Chemical Components in the PDB

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5DW : Summary

Code

5DW

One-letter code

X

Molecule name

4-ethynyl-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethynyl-L-phenylalanine
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-3-(4-ethynylphenyl)propanoic acid

Formula

C11 H11 N O2

Formal charge

0

Molecular weight

189.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(CC(N)C(=O)O)cc1)#C
SMILES CACTVS 3.385 N[CH](Cc1ccc(cc1)C#C)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C#Cc1ccc(cc1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(cc1)C#C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C#Cc1ccc(cc1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H11NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h1,3-6,10H,7,12H2,(H,13,14)/t10-/m0/s1

IUPAC InChI key

PPDNGMUGVMESGE-JTQLQIEISA-N
5DW

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned