data_DK6 # _chem_comp.id DK6 _chem_comp.name "propane-1,1-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 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 76.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DK6 _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 DK6 O3 O1 O 0 1 N N N -46.888 24.937 22.191 0.533 1.329 -0.094 O3 DK6 1 DK6 C4 C1 C 0 1 N N N -48.056 25.458 22.768 0.427 -0.029 0.337 C4 DK6 2 DK6 C5 C2 C 0 1 N N N -49.239 24.716 22.147 -0.782 -0.684 -0.334 C5 DK6 3 DK6 O4 O2 O 0 1 N N N -47.976 25.267 24.178 1.614 -0.737 -0.023 O4 DK6 4 DK6 C6 C3 C 0 1 N N N -49.653 23.363 22.780 -2.065 -0.005 0.149 C6 DK6 5 DK6 H1 H1 H 0 1 N N N -46.130 25.378 22.556 0.647 1.431 -1.049 H1 DK6 6 DK6 H2 H2 H 0 1 N N N -50.111 25.384 22.201 -0.699 -0.577 -1.415 H2 DK6 7 DK6 H3 H3 H 0 1 N N N -48.989 24.523 21.093 -0.811 -1.743 -0.075 H3 DK6 8 DK6 H4 H4 H 0 1 N N N -47.229 25.744 24.521 2.422 -0.375 0.368 H4 DK6 9 DK6 H5 H5 H 0 1 N N N -50.512 22.949 22.232 -2.147 -0.112 1.231 H5 DK6 10 DK6 H6 H6 H 0 1 N N N -48.809 22.659 22.725 -2.035 1.053 -0.110 H6 DK6 11 DK6 H7 H7 H 0 1 N N N -49.931 23.521 23.833 -2.925 -0.472 -0.329 H7 DK6 12 DK6 H8 H8 H 0 1 N N N -48.152 26.529 22.537 0.301 -0.057 1.420 H8 DK6 13 # # 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 DK6 C5 C4 SING N N 1 DK6 C5 C6 SING N N 2 DK6 O3 C4 SING N N 3 DK6 C4 O4 SING N N 4 DK6 O3 H1 SING N N 5 DK6 C5 H2 SING N N 6 DK6 C5 H3 SING N N 7 DK6 O4 H4 SING N N 8 DK6 C6 H5 SING N N 9 DK6 C6 H6 SING N N 10 DK6 C6 H7 SING N N 11 DK6 C4 H8 SING N N 12 # # 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 DK6 InChI InChI 1.03 "InChI=1S/C3H8O2/c1-2-3(4)5/h3-5H,2H2,1H3" DK6 InChIKey InChI 1.03 ULWHHBHJGPPBCO-UHFFFAOYSA-N DK6 SMILES_CANONICAL CACTVS 3.385 "CCC(O)O" DK6 SMILES CACTVS 3.385 "CCC(O)O" DK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(O)O" DK6 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(O)O" # _pdbx_chem_comp_identifier.comp_id DK6 _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 "propane-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 DK6 "Create component" 2019-08-07 PDBJ DK6 "Initial release" 2020-07-22 RCSB ##