Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9IJ : Summary

Code

9IJ

One-letter code

F

Molecule name

2-cyano-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-cyano-L-phenylalanine
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-(2-cyanophenyl)propanoic acid

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(Cc1ccccc1C#N)C(=O)O
SMILES CACTVS 3.385 N[CH](Cc1ccccc1C#N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(C(=O)O)N)C#N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccccc1C#N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C[C@@H](C(=O)O)N)C#N

IUPAC InChI

InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1

IUPAC InChI key

OCDHPLVCNWBKJN-VIFPVBQESA-N
9IJ

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

Yes

Standard parent

PHE

Defined at

2021-10-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned