BioLiP

PDB

BioLiP

PDB CCD ID:

R9J

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O2

InChI:

InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)

InChIKey:

SDRDMLFVFFTPAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccc(cc1)C)NC(C)(C)C(O)=O
CACTVS 3.385	Cc1ccc(NC(C)(C)C(O)=O)cc1
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)NC(C)(C)C(=O)O

Name:

2-methyl-N-(4-methylphenyl)-L-alanine

ZINC:

ZINC000008702850

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).