Chemical Components in the PDB

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3CF : Summary

Code

3CF

One-letter code

F

Molecule name

3-cyano-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyano-L-phenylalanine
OpenEye OEToolkits 1.7.0 (2S)-2-azanyl-3-(3-cyanophenyl)propanoic acid

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)Cc1cccc(C#N)c1
SMILES CACTVS 3.370 N[CH](Cc1cccc(c1)C#N)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)C#N)CC(C(=O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1cccc(c1)C#N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)C#N)C[C@@H](C(=O)O)N

IUPAC InChI

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

IUPAC InChI key

ZHUOMTMPTNZOJE-VIFPVBQESA-N
3CF

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2010-09-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned