A3U

4-acetamido-L-phenylalanine

Created:	2021-11-04
Last modified:	2024-09-27

Find Related PDB Entry
3 entries where A3U is found in a polymer sequence

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	6

2D diagram of A3U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-acetamido-L-phenylalanine
Systematic Name (OpenEye OEToolkits)	(2~{S})-3-(4-acetamidophenyl)-2-azanyl-propanoic acid
Formula	C₁₁ H₁₄ N₂ O₃
Molecular Weight	222.24
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)Nc1ccc(cc1)CC(N)C(=O)O
SMILES	CACTVS	3.385	CC(=O)Nc1ccc(C[CH](N)C(O)=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)CC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	CC(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)C[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey	InChI	1.03	YAYQQGFBTYYMMH-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	20640316, 40418703

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.