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SWA : Summary

Code

SWA

One-letter code

X

Molecule name

1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL

Synonyms

SWAINSONINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol
OpenEye OEToolkits 1.5.0 (1S,2R,4R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

Formula

C8 H15 N O3

Formal charge

0

Molecular weight

173.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1CCCN2C1C(O)C(O)C2
SMILES CACTVS 3.341 O[CH]1CCCN2C[CH](O)[CH](O)[CH]12
SMILES OpenEye OEToolkits 1.5.0 C1CC(C2C(C(CN2C1)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1CCCN2C[C@@H](O)[C@@H](O)[C@@H]12
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@H]([C@@H]2[C@@H]([C@@H](C[N@]2C1)O)O)O

IUPAC InChI

InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1

IUPAC InChI key

FXUAIOOAOAVCGD-WCTZXXKLSA-N
SWA

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned