Chemical Components in the PDB

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4SJ : Summary

Code

4SJ

One-letter code

F

Molecule name

N,beta,beta-trimethyl-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N,beta,beta-trimethyl-L-phenylalanine
OpenEye OEToolkits 1.9.2 (2S)-3-methyl-2-(methylamino)-3-phenyl-butanoic acid

Formula

C12 H17 N O2

Formal charge

0

Molecular weight

207.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1)C(C)(C)C(C(O)=O)NC
SMILES CACTVS 3.385 CN[CH](C(O)=O)C(C)(C)c1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CC(C)(c1ccccc1)C(C(=O)O)NC
Canonical SMILES CACTVS 3.385 CN[C@H](C(O)=O)C(C)(C)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(c1ccccc1)[C@@H](C(=O)O)NC

IUPAC InChI

InChI=1S/C12H17NO2/c1-12(2,10(13-3)11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1

IUPAC InChI key

CKYHTFZEVIWYBR-SNVBAGLBSA-N

Is part of

4SL
4SJ

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2015-05-21

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned