Chemical Components in the PDB

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62W : Summary

Code

62W

One-letter code

X

Molecule name

L-glucitol

Synonyms

L-sorbitol
D-gulitol

Systematic names

ProgramVersionName
ACDLabs 12.01 L-glucitol
OpenEye OEToolkits 2.0.4 (2~{S},3~{S},4~{S},5~{R})-hexane-1,2,3,4,5,6-hexol

Formula

C6 H14 O6

Formal charge

0

Molecular weight

182.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(O)C(O)C(O)C(CO)O
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 2.0.4 C(C(C(C(C(CO)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.4 C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1

IUPAC InChI key

FBPFZTCFMRRESA-FSIIMWSLSA-N
62W

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned