Chemical Components in the PDB

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NK1 : Summary

Code

NK1

One-letter code

X

Molecule name

(1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2S,8S,8aS)-1,2,8-trihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name)
OpenEye OEToolkits 1.5.0 (1R,2S,4R,8S,8aS)-1,2,3,5,6,7,8,8a-octahydrothieno[1,2-a]thiopyran-4-ium-1,2,8-triol

Formula

C8 H15 O3 S

Formal charge

1

Molecular weight

191.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1CCC[S+]2C1C(O)C(O)C2
SMILES CACTVS 3.341 O[CH]1CCC[S+]2C[CH](O)[CH](O)[CH]12
SMILES OpenEye OEToolkits 1.5.0 C1CC(C2C(C(C[S+]2C1)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1CCC[S@+]2C[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[S@+]2C1)O)O)O

IUPAC InChI

InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1

IUPAC InChI key

YXHBFMXISHCSIQ-OZFRBSTCSA-N
NK1

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

2007-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned