data_HE2
# 
_chem_comp.id                                    HE2 
_chem_comp.name                                  HEXAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-16 
_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                        102.175 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HE2 
_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        1ZNE 
_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 
HE2 CAA  CAA  C 0 1 N N N 52.497 24.077 37.388 3.809  -0.351 0.000  CAA  HE2 1  
HE2 CAC  CAC  C 0 1 N N N 52.425 22.949 38.420 2.551  0.521  0.000  CAC  HE2 2  
HE2 CAE  CAE  C 0 1 N N N 51.558 23.362 39.611 1.310  -0.374 0.000  CAE  HE2 3  
HE2 CAG  CAG  C 0 1 N N N 51.632 22.346 40.755 0.053  0.498  0.000  CAG  HE2 4  
HE2 CAF  CAF  C 0 1 N N N 50.924 22.899 41.993 -1.188 -0.396 0.000  CAF  HE2 5  
HE2 CAD  CAD  C 0 1 N N N 51.131 21.998 43.213 -2.446 0.475  0.000  CAD  HE2 6  
HE2 OAB  OAB  O 0 1 N N N 50.580 22.639 44.369 -3.605 -0.360 0.000  OAB  HE2 7  
HE2 HAA1 1HAA H 0 0 N N N 52.848 25.032 37.843 4.693  0.287  0.000  HAA1 HE2 8  
HE2 HAA2 2HAA H 0 0 N N N 53.129 23.776 36.520 3.814  -0.980 0.890  HAA2 HE2 9  
HE2 HAA3 3HAA H 0 0 N N N 51.482 24.408 37.066 3.814  -0.980 -0.890 HAA3 HE2 10 
HE2 HAC1 1HAC H 0 0 N N N 53.440 22.618 38.742 2.545  1.150  0.890  HAC1 HE2 11 
HE2 HAC2 2HAC H 0 0 N N N 52.074 21.994 37.965 2.545  1.150  -0.890 HAC2 HE2 12 
HE2 HAE1 1HAE H 0 0 N N N 50.503 23.544 39.299 1.316  -1.003 -0.890 HAE1 HE2 13 
HE2 HAE2 2HAE H 0 0 N N N 51.817 24.388 39.964 1.316  -1.003 0.890  HAE2 HE2 14 
HE2 HAG1 1HAG H 0 0 N N N 52.682 22.041 40.975 0.047  1.128  0.890  HAG1 HE2 15 
HE2 HAG2 2HAG H 0 0 N N N 51.232 21.349 40.455 0.047  1.128  -0.890 HAG2 HE2 16 
HE2 HAF1 1HAF H 0 0 N N N 49.841 23.076 41.797 -1.182 -1.026 -0.890 HAF1 HE2 17 
HE2 HAF2 2HAF H 0 0 N N N 51.236 23.948 42.205 -1.182 -1.026 0.890  HAF2 HE2 18 
HE2 HAD1 1HAD H 0 0 N N N 52.200 21.716 43.355 -2.451 1.105  0.890  HAD1 HE2 19 
HE2 HAD2 2HAD H 0 0 N N N 50.717 20.974 43.059 -2.451 1.105  -0.890 HAD2 HE2 20 
HE2 HAB  HAB  H 0 1 N N N 50.709 22.080 45.126 -4.373 0.227  0.000  HAB  HE2 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 
HE2 CAA CAC  SING N N 1  
HE2 CAA HAA1 SING N N 2  
HE2 CAA HAA2 SING N N 3  
HE2 CAA HAA3 SING N N 4  
HE2 CAC CAE  SING N N 5  
HE2 CAC HAC1 SING N N 6  
HE2 CAC HAC2 SING N N 7  
HE2 CAE CAG  SING N N 8  
HE2 CAE HAE1 SING N N 9  
HE2 CAE HAE2 SING N N 10 
HE2 CAG CAF  SING N N 11 
HE2 CAG HAG1 SING N N 12 
HE2 CAG HAG2 SING N N 13 
HE2 CAF CAD  SING N N 14 
HE2 CAF HAF1 SING N N 15 
HE2 CAF HAF2 SING N N 16 
HE2 CAD OAB  SING N N 17 
HE2 CAD HAD1 SING N N 18 
HE2 CAD HAD2 SING N N 19 
HE2 OAB HAB  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 
HE2 SMILES           ACDLabs              10.04 OCCCCCC                                     
HE2 InChI            InChI                1.02b InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 
HE2 InChIKey         InChI                1.02b ZSIAUFGUXNUGDI-UHFFFAOYAO                   
HE2 SMILES_CANONICAL CACTVS               3.341 CCCCCCO                                     
HE2 SMILES           CACTVS               3.341 CCCCCCO                                     
HE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCO                                     
HE2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCO                                     
# 
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 
HE2 "SYSTEMATIC NAME" ACDLabs              10.04 hexan-1-ol 
HE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexan-1-ol 
# 
