data_DKO # _chem_comp.id DKO _chem_comp.name "octane-1,1-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 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 146.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKO _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 DKO C4 C1 C 0 1 N N N -24.775 -58.716 21.216 3.279 -0.045 -0.322 C4 DKO 1 DKO C5 C2 C 0 1 N N N -25.473 -59.917 20.427 1.991 0.640 0.140 C5 DKO 2 DKO C6 C3 C 0 1 N N N -26.344 -60.998 21.117 0.785 -0.193 -0.298 C6 DKO 3 DKO C7 C4 C 0 1 N N N -25.835 -62.424 21.342 -0.503 0.491 0.164 C7 DKO 4 DKO C8 C5 C 0 1 N N N -26.110 -63.189 20.075 -1.709 -0.342 -0.274 C8 DKO 5 DKO C9 C6 C 0 1 N N N -25.925 -64.707 20.093 -2.997 0.343 0.188 C9 DKO 6 DKO C10 C7 C 0 1 N N N -27.180 -65.373 19.465 -4.203 -0.490 -0.250 C10 DKO 7 DKO C11 C8 C 0 1 N N N -27.288 -65.281 17.955 -5.491 0.194 0.212 C11 DKO 8 DKO O4 O1 O 0 1 N N N -23.417 -58.905 20.853 4.398 0.789 -0.016 O4 DKO 9 DKO O3 O2 O 0 1 N N N -24.876 -59.341 22.485 3.421 -1.298 0.350 O3 DKO 10 DKO H1 H1 H 0 1 N N N -24.659 -60.461 19.925 1.996 0.727 1.227 H1 DKO 11 DKO H2 H2 H 0 1 N N N -26.120 -59.446 19.672 1.928 1.633 -0.304 H2 DKO 12 DKO H3 H3 H 0 1 N N N -26.599 -60.601 22.111 0.780 -0.281 -1.385 H3 DKO 13 DKO H4 H4 H 0 1 N N N -27.259 -61.089 20.513 0.849 -1.186 0.146 H4 DKO 14 DKO H5 H5 H 0 1 N N N -26.366 -62.887 22.187 -0.498 0.579 1.251 H5 DKO 15 DKO H6 H6 H 0 1 N N N -24.755 -62.412 21.550 -0.566 1.485 -0.280 H6 DKO 16 DKO H7 H7 H 0 1 N N N -25.440 -62.788 19.300 -1.714 -0.429 -1.361 H7 DKO 17 DKO H8 H8 H 0 1 N N N -27.155 -62.991 19.795 -1.645 -1.335 0.170 H8 DKO 18 DKO H9 H9 H 0 1 N N N -25.804 -65.052 21.130 -2.991 0.430 1.275 H9 DKO 19 DKO H10 H10 H 0 1 N N N -25.032 -64.977 19.510 -3.060 1.336 -0.256 H10 DKO 20 DKO H11 H11 H 0 1 N N N -28.070 -64.892 19.897 -4.208 -0.578 -1.337 H11 DKO 21 DKO H12 H12 H 0 1 N N N -27.170 -66.438 19.739 -4.139 -1.484 0.194 H12 DKO 22 DKO H13 H13 H 0 1 N N N -28.208 -65.783 17.621 -6.350 -0.400 -0.100 H13 DKO 23 DKO H14 H14 H 0 1 N N N -27.317 -64.224 17.653 -5.485 0.282 1.299 H14 DKO 24 DKO H15 H15 H 0 1 N N N -26.417 -65.770 17.495 -5.554 1.187 -0.232 H15 DKO 25 DKO H16 H16 H 0 1 N N N -22.882 -58.238 21.267 5.250 0.418 -0.282 H16 DKO 26 DKO H17 H17 H 0 1 N N N -24.501 -58.774 23.149 3.466 -1.224 1.313 H17 DKO 27 DKO H18 H18 H 0 1 N N N -25.232 -57.726 21.072 3.235 -0.212 -1.398 H18 DKO 28 # # 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 DKO C11 C10 SING N N 1 DKO C10 C9 SING N N 2 DKO C8 C9 SING N N 3 DKO C8 C7 SING N N 4 DKO C5 C6 SING N N 5 DKO C5 C4 SING N N 6 DKO O4 C4 SING N N 7 DKO C6 C7 SING N N 8 DKO C4 O3 SING N N 9 DKO C5 H1 SING N N 10 DKO C5 H2 SING N N 11 DKO C6 H3 SING N N 12 DKO C6 H4 SING N N 13 DKO C7 H5 SING N N 14 DKO C7 H6 SING N N 15 DKO C8 H7 SING N N 16 DKO C8 H8 SING N N 17 DKO C9 H9 SING N N 18 DKO C9 H10 SING N N 19 DKO C10 H11 SING N N 20 DKO C10 H12 SING N N 21 DKO C11 H13 SING N N 22 DKO C11 H14 SING N N 23 DKO C11 H15 SING N N 24 DKO O4 H16 SING N N 25 DKO O3 H17 SING N N 26 DKO C4 H18 SING N N 27 # # 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 DKO InChI InChI 1.03 "InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8(9)10/h8-10H,2-7H2,1H3" DKO InChIKey InChI 1.03 QYPUTBKHHRIDGS-UHFFFAOYSA-N DKO SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(O)O" DKO SMILES CACTVS 3.385 "CCCCCCCC(O)O" DKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(O)O" DKO SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(O)O" # _pdbx_chem_comp_identifier.comp_id DKO _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 "octane-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 DKO "Create component" 2019-08-07 PDBJ DKO "Initial release" 2020-07-22 RCSB ##