data_DE1
# 
_chem_comp.id                                    DE1 
_chem_comp.name                                  DECAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-17 
_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                        158.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DE1 
_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        1ZNL 
_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 
DE1 CAA  CAA  C 0 1 N N N 44.869 28.555 41.107 6.316  -0.382 0.000  CAA  DE1 1  
DE1 CAC  CAC  C 0 1 N N N 46.285 28.497 41.682 5.063  0.497  0.000  CAC  DE1 2  
DE1 CAE  CAE  C 0 1 N N N 46.564 27.125 42.299 3.817  -0.391 0.000  CAE  DE1 3  
DE1 CAG  CAG  C 0 1 N N N 47.855 26.521 41.744 2.565  0.487  0.000  CAG  DE1 4  
DE1 CAI  CAI  C 0 1 N N N 47.596 25.731 40.459 1.319  -0.401 0.000  CAI  DE1 5  
DE1 CAK  CAK  C 0 1 N N N 48.133 24.302 40.563 0.066  0.478  0.000  CAK  DE1 6  
DE1 CAJ  CAJ  C 0 1 N N N 49.646 24.239 40.340 -1.180 -0.410 0.000  CAJ  DE1 7  
DE1 CAH  CAH  C 0 1 N N N 50.207 22.910 40.849 -2.432 0.469  0.000  CAH  DE1 8  
DE1 CAF  CAF  C 0 1 N N N 51.658 23.052 41.313 -3.678 -0.419 0.000  CAF  DE1 9  
DE1 CAD  CAD  C 0 1 N N N 52.339 21.688 41.460 -4.930 0.460  0.000  CAD  DE1 10 
DE1 OAB  OAB  O 0 1 N N N 51.891 21.043 42.656 -6.094 -0.370 0.000  OAB  DE1 11 
DE1 HAA1 1HAA H 0 0 N N N 44.102 28.282 41.869 7.204  0.251  0.000  HAA1 DE1 12 
DE1 HAA2 2HAA H 0 0 N N N 44.666 29.555 40.657 6.318  -1.011 0.890  HAA2 DE1 13 
DE1 HAA3 3HAA H 0 0 N N N 44.685 27.730 40.380 6.318  -1.011 -0.890 HAA3 DE1 14 
DE1 HAC1 1HAC H 0 0 N N N 46.469 29.322 42.409 5.061  1.126  0.890  HAC1 DE1 15 
DE1 HAC2 2HAC H 0 0 N N N 47.052 28.771 40.920 5.061  1.126  -0.890 HAC2 DE1 16 
DE1 HAE1 1HAE H 0 0 N N N 45.699 26.434 42.169 3.820  -1.021 -0.890 HAE1 DE1 17 
DE1 HAE2 2HAE H 0 0 N N N 46.579 27.172 43.413 3.820  -1.021 0.890  HAE2 DE1 18 
DE1 HAG1 1HAG H 0 0 N N N 48.376 25.898 42.508 2.563  1.117  0.890  HAG1 DE1 19 
DE1 HAG2 2HAG H 0 0 N N N 48.638 27.300 41.594 2.563  1.117  -0.890 HAG2 DE1 20 
DE1 HAI1 1HAI H 0 0 N N N 48.007 26.258 39.566 1.321  -1.030 -0.890 HAI1 DE1 21 
DE1 HAI2 2HAI H 0 0 N N N 46.516 25.742 40.184 1.321  -1.030 0.890  HAI2 DE1 22 
DE1 HAK1 1HAK H 0 0 N N N 47.593 23.616 39.870 0.064  1.107  0.890  HAK1 DE1 23 
DE1 HAK2 2HAK H 0 0 N N N 47.848 23.832 41.533 0.064  1.107  -0.890 HAK2 DE1 24 
DE1 HAJ1 1HAJ H 0 0 N N N 50.169 25.112 40.796 -1.177 -1.039 -0.890 HAJ1 DE1 25 
DE1 HAJ2 2HAJ H 0 0 N N N 49.916 24.422 39.274 -1.177 -1.039 0.890  HAJ2 DE1 26 
DE1 HAH1 1HAH H 0 0 N N N 50.100 22.104 40.086 -2.434 1.098  0.890  HAH1 DE1 27 
DE1 HAH2 2HAH H 0 0 N N N 49.564 22.477 41.650 -2.434 1.098  -0.890 HAH2 DE1 28 
DE1 HAF1 1HAF H 0 0 N N N 51.728 23.646 42.254 -3.676 -1.048 -0.890 HAF1 DE1 29 
DE1 HAF2 2HAF H 0 0 N N N 52.237 23.726 40.639 -3.676 -1.048 0.890  HAF2 DE1 30 
DE1 HAD1 1HAD H 0 0 N N N 53.450 21.770 41.421 -4.933 1.089  0.890  HAD1 DE1 31 
DE1 HAD2 2HAD H 0 0 N N N 52.190 21.048 40.559 -4.933 1.089  -0.890 HAD2 DE1 32 
DE1 HAB  HAB  H 0 1 N N N 52.313 20.197 42.747 -6.859 0.222  0.000  HAB  DE1 33 
# 
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 
DE1 CAA CAC  SING N N 1  
DE1 CAA HAA1 SING N N 2  
DE1 CAA HAA2 SING N N 3  
DE1 CAA HAA3 SING N N 4  
DE1 CAC CAE  SING N N 5  
DE1 CAC HAC1 SING N N 6  
DE1 CAC HAC2 SING N N 7  
DE1 CAE CAG  SING N N 8  
DE1 CAE HAE1 SING N N 9  
DE1 CAE HAE2 SING N N 10 
DE1 CAG CAI  SING N N 11 
DE1 CAG HAG1 SING N N 12 
DE1 CAG HAG2 SING N N 13 
DE1 CAI CAK  SING N N 14 
DE1 CAI HAI1 SING N N 15 
DE1 CAI HAI2 SING N N 16 
DE1 CAK CAJ  SING N N 17 
DE1 CAK HAK1 SING N N 18 
DE1 CAK HAK2 SING N N 19 
DE1 CAJ CAH  SING N N 20 
DE1 CAJ HAJ1 SING N N 21 
DE1 CAJ HAJ2 SING N N 22 
DE1 CAH CAF  SING N N 23 
DE1 CAH HAH1 SING N N 24 
DE1 CAH HAH2 SING N N 25 
DE1 CAF CAD  SING N N 26 
DE1 CAF HAF1 SING N N 27 
DE1 CAF HAF2 SING N N 28 
DE1 CAD OAB  SING N N 29 
DE1 CAD HAD1 SING N N 30 
DE1 CAD HAD2 SING N N 31 
DE1 OAB HAB  SING N N 32 
# 
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 
DE1 SMILES           ACDLabs              10.04 OCCCCCCCCCC                                              
DE1 InChI            InChI                1.02b InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 
DE1 InChIKey         InChI                1.02b MWKFXSUHUHTGQN-UHFFFAOYAN                                
DE1 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCO                                              
DE1 SMILES           CACTVS               3.341 CCCCCCCCCCO                                              
DE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCO                                              
DE1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCO                                              
# 
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 
DE1 "SYSTEMATIC NAME" ACDLabs              10.04 decan-1-ol 
DE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 decan-1-ol 
# 
