Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

DSQ : Summary

Code

DSQ

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C13 H24 O8

Formal charge

0

Molecular weight

308.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)O)O)O)O
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

DUFGPMLQNGKXRP-CRMQZNGFSA-N
DSQ

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-29

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned