Chemical Components in the PDB

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0A9 : Summary

Code

0A9

One-letter code

F

Molecule name

methyl L-phenylalaninate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl L-phenylalaninate
OpenEye OEToolkits 1.7.0 methyl (2S)-2-azanyl-3-phenyl-propanoate

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C(N)Cc1ccccc1
SMILES CACTVS 3.370 COC(=O)[CH](N)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.0 COC(=O)C(Cc1ccccc1)N
Canonical SMILES CACTVS 3.370 COC(=O)[C@@H](N)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 COC(=O)[C@H](Cc1ccccc1)N

IUPAC InChI

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

IUPAC InChI key

VSDUZFOSJDMAFZ-VIFPVBQESA-N

Is part of

0E7 , 0HT
0A9

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2007-11-09

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned