Chemical Components in the PDB

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1JW : Summary

Code

1JW

One-letter code

X

Molecule name

(2S)-hexane-1,2,6-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-hexane-1,2,6-triol

Formula

C6 H14 O3

Formal charge

0

Molecular weight

134.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCCC[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 C(CCO)CC(CO)O
Canonical SMILES CACTVS 3.385 OCCCC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CCO)C[C@@H](CO)O

IUPAC InChI

InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1

IUPAC InChI key

ZWVMLYRJXORSEP-LURJTMIESA-N
1JW

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-12

Last modified at

2021-10-29

Status

Released

Obsoleted

Not Assigned