data_DSQ # _chem_comp.id DSQ _chem_comp.name "(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(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 "C13 H24 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 2019-01-25 _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 308.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DSQ _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 6FHX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DSQ C8 C1 C 0 1 N N R -15.130 24.125 49.113 -2.481 -1.809 -0.065 C8 DSQ 1 DSQ C9 C2 C 0 1 N N N -14.166 24.943 48.210 -1.268 -1.103 -0.676 C9 DSQ 2 DSQ C10 C3 C 0 1 N N R -14.242 26.456 48.550 -1.110 0.276 -0.028 C10 DSQ 3 DSQ C11 C4 C 0 1 N N S -15.702 26.893 48.493 -2.405 1.071 -0.224 C11 DSQ 4 DSQ C12 C5 C 0 1 N N R -16.637 25.949 49.272 -3.574 0.281 0.369 C12 DSQ 5 DSQ C13 C6 C 0 1 N N N -18.109 26.297 48.996 -4.880 1.040 0.124 C13 DSQ 6 DSQ O8 O1 O 0 1 N N N -15.122 22.702 48.877 -2.667 -3.074 -0.704 O8 DSQ 7 DSQ O12 O2 O 0 1 N N N -16.450 24.584 48.871 -3.645 -1.003 -0.255 O12 DSQ 8 DSQ O13 O3 O 0 1 N N N -18.857 26.429 50.206 -5.955 0.363 0.777 O13 DSQ 9 DSQ O11 O4 O 0 1 N N N -15.777 28.224 49.007 -2.296 2.332 0.439 O11 DSQ 10 DSQ C7 C7 C 0 1 N N N -13.333 27.368 47.670 0.054 1.021 -0.685 C7 DSQ 11 DSQ C1 C8 C 0 1 N N S -12.599 28.562 48.359 1.362 0.284 -0.390 C1 DSQ 12 DSQ C2 C9 C 0 1 N N S -11.241 28.251 49.031 2.509 0.956 -1.149 C2 DSQ 13 DSQ O2 O5 O 0 1 N N N -11.292 27.071 49.828 2.591 2.332 -0.770 O2 DSQ 14 DSQ C3 C10 C 0 1 N N R -10.089 28.092 48.055 3.824 0.251 -0.801 C3 DSQ 15 DSQ O3 O6 O 0 1 N N N -8.840 27.933 48.756 3.767 -1.109 -1.238 O3 DSQ 16 DSQ C4 C11 C 0 1 N N S -9.989 29.275 47.098 4.027 0.293 0.717 C4 DSQ 17 DSQ O4 O7 O 0 1 N N N -9.413 30.403 47.810 5.214 -0.425 1.059 O4 DSQ 18 DSQ C5 C12 C 0 1 N N S -11.379 29.478 46.446 2.821 -0.354 1.403 C5 DSQ 19 DSQ O5 O8 O 0 1 N N N -12.418 29.651 47.435 1.629 0.331 1.013 O5 DSQ 20 DSQ C6 C13 C 0 1 N N N -11.371 30.659 45.447 2.725 -1.823 0.989 C6 DSQ 21 DSQ H1 H1 H 0 1 N N N -14.858 24.321 50.161 -2.314 -1.962 1.001 H1 DSQ 22 DSQ H2 H2 H 0 1 N N N -14.447 24.796 47.157 -0.371 -1.695 -0.493 H2 DSQ 23 DSQ H3 H3 H 0 1 N N N -13.137 24.589 48.368 -1.416 -0.986 -1.749 H3 DSQ 24 DSQ H4 H4 H 0 1 N N N -13.904 26.571 49.590 -0.912 0.158 1.038 H4 DSQ 25 DSQ H5 H5 H 0 1 N N N -16.019 26.890 47.440 -2.576 1.233 -1.288 H5 DSQ 26 DSQ H6 H6 H 0 1 N N N -16.440 26.061 50.348 -3.422 0.155 1.441 H6 DSQ 27 DSQ H7 H7 H 0 1 N N N -18.153 27.248 48.444 -4.792 2.051 0.523 H7 DSQ 28 DSQ H8 H8 H 0 1 N N N -18.556 25.498 48.386 -5.077 1.088 -0.947 H8 DSQ 29 DSQ H9 H9 H 0 1 N N N -15.735 22.279 49.467 -3.421 -3.577 -0.367 H9 DSQ 30 DSQ H10 H10 H 0 1 N N N -19.759 26.644 49.999 -6.815 0.789 0.664 H10 DSQ 31 DSQ H11 H11 H 0 1 N N N -16.678 28.523 48.983 -3.082 2.889 0.356 H11 DSQ 32 DSQ H12 H12 H 0 1 N N N -13.966 27.789 46.875 -0.104 1.063 -1.763 H12 DSQ 33 DSQ H13 H13 H 0 1 N N N -12.561 26.725 47.223 0.109 2.033 -0.286 H13 DSQ 34 DSQ H14 H14 H 0 1 N N N -13.267 28.912 49.159 1.274 -0.754 -0.709 H14 DSQ 35 DSQ H15 H15 H 0 1 N N N -11.002 29.104 49.684 2.328 0.884 -2.221 H15 DSQ 36 DSQ H16 H16 H 0 1 N N N -12.006 27.140 50.451 3.298 2.820 -1.214 H16 DSQ 37 DSQ H17 H17 H 0 1 N N N -10.277 27.189 47.455 4.652 0.759 -1.296 H17 DSQ 38 DSQ H18 H18 H 0 1 N N N -8.903 27.196 49.352 4.568 -1.616 -1.050 H18 DSQ 39 DSQ H19 H19 H 0 1 N N N -9.296 28.987 46.294 4.121 1.329 1.043 H19 DSQ 40 DSQ H20 H20 H 0 1 N N N -8.566 30.156 48.163 5.405 -0.440 2.007 H20 DSQ 41 DSQ H21 H21 H 0 1 N N N -11.600 28.568 45.868 2.941 -0.288 2.485 H21 DSQ 42 DSQ H22 H22 H 0 1 N N N -12.372 30.773 45.005 3.692 -2.306 1.135 H22 DSQ 43 DSQ H23 H23 H 0 1 N N N -11.096 31.584 45.975 1.973 -2.324 1.598 H23 DSQ 44 DSQ H24 H24 H 0 1 N N N -10.639 30.460 44.650 2.443 -1.886 -0.062 H24 DSQ 45 # 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 DSQ C6 C5 SING N N 1 DSQ C5 C4 SING N N 2 DSQ C5 O5 SING N N 3 DSQ C4 O4 SING N N 4 DSQ C4 C3 SING N N 5 DSQ O5 C1 SING N N 6 DSQ C7 C1 SING N N 7 DSQ C7 C10 SING N N 8 DSQ C3 O3 SING N N 9 DSQ C3 C2 SING N N 10 DSQ C9 C10 SING N N 11 DSQ C9 C8 SING N N 12 DSQ C1 C2 SING N N 13 DSQ C11 C10 SING N N 14 DSQ C11 O11 SING N N 15 DSQ C11 C12 SING N N 16 DSQ O12 C8 SING N N 17 DSQ O12 C12 SING N N 18 DSQ O8 C8 SING N N 19 DSQ C13 C12 SING N N 20 DSQ C13 O13 SING N N 21 DSQ C2 O2 SING N N 22 DSQ C8 H1 SING N N 23 DSQ C9 H2 SING N N 24 DSQ C9 H3 SING N N 25 DSQ C10 H4 SING N N 26 DSQ C11 H5 SING N N 27 DSQ C12 H6 SING N N 28 DSQ C13 H7 SING N N 29 DSQ C13 H8 SING N N 30 DSQ O8 H9 SING N N 31 DSQ O13 H10 SING N N 32 DSQ O11 H11 SING N N 33 DSQ C7 H12 SING N N 34 DSQ C7 H13 SING N N 35 DSQ C1 H14 SING N N 36 DSQ C2 H15 SING N N 37 DSQ O2 H16 SING N N 38 DSQ C3 H17 SING N N 39 DSQ O3 H18 SING N N 40 DSQ C4 H19 SING N N 41 DSQ O4 H20 SING N N 42 DSQ C5 H21 SING N N 43 DSQ C6 H22 SING N N 44 DSQ C6 H23 SING N N 45 DSQ C6 H24 SING N N 46 # 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 DSQ InChI InChI 1.03 "InChI=1S/C13H24O8/c1-5-10(16)13(19)12(18)7(20-5)2-6-3-9(15)21-8(4-14)11(6)17/h5-19H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11-,12+,13+/m0/s1" DSQ InChIKey InChI 1.03 DUFGPMLQNGKXRP-CRMQZNGFSA-N DSQ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" DSQ SMILES CACTVS 3.385 "C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O" DSQ 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)O)O)O)O" DSQ SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)O)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 DSQ "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~{R})-2-(hydroxymethyl)-3,6-bis(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 DSQ "Create component" 2018-01-29 EBI DSQ "Initial release" 2019-01-30 RCSB #