data_0RE # _chem_comp.id 0RE _chem_comp.name "(2S)-hexane-1,2-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 2012-05-01 _chem_comp.pdbx_modified_date 2013-08-02 _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 0RE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4EUS _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 0RE O01 O01 O 0 1 N N N 29.516 42.909 -18.547 -3.428 0.153 0.376 O01 0RE 1 0RE C02 C02 C 0 1 N N N 30.111 42.776 -19.742 -2.253 0.714 -0.213 C02 0RE 2 0RE C03 C03 C 0 1 N N S 30.184 43.903 -20.674 -1.027 -0.087 0.233 C03 0RE 3 0RE O04 O04 O 0 1 N N N 30.128 45.154 -20.068 -1.112 -1.416 -0.286 O04 0RE 4 0RE C05 C05 C 0 1 N N N 31.278 43.717 -21.698 0.241 0.586 -0.295 C05 0RE 5 0RE C06 C06 C 0 1 N N N 32.682 44.088 -21.286 1.470 -0.142 0.253 C06 0RE 6 0RE C07 C07 C 0 1 N N N 33.783 43.164 -21.718 2.739 0.531 -0.274 C07 0RE 7 0RE C08 C08 C 0 1 N N N 34.107 41.963 -20.812 3.968 -0.196 0.274 C08 0RE 8 0RE H1 H1 H 0 1 N N N 29.561 42.085 -18.077 -4.245 0.611 0.136 H1 0RE 9 0RE H2 H2 H 0 1 N N N 29.581 41.968 -20.268 -2.336 0.676 -1.299 H2 0RE 10 0RE H3 H3 H 0 1 N N N 31.148 42.466 -19.543 -2.145 1.750 0.108 H3 0RE 11 0RE H4 H4 H 0 1 N N N 29.258 43.829 -21.262 -0.993 -0.124 1.322 H4 0RE 12 0RE H5 H5 H 0 1 N N N 29.412 45.172 -19.444 -1.146 -1.460 -1.251 H5 0RE 13 0RE H6 H6 H 0 1 N N N 31.018 44.329 -22.574 0.249 0.544 -1.384 H6 0RE 14 0RE H7 H7 H 0 1 N N N 31.287 42.655 -21.983 0.261 1.627 0.029 H7 0RE 15 0RE H8 H8 H 0 1 N N N 32.703 44.140 -20.187 1.462 -0.099 1.342 H8 0RE 16 0RE H9 H9 H 0 1 N N N 32.899 45.082 -21.704 1.450 -1.183 -0.070 H9 0RE 17 0RE H10 H10 H 0 1 N N N 33.509 42.765 -22.706 2.747 0.489 -1.363 H10 0RE 18 0RE H11 H11 H 0 1 N N N 34.700 43.765 -21.807 2.759 1.572 0.049 H11 0RE 19 0RE H12 H12 H 0 1 N N N 34.929 41.381 -21.254 3.960 -0.154 1.363 H12 0RE 20 0RE H13 H13 H 0 1 N N N 34.407 42.325 -19.818 3.948 -1.237 -0.049 H13 0RE 21 0RE H14 H14 H 0 1 N N N 33.216 41.325 -20.716 4.872 0.283 -0.102 H14 0RE 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 0RE C07 C06 SING N N 1 0RE C07 C08 SING N N 2 0RE C05 C06 SING N N 3 0RE C05 C03 SING N N 4 0RE C03 O04 SING N N 5 0RE C03 C02 SING N N 6 0RE C02 O01 SING N N 7 0RE O01 H1 SING N N 8 0RE C02 H2 SING N N 9 0RE C02 H3 SING N N 10 0RE C03 H4 SING N N 11 0RE O04 H5 SING N N 12 0RE C05 H6 SING N N 13 0RE C05 H7 SING N N 14 0RE C06 H8 SING N N 15 0RE C06 H9 SING N N 16 0RE C07 H10 SING N N 17 0RE C07 H11 SING N N 18 0RE C08 H12 SING N N 19 0RE C08 H13 SING N N 20 0RE C08 H14 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 0RE SMILES ACDLabs 12.01 "OCC(O)CCCC" 0RE InChI InChI 1.03 "InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1" 0RE InChIKey InChI 1.03 FHKSXSQHXQEMOK-LURJTMIESA-N 0RE SMILES_CANONICAL CACTVS 3.370 "CCCC[C@H](O)CO" 0RE SMILES CACTVS 3.370 "CCCC[CH](O)CO" 0RE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@@H](CO)O" 0RE SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(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 0RE "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-hexane-1,2-diol" 0RE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-hexane-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 0RE "Create component" 2012-05-01 RCSB 0RE "Initial release" 2013-08-07 RCSB #