data_DKF # _chem_comp.id DKF _chem_comp.name "hexane-1,1-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 2019-08-07 _chem_comp.pdbx_modified_date 2020-07-17 _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 DKF _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 6KHM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DKF C4 C1 C 0 1 N N N -66.113 -24.955 20.711 2.108 -0.004 -0.332 C4 DKF 1 DKF C5 C2 C 0 1 N N N -67.359 -25.801 20.613 0.803 0.616 0.172 C5 DKF 2 DKF C6 C3 C 0 1 N N N -67.357 -27.013 21.588 -0.381 -0.221 -0.316 C6 DKF 3 DKF C7 C4 C 0 1 N N N -66.326 -28.091 21.246 -1.686 0.399 0.188 C7 DKF 4 DKF C8 C5 C 0 1 N N N -66.736 -29.095 20.137 -2.870 -0.439 -0.299 C8 DKF 5 DKF C9 C6 C 0 1 N N N -66.792 -28.530 18.720 -4.175 0.181 0.205 C9 DKF 6 DKF O4 O1 O 0 1 N N N -65.286 -25.271 19.616 3.205 0.840 0.024 O4 DKF 7 DKF O3 O2 O 0 1 N N N -65.448 -25.255 21.950 2.285 -1.291 0.262 O3 DKF 8 DKF H1 H1 H 0 1 N N N -68.229 -25.169 20.843 0.808 0.638 1.262 H1 DKF 9 DKF H2 H2 H 0 1 N N N -67.443 -26.181 19.584 0.712 1.632 -0.212 H2 DKF 10 DKF H3 H3 H 0 1 N N N -67.144 -26.641 22.601 -0.386 -0.243 -1.406 H3 DKF 11 DKF H4 H4 H 0 1 N N N -68.356 -27.473 21.569 -0.290 -1.238 0.068 H4 DKF 12 DKF H5 H5 H 0 1 N N N -66.123 -28.665 22.162 -1.681 0.420 1.278 H5 DKF 13 DKF H6 H6 H 0 1 N N N -65.406 -27.585 20.919 -1.777 1.415 -0.195 H6 DKF 14 DKF H7 H7 H 0 1 N N N -67.735 -29.484 20.385 -2.875 -0.461 -1.389 H7 DKF 15 DKF H8 H8 H 0 1 N N N -66.009 -29.921 20.143 -2.779 -1.455 0.084 H8 DKF 16 DKF H9 H9 H 0 1 N N N -67.091 -29.324 18.020 -5.018 -0.415 -0.142 H9 DKF 17 DKF H10 H10 H 0 1 N N N -67.525 -27.711 18.681 -4.169 0.203 1.295 H10 DKF 18 DKF H11 H11 H 0 1 N N N -65.800 -28.148 18.438 -4.266 1.197 -0.178 H11 DKF 19 DKF H12 H12 H 0 1 N N N -64.493 -24.749 19.656 4.066 0.508 -0.265 H12 DKF 20 DKF H13 H13 H 0 1 N N N -66.019 -25.036 22.677 2.331 -1.275 1.228 H13 DKF 21 DKF H14 H14 H 0 1 N N N -66.398 -23.893 20.684 2.066 -0.107 -1.417 H14 DKF 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 DKF C9 C8 SING N N 1 DKF O4 C4 SING N N 2 DKF C8 C7 SING N N 3 DKF C5 C4 SING N N 4 DKF C5 C6 SING N N 5 DKF C4 O3 SING N N 6 DKF C7 C6 SING N N 7 DKF C5 H1 SING N N 8 DKF C5 H2 SING N N 9 DKF C6 H3 SING N N 10 DKF C6 H4 SING N N 11 DKF C7 H5 SING N N 12 DKF C7 H6 SING N N 13 DKF C8 H7 SING N N 14 DKF C8 H8 SING N N 15 DKF C9 H9 SING N N 16 DKF C9 H10 SING N N 17 DKF C9 H11 SING N N 18 DKF O4 H12 SING N N 19 DKF O3 H13 SING N N 20 DKF C4 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 DKF InChI InChI 1.03 "InChI=1S/C6H14O2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3" DKF InChIKey InChI 1.03 ACCCMOQWYVYDOT-UHFFFAOYSA-N DKF SMILES_CANONICAL CACTVS 3.385 "CCCCCC(O)O" DKF SMILES CACTVS 3.385 "CCCCCC(O)O" DKF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC(O)O" DKF SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCC(O)O" # _pdbx_chem_comp_identifier.comp_id DKF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "hexane-1,1-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 DKF "Create component" 2019-08-07 PDBJ DKF "Initial release" 2020-07-22 RCSB ##