Chemical Components in the PDB

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I3L : Summary

Code

I3L

One-letter code

C

Molecule name

allyl-cysteine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-prop-2-enylsulfanyl-propanoic acid

Formula

C6 H11 N O2 S

Formal charge

0

Molecular weight

161.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CSCC=C)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C=CCSCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CSCC=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C=CCSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

IUPAC InChI key

ZFAHNWWNDFHPOH-YFKPBYRVSA-N
I3L

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2022-02-10

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned