Chemical Components in the PDB

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R9J : Summary

Code

R9J

One-letter code

X

Molecule name

2-methyl-N-(4-methylphenyl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-N-(4-methylphenyl)-L-alanine
OpenEye OEToolkits 2.0.6 2-methyl-2-[(4-methylphenyl)amino]propanoic acid

Formula

C11 H15 N O2

Formal charge

0

Molecular weight

193.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)C)NC(C)(C)C(O)=O
SMILES CACTVS 3.385 Cc1ccc(NC(C)(C)C(O)=O)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)NC(C)(C)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(NC(C)(C)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)NC(C)(C)C(=O)O

IUPAC InChI

InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)

IUPAC InChI key

SDRDMLFVFFTPAW-UHFFFAOYSA-N
R9J

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned