6.391  C3   BDD 4  
BDD C4   C4   C  0 1 N N N 11.247 1.637  6.785  -0.416 -0.004 5.179  C4   BDD 5  
BDD C5   C5   C  0 1 N N N 11.653 0.961  5.453  0.414  0.004  3.895  C5   BDD 6  
BDD C6   C6   C  0 1 N N N 13.145 0.800  5.131  -0.519 -0.005 2.683  C6   BDD 7  
BDD C7   C7   C  0 1 N N N 13.488 -0.242 4.067  0.312  0.003  1.398  C7   BDD 8  
BDD C8   C8   C  0 1 N N N 13.072 -0.054 2.598  -0.621 -0.006 0.186  C8   BDD 9  
BDD C9   C9   C  0 1 N N N 13.992 -0.778 1.609  0.210  0.002  -1.097 C9   BDD 10 
BDD C10  C10  C  0 1 N N N 13.497 -0.591 0.173  -0.723 -0.007 -2.309 C10  BDD 11 
BDD C11  C11  C  0 1 N N N 14.047 -1.574 -0.849 0.108  0.001  -3.593 C11  BDD 12 
BDD C12  C12  C  0 1 N N N 13.417 -1.284 -2.221 -0.825 -0.009 -4.805 C12  BDD 13 
BDD BR   BR   BR 0 0 N N N 13.914 -2.373 -3.282 0.243  0.002  -6.456 BR   BDD 14 
BDD HO1  HO1  H  0 1 N N N 6.036  2.062  9.211  0.467  0.005  10.825 HO1  BDD 15 
BDD H11  1H1  H  0 1 N N N 7.256  1.215  7.384  1.237  0.903  8.862  H11  BDD 16 
BDD H12  2H1  H  0 1 N N N 7.192  2.907  7.342  1.257  -0.876 8.862  H12  BDD 17 
BDD H21  1H2  H  0 1 N N N 9.476  3.152  8.416  -0.933 -0.900 7.701  H21  BDD 18 
BDD H22  2H2  H  0 1 N N N 9.504  1.555  8.947  -0.953 0.879  7.701  H22  BDD 19 
BDD H31  1H3  H  0 1 N N N 9.272  0.754  6.416  1.135  0.902  6.366  H31  BDD 20 
BDD H32  2H3  H  0 1 N N N 9.368  2.382  5.932  1.155  -0.877 6.366  H32  BDD 21 
BDD H41  1H4  H  0 1 N N N 11.744 2.619  6.957  -1.035 -0.901 5.205  H41  BDD 22 
BDD H42  2H4  H  0 1 N N N 11.651 1.123  7.688  -1.055 0.878  5.205  H42  BDD 23 
BDD H51  1H5  H  0 1 N N N 11.161 -0.037 5.391  1.033  0.901  3.869  H51  BDD 24 
BDD H52  2H5  H  0 1 N N N 11.158 1.498  4.610  1.053  -0.878 3.869  H52  BDD 25 
BDD H61  1H6  H  0 1 N N N 13.581 1.786  4.850  -1.138 -0.902 2.708  H61  BDD 26 
BDD H62  2H6  H  0 1 N N N 13.714 0.589  6.066  -1.157 0.877  2.708  H62  BDD 27 
BDD H71  1H7  H  0 1 N N N 14.589 -0.410 4.093  0.931  0.900  1.373  H71  BDD 28 
BDD H72  2H7  H  0 1 N N N 13.096 -1.227 4.411  0.951  -0.879 1.373  H72  BDD 29 
BDD H81  1H8  H  0 1 N N N 12.010 -0.357 2.445  -1.240 -0.903 0.212  H81  BDD 30 
BDD H82  2H8  H  0 1 N N N 12.992 1.028  2.344  -1.259 0.876  0.212  H82  BDD 31 
BDD H91  1H9  H  0 1 N N N 15.054 -0.460 1.724  0.829  0.899  -1.123 H91  BDD 32 
BDD H92  2H9  H  0 1 N N N 14.110 -1.856 1.868  0.848  -0.880 -1.123 H92  BDD 33 
BDD H101 1H10 H  0 0 N N N 12.382 -0.603 0.150  -1.342 -0.904 -2.283 H101 BDD 34 
BDD H102 2H10 H  0 0 N N N 13.691 0.454  -0.162 -1.361 0.875  -2.283 H102 BDD 35 
BDD H111 1H11 H  0 0 N N N 15.161 -1.567 -0.885 0.727  0.898  -3.619 H111 BDD 36 
BDD H112 2H11 H  0 0 N N N 13.906 -2.634 -0.534 0.746  -0.881 -3.619 H112 BDD 37 
BDD H121 1H12 H  0 0 N N N 12.304 -1.225 -2.168 -1.444 -0.905 -4.780 H121 BDD 38 
BDD H122 2H12 H  0 0 N N N 13.616 -0.241 -2.563 -1.463 0.874  -4.780 H122 BDD 39 
# 
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 
BDD O1  C1   SING N N 1  
BDD O1  HO1  SING N N 2  
BDD C1  C2   SING N N 3  
BDD C1  H11  SING N N 4  
BDD C1  H12  SING N N 5  
BDD C2  C3   SING N N 6  
BDD C2  H21  SING N N 7  
BDD C2  H22  SING N N 8  
BDD C3  C4   SING N N 9  
BDD C3  H31  SING N N 10 
BDD C3  H32  SING N N 11 
BDD C4  C5   SING N N 12 
BDD C4  H41  SING N N 13 
BDD C4  H42  SING N N 14 
BDD C5  C6   SING N N 15 
BDD C5  H51  SING N N 16 
BDD C5  H52  SING N N 17 
BDD C6  C7   SING N N 18 
BDD C6  H61  SING N N 19 
BDD C6  H62  SING N N 20 
BDD C7  C8   SING N N 21 
BDD C7  H71  SING N N 22 
BDD C7  H72  SING N N 23 
BDD C8  C9   SING N N 24 
BDD C8  H81  SING N N 25 
BDD C8  H82  SING N N 26 
BDD C9  C10  SING N N 27 
BDD C9  H91  SING N N 28 
BDD C9  H92  SING N N 29 
BDD C10 C11  SING N N 30 
BDD C10 H101 SING N N 31 
BDD C10 H102 SING N N 32 
BDD C11 C12  SING N N 33 
BDD C11 H111 SING N N 34 
BDD C11 H112 SING N N 35 
BDD C12 BR   SING N N 36 
BDD C12 H121 SING N N 37 
BDD C12 H122 SING N N 38 
# 
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 
BDD SMILES           ACDLabs              10.04 BrCCCCCCCCCCCCO                                                 
BDD InChI            InChI                1.02b InChI=1/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2 
BDD InChIKey         InChI                1.02b ASIDMJNTHJYVQJ-UHFFFAOYAJ                                       
BDD SMILES_CANONICAL CACTVS               3.341 OCCCCCCCCCCCCBr                                                 
BDD SMILES           CACTVS               3.341 OCCCCCCCCCCCCBr                                                 
BDD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCCCBr)CCCCCO                                               
BDD SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCCCBr)CCCCCO                                               
# 
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 
BDD "SYSTEMATIC NAME" ACDLabs              10.04 12-bromododecan-1-ol 
BDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 12-bromododecan-1-ol 
# 
