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 2011-06-04 _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 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" 217 InChI InChI 1.03 "InChI=1S/C6H12O2/c1-2-3-4-6(8)5-7/h2,6-8H,1,3-5H2/t6-/m0/s1" 217 InChIKey InChI 1.03 WGTGQGJDNAGBCC-LURJTMIESA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 217 "Create component" 2006-03-03 RCSB 217 "Modify descriptor" 2011-06-04 RCSB #