Chemical Components in the PDB

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VDS : Summary

Code

VDS

One-letter code

X

Molecule name

beta-D-allofuranose

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-D-allofuranose
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R})-5-[(1~{R})-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-triol

Formula

C6 H12 O6

Formal charge

0

Molecular weight

180.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(O)C(C(CO)O)OC(C1O)O
SMILES CACTVS 3.385 OC[CH](O)[CH]1O[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 C(C(C1C(C(C(O1)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1

IUPAC InChI key

AVVWPBAENSWJCB-AIECOIEWSA-N
VDS

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-30

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned