data_DK9 # _chem_comp.id DK9 _chem_comp.name "pentane-1,1-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 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 104.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DK9 _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 DK9 O4 O1 O 0 1 N N N -60.137 -21.922 -22.329 1.673 -1.327 -0.199 O4 DK9 1 DK9 C4 C1 C 0 1 N N N -60.355 -20.741 -23.038 1.522 -0.018 0.353 C4 DK9 2 DK9 O3 O2 O 0 1 N N N -60.197 -21.038 -24.412 2.659 0.778 0.014 O3 DK9 3 DK9 C5 C2 C 0 1 N N N -59.476 -19.587 -22.553 0.258 0.632 -0.214 C5 DK9 4 DK9 C6 C3 C 0 1 N N N -57.952 -19.740 -22.738 -0.971 -0.150 0.254 C6 DK9 5 DK9 C7 C4 C 0 1 N N N -57.427 -19.686 -24.182 -2.235 0.500 -0.313 C7 DK9 6 DK9 C8 C5 C 0 1 N N N -55.931 -19.346 -24.184 -3.464 -0.282 0.155 C8 DK9 7 DK9 H1 H1 H 0 1 N N N -60.236 -21.756 -21.399 1.753 -1.340 -1.163 H1 DK9 8 DK9 H2 H2 H 0 1 N N N -60.768 -21.760 -24.648 3.498 0.425 0.342 H2 DK9 9 DK9 H3 H3 H 0 1 N N N -59.787 -18.682 -23.096 0.189 1.661 0.138 H3 DK9 10 DK9 H4 H4 H 0 1 N N N -59.668 -19.453 -21.478 0.302 0.622 -1.303 H4 DK9 11 DK9 H5 H5 H 0 1 N N N -57.660 -20.711 -22.312 -0.903 -1.179 -0.097 H5 DK9 12 DK9 H6 H6 H 0 1 N N N -57.464 -18.931 -22.175 -1.015 -0.140 1.343 H6 DK9 13 DK9 H7 H7 H 0 1 N N N -57.977 -18.914 -24.741 -2.304 1.529 0.038 H7 DK9 14 DK9 H8 H8 H 0 1 N N N -57.579 -20.664 -24.662 -2.191 0.490 -1.402 H8 DK9 15 DK9 H9 H9 H 0 1 N N N -55.564 -19.310 -25.220 -3.396 -1.311 -0.197 H9 DK9 16 DK9 H10 H10 H 0 1 N N N -55.777 -18.367 -23.706 -3.508 -0.272 1.244 H10 DK9 17 DK9 H11 H11 H 0 1 N N N -55.379 -20.117 -23.627 -4.365 0.181 -0.249 H11 DK9 18 DK9 H12 H12 H 0 1 N N N -61.398 -20.430 -22.876 1.439 -0.088 1.438 H12 DK9 19 # # 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 DK9 O3 C4 SING N N 1 DK9 C8 C7 SING N N 2 DK9 C7 C6 SING N N 3 DK9 C4 C5 SING N N 4 DK9 C4 O4 SING N N 5 DK9 C6 C5 SING N N 6 DK9 O4 H1 SING N N 7 DK9 O3 H2 SING N N 8 DK9 C5 H3 SING N N 9 DK9 C5 H4 SING N N 10 DK9 C6 H5 SING N N 11 DK9 C6 H6 SING N N 12 DK9 C7 H7 SING N N 13 DK9 C7 H8 SING N N 14 DK9 C8 H9 SING N N 15 DK9 C8 H10 SING N N 16 DK9 C8 H11 SING N N 17 DK9 C4 H12 SING N N 18 # # 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 DK9 InChI InChI 1.03 "InChI=1S/C5H12O2/c1-2-3-4-5(6)7/h5-7H,2-4H2,1H3" DK9 InChIKey InChI 1.03 UWJJYHHHVWZFEP-UHFFFAOYSA-N DK9 SMILES_CANONICAL CACTVS 3.385 "CCCCC(O)O" DK9 SMILES CACTVS 3.385 "CCCCC(O)O" DK9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC(O)O" DK9 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCC(O)O" # _pdbx_chem_comp_identifier.comp_id DK9 _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 "pentane-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 DK9 "Create component" 2019-08-07 PDBJ DK9 "Initial release" 2020-07-22 RCSB ##