data_217
# 
_chem_comp.id                                    217 
_chem_comp.name                                  (2S)-HEX-5-ENE-1,2-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        116.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     217 
_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        2FOE 
_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 
217 C1  C1  C 0 1 N N N 51.225 30.250 25.921 2.084  0.763  0.324  C1  217 1  
217 C2  C2  C 0 1 N N S 52.152 29.902 27.111 0.940  -0.085 -0.237 C2  217 2  
217 C3  C3  C 0 1 N N N 53.643 29.925 26.788 -0.379 0.351  0.402  C3  217 3  
217 C4  C4  C 0 1 N N N 54.511 30.417 27.946 -1.537 -0.409 -0.247 C4  217 4  
217 C5  C5  C 0 1 N N N 55.864 30.863 27.463 -2.837 0.021  0.382  C5  217 5  
217 C6  C6  C 0 1 N N N 56.982 30.114 27.418 -3.811 0.472  -0.368 C6  217 6  
217 O1  O1  O 0 1 N N N 51.893 30.687 24.751 3.297  0.436  -0.357 O1  217 7  
217 O2  O2  O 0 1 N N N 51.810 28.653 27.670 1.180  -1.463 0.058  O2  217 8  
217 H11 1H1 H 0 1 N N N 50.596 31.089 26.252 2.198  0.560  1.388  H11 217 9  
217 H12 2H1 H 0 1 N N N 50.658 29.343 25.663 1.858  1.819  0.177  H12 217 10 
217 H2  H2  H 0 1 N N N 51.982 30.708 27.840 0.883  0.051  -1.317 H2  217 11 
217 H31 1H3 H 0 1 N N N 53.784 30.628 25.954 -0.355 0.133  1.470  H31 217 12 
217 H32 2H3 H 0 1 N N N 53.955 28.900 26.538 -0.519 1.422  0.253  H32 217 13 
217 H41 1H4 H 0 1 N N N 54.650 29.587 28.654 -1.561 -0.191 -1.315 H41 217 14 
217 H42 2H4 H 0 1 N N N 54.009 31.267 28.431 -1.397 -1.480 -0.098 H42 217 15 
217 H5  H5  H 0 1 N N N 55.947 31.883 27.119 -2.965 -0.043 1.453  H5  217 16 
217 H61 1H6 H 0 1 N N N 57.054 29.082 27.727 -3.682 0.535  -1.439 H61 217 17 
217 H62 2H6 H 0 1 N N N 57.796 30.705 27.025 -4.742 0.780  0.083  H62 217 18 
217 HO1 HO1 H 0 1 N N N 51.265 30.785 24.045 3.990  0.991  0.026  HO1 217 19 
217 HO2 HO2 H 0 1 N N N 51.733 28.006 26.978 1.224  -1.539 1.021  HO2 217 20 
# 
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 
217 C1 C2  SING N N 1  
217 C1 O1  SING N N 2  
217 C1 H11 SING N N 3  
217 C1 H12 SING N N 4  
217 C2 C3  SING N N 5  
217 C2 O2  SING N N 6  
217 C2 H2  SING N N 7  
217 C3 C4  SING N N 8  
217 C3 H31 SING N N 9  
217 C3 H32 SING N N 10 
217 C4 C5  SING N N 11 
217 C4 H41 SING N N 12 
217 C4 H42 SING N N 13 
217 C5 C6  DOUB N N 14 
217 C5 H5  SING N N 15 
217 C6 H61 SING N N 16 
217 C6 H62 SING N N 17 
217 O1 HO1 SING N N 18 
217 O2 HO2 SING N N 19 
# 
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 
217 SMILES           ACDLabs              10.04 OCC(O)CC\C=C                                               
217 InChI            InChI                1.02b InChI=1/C6H12O2/c1-2-3-4-6(8)5-7/h2,6-8H,1,3-5H2/t6-/m0/s1 
217 InChIKey         InChI                1.02b WGTGQGJDNAGBCC-LURJTMIEBP                                  
217 SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)CCC=C                                           
217 SMILES           CACTVS               3.341 OC[CH](O)CCC=C                                             
217 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCC[C@@H](CO)O                                           
217 SMILES           "OpenEye OEToolkits" 1.5.0 C=CCCC(CO)O                                                
# 
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 
217 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-hex-5-ene-1,2-diol 
217 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-hex-5-ene-1,2-diol 
# 
