data_DTK # _chem_comp.id DTK _chem_comp.name "(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-29 _chem_comp.pdbx_modified_date 2019-02-01 _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 322.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTK _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 6FLU _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 DTK O11 O1 O 0 1 N N N 32.380 -0.894 11.867 -2.107 -2.258 -0.996 O11 DTK 1 DTK C11 C1 C 0 1 N N S 31.286 -0.239 11.186 -2.221 -1.318 0.075 C11 DTK 2 DTK C12 C2 C 0 1 N N R 30.931 1.068 11.911 -3.443 -0.425 -0.156 C12 DTK 3 DTK C13 C3 C 0 1 N N N 32.033 2.115 11.683 -4.710 -1.283 -0.148 C13 DTK 4 DTK O13 O2 O 0 1 N N N 32.263 2.845 12.901 -5.838 -0.470 -0.479 O13 DTK 5 DTK O12 O3 O 0 1 N N N 29.678 1.623 11.437 -3.522 0.551 0.884 O12 DTK 6 DTK C10 C4 C 0 1 N N R 30.076 -1.182 11.078 -0.963 -0.445 0.125 C10 DTK 7 DTK C9 C5 C 0 1 N N N 28.835 -0.418 10.528 -1.130 0.608 1.225 C9 DTK 8 DTK C8 C6 C 0 1 N N S 28.519 0.768 11.474 -2.394 1.427 0.949 C8 DTK 9 DTK O8 O4 O 0 1 N N N 28.240 0.354 12.818 -2.254 2.116 -0.294 O8 DTK 10 DTK CM C7 C 0 1 N N N 28.210 1.312 13.916 -3.277 3.082 -0.542 CM DTK 11 DTK C7 C8 C 0 1 N N N 30.391 -2.438 10.219 0.254 -1.319 0.432 C7 DTK 12 DTK C1 C9 C 0 1 N N S 30.950 -3.627 10.986 1.524 -0.469 0.359 C1 DTK 13 DTK C2 C10 C 0 1 N N S 29.920 -4.604 11.618 2.728 -1.312 0.787 C2 DTK 14 DTK O2 O5 O 0 1 N N N 28.966 -3.846 12.344 2.826 -2.464 -0.052 O2 DTK 15 DTK C3 C11 C 0 1 N N R 29.219 -5.470 10.560 4.003 -0.472 0.654 C3 DTK 16 DTK O3 O6 O 0 1 N N N 28.495 -6.554 11.161 3.933 0.646 1.541 O3 DTK 17 DTK C4 C12 C 0 1 N N S 30.252 -6.090 9.630 4.125 0.026 -0.790 C4 DTK 18 DTK O4 O7 O 0 1 N N N 30.928 -7.067 10.434 5.271 0.870 -0.908 O4 DTK 19 DTK C5 C13 C 0 1 N N S 31.168 -5.027 9.014 2.866 0.817 -1.157 C5 DTK 20 DTK O5 O8 O 0 1 N N N 31.811 -4.356 10.113 1.716 -0.012 -0.982 O5 DTK 21 DTK C6 C14 C 0 1 N N N 32.259 -5.547 8.080 2.753 2.044 -0.250 C6 DTK 22 DTK H1 H1 H 0 1 N N N 33.119 -0.299 11.926 -2.873 -2.841 -1.089 H1 DTK 23 DTK H2 H2 H 0 1 N N N 31.604 0.018 10.165 -2.333 -1.852 1.018 H2 DTK 24 DTK H3 H3 H 0 1 N N N 30.861 0.862 12.989 -3.350 0.077 -1.119 H3 DTK 25 DTK H4 H4 H 0 1 N N N 32.961 1.609 11.378 -4.612 -2.083 -0.882 H4 DTK 26 DTK H5 H5 H 0 1 N N N 31.718 2.812 10.892 -4.851 -1.714 0.843 H5 DTK 27 DTK H6 H6 H 0 1 N N N 32.944 3.492 12.759 -6.678 -0.949 -0.493 H6 DTK 28 DTK H7 H7 H 0 1 N N N 29.829 -1.528 12.093 -0.824 0.050 -0.836 H7 DTK 29 DTK H8 H8 H 0 1 N N N 29.052 -0.038 9.519 -1.219 0.114 2.192 H8 DTK 30 DTK H9 H9 H 0 1 N N N 27.971 -1.098 10.486 -0.263 1.269 1.231 H9 DTK 31 DTK H10 H10 H 0 1 N N N 27.651 1.308 11.067 -2.541 2.150 1.752 H10 DTK 32 DTK H11 H11 H 0 1 N N N 27.979 0.787 14.855 -4.248 2.587 -0.556 H11 DTK 33 DTK H12 H12 H 0 1 N N N 29.191 1.802 14.002 -3.265 3.835 0.247 H12 DTK 34 DTK H13 H13 H 0 1 N N N 27.437 2.070 13.720 -3.100 3.562 -1.504 H13 DTK 35 DTK H14 H14 H 0 1 N N N 31.127 -2.151 9.454 0.156 -1.741 1.432 H14 DTK 36 DTK H15 H15 H 0 1 N N N 29.459 -2.757 9.729 0.315 -2.126 -0.298 H15 DTK 37 DTK H16 H16 H 0 1 N N N 31.555 -3.225 11.812 1.426 0.389 1.025 H16 DTK 38 DTK H17 H17 H 0 1 N N N 30.463 -5.272 12.303 2.604 -1.625 1.823 H17 DTK 39 DTK H18 H18 H 0 1 N N N 29.411 -3.315 12.994 3.569 -3.045 0.163 H18 DTK 40 DTK H19 H19 H 0 1 N N N 28.539 -4.836 9.972 4.870 -1.083 0.905 H19 DTK 41 DTK H20 H20 H 0 1 N N N 27.837 -6.207 11.752 4.709 1.222 1.509 H20 DTK 42 DTK H21 H21 H 0 1 N N N 29.718 -6.596 8.812 4.229 -0.827 -1.461 H21 DTK 43 DTK H22 H22 H 0 1 N N N 30.296 -7.687 10.778 5.410 1.222 -1.798 H22 DTK 44 DTK H23 H23 H 0 1 N N N 30.545 -4.312 8.458 2.929 1.137 -2.197 H23 DTK 45 DTK H24 H24 H 0 1 N N N 32.851 -4.701 7.700 3.697 2.590 -0.258 H24 DTK 46 DTK H25 H25 H 0 1 N N N 32.916 -6.236 8.631 1.956 2.692 -0.614 H25 DTK 47 DTK H26 H26 H 0 1 N N N 31.796 -6.079 7.236 2.527 1.725 0.767 H26 DTK 48 # 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 DTK C6 C5 SING N N 1 DTK C5 C4 SING N N 2 DTK C5 O5 SING N N 3 DTK C4 O4 SING N N 4 DTK C4 C3 SING N N 5 DTK O5 C1 SING N N 6 DTK C7 C1 SING N N 7 DTK C7 C10 SING N N 8 DTK C9 C10 SING N N 9 DTK C9 C8 SING N N 10 DTK C3 O3 SING N N 11 DTK C3 C2 SING N N 12 DTK C1 C2 SING N N 13 DTK C10 C11 SING N N 14 DTK C11 O11 SING N N 15 DTK C11 C12 SING N N 16 DTK O12 C8 SING N N 17 DTK O12 C12 SING N N 18 DTK C8 O8 SING N N 19 DTK C2 O2 SING N N 20 DTK C13 C12 SING N N 21 DTK C13 O13 SING N N 22 DTK O8 CM SING N N 23 DTK O11 H1 SING N N 24 DTK C11 H2 SING N N 25 DTK C12 H3 SING N N 26 DTK C13 H4 SING N N 27 DTK C13 H5 SING N N 28 DTK O13 H6 SING N N 29 DTK C10 H7 SING N N 30 DTK C9 H8 SING N N 31 DTK C9 H9 SING N N 32 DTK C8 H10 SING N N 33 DTK CM H11 SING N N 34 DTK CM H12 SING N N 35 DTK CM H13 SING N N 36 DTK C7 H14 SING N N 37 DTK C7 H15 SING N N 38 DTK C1 H16 SING N N 39 DTK C2 H17 SING N N 40 DTK O2 H18 SING N N 41 DTK C3 H19 SING N N 42 DTK O3 H20 SING N N 43 DTK C4 H21 SING N N 44 DTK O4 H22 SING N N 45 DTK C5 H23 SING N N 46 DTK C6 H24 SING N N 47 DTK C6 H25 SING N N 48 DTK C6 H26 SING N N 49 # 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 DTK InChI InChI 1.03 "InChI=1S/C14H26O8/c1-6-11(16)14(19)13(18)8(21-6)3-7-4-10(20-2)22-9(5-15)12(7)17/h6-19H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14+/m0/s1" DTK InChIKey InChI 1.03 ZKQNJYZBKMAROQ-UDZHPATASA-N DTK SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1C[C@@H](C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O1" DTK SMILES CACTVS 3.385 "CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](CO)O1" DTK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C[C@@H]2C[C@H](O[C@@H]([C@H]2O)CO)OC)O)O)O" DTK SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)OC)O)O)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 DTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTK "Create component" 2018-01-29 RCSB DTK "Initial release" 2019-02-06 RCSB #