Chemical Components in the PDB

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LE3 : Summary

Code

LE3

One-letter code

X

Molecule name

N-{4-[(R)-methylsulfinyl]butyl}thioformamide

Synonyms

L-Sulforaphane, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(R)-methylsulfinyl]butyl}thioformamide
OpenEye OEToolkits 1.7.2 N-[4-[(R)-methylsulfinyl]butyl]methanethioamide

Formula

C6 H13 N O S2

Formal charge

0

Molecular weight

179.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(CCCCNC=S)C
SMILES CACTVS 3.370 C[S](=O)CCCCNC=S
SMILES OpenEye OEToolkits 1.7.2 CS(=O)CCCCNC=S
Canonical SMILES CACTVS 3.370 C[S@@](=O)CCCCNC=S
Canonical SMILES OpenEye OEToolkits 1.7.2 C[S@@](=O)CCCCNC=S

IUPAC InChI

InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1

IUPAC InChI key

ZWRKPZDQBQKJAE-SNVBAGLBSA-N
LE3

wwPDB Information

Atom count

23 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned