Chemical Components in the PDB

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APD : Summary

Code

APD

One-letter code

X

Molecule name

3-METHYLPHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methyl-L-phenylalanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(3-methylphenyl)propanoic acid

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1cccc(c1)C
SMILES CACTVS 3.341 Cc1cccc(C[CH](N)C(O)=O)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 Cc1cccc(C[C@H](N)C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

IUPAC InChI key

JZRBSTONIYRNRI-VIFPVBQESA-N
APD

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-28

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned