Chemical Components in the PDB

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DS8 : Summary

Code

DS8

One-letter code

X

Molecule name

(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-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~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol

Formula

C13 H24 O7

Formal charge

0

Molecular weight

292.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 CC1C(C(C(C(O1)CC2CC(OC(C2)O)CO)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)C2)[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](C2)O)CO)O)O)O

IUPAC InChI

InChI=1S/C13H24O7/c1-6-11(16)13(18)12(17)9(19-6)3-7-2-8(5-14)20-10(15)4-7/h6-18H,2-5H2,1H3/t6-,7+,8-,9-,10+,11+,12+,13+/m0/s1

IUPAC InChI key

ROOQANRWEBNDFF-VBFQFBHJSA-N
DS8

wwPDB Information

Atom count

44 (20 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