data_1DO
# 
_chem_comp.id                                    1DO 
_chem_comp.name                                  1-DODECANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-26 
_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                        186.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1DO 
_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        2CFZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
1DO O2S  O2S  O 0 1 N N N 39.553 29.964 169.636 -7.341 0.372  0.000  O2S  1DO 1  
1DO C1   C1   C 0 1 N N N 39.043 31.147 170.270 -6.176 -0.456 0.000  C1   1DO 2  
1DO C2   C2   C 0 1 N N N 37.701 30.848 170.948 -4.925 0.424  0.000  C2   1DO 3  
1DO C3   C3   C 0 1 N N N 36.930 32.134 171.299 -3.678 -0.463 0.000  C3   1DO 4  
1DO C4   C4   C 0 1 N N N 36.068 32.679 170.151 -2.426 0.417  0.000  C4   1DO 5  
1DO C5   C5   C 0 1 N N N 34.758 31.920 169.978 -1.179 -0.469 0.000  C5   1DO 6  
1DO C6   C6   C 0 1 N N N 33.552 32.850 169.945 0.072  0.411  0.000  C6   1DO 7  
1DO C7   C7   C 0 1 N N N 32.269 32.049 170.149 1.319  -0.476 0.000  C7   1DO 8  
1DO C8   C8   C 0 1 N N N 31.440 32.574 171.309 2.571  0.404  0.000  C8   1DO 9  
1DO C9   C9   C 0 1 N N N 29.991 32.132 171.165 3.818  -0.483 0.000  C9   1DO 10 
1DO C10  C10  C 0 1 N N N 29.036 33.313 171.151 5.069  0.397  0.000  C10  1DO 11 
1DO C11  C11  C 0 1 N N N 28.312 33.448 169.817 6.316  -0.489 0.000  C11  1DO 12 
1DO C12  C12  C 0 1 N N N 28.044 34.907 169.510 7.568  0.391  0.000  C12  1DO 13 
1DO H2S  H2S  H 0 1 N N N 40.385 30.149 169.216 -8.105 -0.220 0.000  H2S  1DO 14 
1DO H1C1 1H1C H 0 0 N N N 38.969 32.002 169.558 -6.178 -1.086 -0.889 H1C1 1DO 15 
1DO H1C2 2H1C H 0 0 N N N 39.779 31.589 170.981 -6.178 -1.085 0.891  H1C2 1DO 16 
1DO H2C1 1H2C H 0 0 N N N 37.837 30.201 171.846 -4.923 1.054  0.889  H2C1 1DO 17 
1DO H2C2 2H2C H 0 0 N N N 37.079 30.161 170.328 -4.923 1.053  -0.891 H2C2 1DO 18 
1DO H3C1 1H3C H 0 0 N N N 37.628 32.920 171.671 -3.679 -1.092 -0.889 H3C1 1DO 19 
1DO H3C2 2H3C H 0 0 N N N 36.312 31.982 172.214 -3.679 -1.091 0.891  H3C2 1DO 20 
1DO H4C1 1H4C H 0 0 N N N 36.644 32.701 169.197 -2.424 1.047  0.889  H4C1 1DO 21 
1DO H4C2 2H4C H 0 0 N N N 35.882 33.771 170.277 -2.424 1.046  -0.891 H4C2 1DO 22 
1DO H5C1 1H5C H 0 0 N N N 34.640 31.135 170.762 -1.181 -1.099 -0.889 H5C1 1DO 23 
1DO H5C2 2H5C H 0 0 N N N 34.787 31.266 169.075 -1.181 -1.098 0.891  H5C2 1DO 24 
1DO H6C1 1H6C H 0 0 N N N 33.520 33.460 169.012 0.074  1.041  0.889  H6C1 1DO 25 
1DO H6C2 2H6C H 0 0 N N N 33.646 33.683 170.681 0.074  1.040  -0.891 H6C2 1DO 26 
1DO H7C1 1H7C H 0 0 N N N 32.488 30.962 170.270 1.317  -1.106 -0.889 H7C1 1DO 27 
1DO H7C2 2H7C H 0 0 N N N 31.668 32.006 169.211 1.317  -1.105 0.891  H7C2 1DO 28 
1DO H8C1 1H8C H 0 0 N N N 31.529 33.680 171.416 2.572  1.034  0.889  H8C1 1DO 29 
1DO H8C2 2H8C H 0 0 N N N 31.869 32.278 172.294 2.572  1.033  -0.891 H8C2 1DO 30 
1DO H9C1 1H9C H 0 0 N N N 29.712 31.395 171.954 3.816  -1.112 -0.889 H9C1 1DO 31 
1DO H9C2 2H9C H 0 0 N N N 29.852 31.488 170.266 3.816  -1.111 0.891  H9C2 1DO 32 
1DO H101 1H10 H 0 0 N N N 29.559 34.259 171.425 5.071  1.027  0.889  H101 1DO 33 
1DO H102 2H10 H 0 0 N N N 28.314 33.259 171.999 5.071  1.026  -0.891 H102 1DO 34 
1DO H111 1H11 H 0 0 N N N 27.379 32.838 169.787 6.314  -1.119 -0.889 H111 1DO 35 
1DO H112 2H11 H 0 0 N N N 28.865 32.944 168.991 6.314  -1.118 0.891  H112 1DO 36 
1DO H121 1H12 H 0 0 N N N 27.514 35.006 168.534 7.569  1.020  0.889  H121 1DO 37 
1DO H122 2H12 H 0 0 N N N 28.977 35.517 169.540 8.456  -0.241 0.000  H122 1DO 38 
1DO H123 3H12 H 0 0 N N N 27.491 35.411 170.336 7.569  1.019  -0.891 H123 1DO 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 
1DO O2S C1   SING N N 1  
1DO O2S H2S  SING N N 2  
1DO C1  C2   SING N N 3  
1DO C1  H1C1 SING N N 4  
1DO C1  H1C2 SING N N 5  
1DO C2  C3   SING N N 6  
1DO C2  H2C1 SING N N 7  
1DO C2  H2C2 SING N N 8  
1DO C3  C4   SING N N 9  
1DO C3  H3C1 SING N N 10 
1DO C3  H3C2 SING N N 11 
1DO C4  C5   SING N N 12 
1DO C4  H4C1 SING N N 13 
1DO C4  H4C2 SING N N 14 
1DO C5  C6   SING N N 15 
1DO C5  H5C1 SING N N 16 
1DO C5  H5C2 SING N N 17 
1DO C6  C7   SING N N 18 
1DO C6  H6C1 SING N N 19 
1DO C6  H6C2 SING N N 20 
1DO C7  C8   SING N N 21 
1DO C7  H7C1 SING N N 22 
1DO C7  H7C2 SING N N 23 
1DO C8  C9   SING N N 24 
1DO C8  H8C1 SING N N 25 
1DO C8  H8C2 SING N N 26 
1DO C9  C10  SING N N 27 
1DO C9  H9C1 SING N N 28 
1DO C9  H9C2 SING N N 29 
1DO C10 C11  SING N N 30 
1DO C10 H101 SING N N 31 
1DO C10 H102 SING N N 32 
1DO C11 C12  SING N N 33 
1DO C11 H111 SING N N 34 
1DO C11 H112 SING N N 35 
1DO C12 H121 SING N N 36 
1DO C12 H122 SING N N 37 
1DO C12 H123 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 
1DO SMILES           ACDLabs              10.04 OCCCCCCCCCCCC                                                  
1DO InChI            InChI                1.02b InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 
1DO InChIKey         InChI                1.02b LQZZUXJYWNFBMV-UHFFFAOYAU                                      
1DO SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCO                                                  
1DO SMILES           CACTVS               3.341 CCCCCCCCCCCCO                                                  
1DO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCO                                                  
1DO SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCO                                                  
# 
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 
1DO "SYSTEMATIC NAME" ACDLabs              10.04 dodecan-1-ol 
1DO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dodecan-1-ol 
# 
