data_HEZ
# 
_chem_comp.id                                    HEZ 
_chem_comp.name                                  HEXANE-1,6-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        118.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEZ 
_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        1QUD 
_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 
HEZ O1  O1  O 0 1 N N N 32.953 2.841  19.061 -0.285 0.000  4.297  O1  HEZ 1  
HEZ C1  C1  C 0 1 N N N 32.933 1.491  18.614 0.512  0.000  3.112  C1  HEZ 2  
HEZ C2  C2  C 0 1 N N N 31.705 1.267  17.706 -0.399 0.000  1.883  C2  HEZ 3  
HEZ C3  C3  C 0 1 N N N 31.994 0.144  16.693 0.455  0.000  0.614  C3  HEZ 4  
HEZ C4  C4  C 0 1 N N N 32.963 -0.433 15.644 -0.455 0.000  -0.614 C4  HEZ 5  
HEZ C5  C5  C 0 1 N N N 32.733 0.233  14.267 0.399  0.000  -1.883 C5  HEZ 6  
HEZ C6  C6  C 0 1 N N N 32.377 -0.838 13.225 -0.512 0.000  -3.112 C6  HEZ 7  
HEZ O6  O6  O 0 1 N N N 32.447 -1.766 12.157 0.285  0.000  -4.297 O6  HEZ 8  
HEZ HO1 HO1 H 0 1 N N N 33.708 2.978  19.619 0.325  0.000  5.046  HO1 HEZ 9  
HEZ H11 1H1 H 0 1 N N N 33.885 1.198  18.113 1.141  0.890  3.098  H11 HEZ 10 
HEZ H12 2H1 H 0 1 N N N 32.968 0.766  19.460 1.141  -0.890 3.098  H12 HEZ 11 
HEZ H21 1H2 H 0 1 N N N 30.780 1.068  18.296 -1.028 -0.890 1.897  H21 HEZ 12 
HEZ H22 2H2 H 0 1 N N N 31.379 2.208  17.204 -1.028 0.890  1.897  H22 HEZ 13 
HEZ H31 1H3 H 0 1 N N N 31.891 -0.742 17.361 1.084  0.890  0.600  H31 HEZ 14 
HEZ H32 2H3 H 0 1 N N N 31.065 0.202  16.078 1.084  -0.890 0.600  H32 HEZ 15 
HEZ H41 1H4 H 0 1 N N N 34.025 -0.349 15.971 -1.084 -0.890 -0.600 H41 HEZ 16 
HEZ H42 2H4 H 0 1 N N N 32.893 -1.544 15.583 -1.084 0.890  -0.600 H42 HEZ 17 
HEZ H51 1H5 H 0 1 N N N 31.967 1.042  14.315 1.028  0.890  -1.897 H51 HEZ 18 
HEZ H52 2H5 H 0 1 N N N 33.603 0.853  13.950 1.028  -0.890 -1.897 H52 HEZ 19 
HEZ H61 1H6 H 0 1 N N N 32.010 -1.580 13.972 -1.141 -0.890 -3.098 H61 HEZ 20 
HEZ H62 2H6 H 0 1 N N N 31.503 -0.281 12.810 -1.141 0.890  -3.098 H62 HEZ 21 
HEZ HO6 HO6 H 0 1 N N N 32.226 -2.428 11.512 -0.325 0.000  -5.046 HO6 HEZ 22 
# 
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 
HEZ O1 C1  SING N N 1  
HEZ O1 HO1 SING N N 2  
HEZ C1 C2  SING N N 3  
HEZ C1 H11 SING N N 4  
HEZ C1 H12 SING N N 5  
HEZ C2 C3  SING N N 6  
HEZ C2 H21 SING N N 7  
HEZ C2 H22 SING N N 8  
HEZ C3 C4  SING N N 9  
HEZ C3 H31 SING N N 10 
HEZ C3 H32 SING N N 11 
HEZ C4 C5  SING N N 12 
HEZ C4 H41 SING N N 13 
HEZ C4 H42 SING N N 14 
HEZ C5 C6  SING N N 15 
HEZ C5 H51 SING N N 16 
HEZ C5 H52 SING N N 17 
HEZ C6 O6  SING N N 18 
HEZ C6 H61 SING N N 19 
HEZ C6 H62 SING N N 20 
HEZ O6 HO6 SING N N 21 
# 
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 
HEZ SMILES           ACDLabs              10.04 OCCCCCCO                                     
HEZ InChI            InChI                1.02b InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 
HEZ InChIKey         InChI                1.02b XXMIOPMDWAUFGU-UHFFFAOYAU                    
HEZ SMILES_CANONICAL CACTVS               3.341 OCCCCCCO                                     
HEZ SMILES           CACTVS               3.341 OCCCCCCO                                     
HEZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCO)CCO                                   
HEZ SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCO)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 
HEZ "SYSTEMATIC NAME" ACDLabs              10.04 hexane-1,6-diol 
HEZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexane-1,6-diol 
# 
