BioLiP

PDB

BioLiP

PDB CCD ID:

4AF

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O3

InChI:

InChI=1S/C11H13NO3/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15/h2-5,10H,6,12H2,1H3,(H,14,15)/t10-/m0/s1

InChIKey:

ZXSBHXZKWRIEIA-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(=O)c1ccc(C[CH](N)C(O)=O)cc1
OpenEye OEToolkits 1.6.1	CC(=O)c1ccc(cc1)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.6.1	CC(=O)c1ccc(cc1)CC(C(=O)O)N
CACTVS 3.352	CC(=O)c1ccc(C[C@H](N)C(O)=O)cc1
ACDLabs 10.04	O=C(O)C(N)Cc1ccc(cc1)C(=O)C

Name:

4-ACETYL-L-PHENYLALANINE;
P-ACETYLPHENYLALANINE

ChEMBL:

CHEMBL1230248

ZINC:

ZINC000014982780

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).