BioLiP

PDB

BioLiP

PDB CCD ID:

4SJ

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2

InChI:

InChI=1S/C12H17NO2/c1-12(2,10(13-3)11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1

InChIKey:

CKYHTFZEVIWYBR-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(cccc1)C(C)(C)C(C(O)=O)NC
OpenEye OEToolkits 1.9.2	CC(C)(c1ccccc1)[C@@H](C(=O)O)NC
CACTVS 3.385	CN[CH](C(O)=O)C(C)(C)c1ccccc1
CACTVS 3.385	CN[C@H](C(O)=O)C(C)(C)c1ccccc1
OpenEye OEToolkits 1.9.2	CC(C)(c1ccccc1)C(C(=O)O)NC

Name:

N,beta,beta-trimethyl-L-phenylalanine

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).