BioLiP

PDB

BioLiP

PDB CCD ID:

4E4

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O2

InChI:

InChI=1S/C13H20N2O2/c1-4-13(5-2,9-16)12(17)15-11-7-6-10(3)14-8-11/h6-8,16H,4-5,9H2,1-3H3,(H,15,17)

InChIKey:

FUZYSBUZNYZZBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C)C(CO)(C(=O)Nc1cnc(C)cc1)CC
OpenEye OEToolkits 1.9.2	CCC(CC)(CO)C(=O)Nc1ccc(nc1)C
CACTVS 3.385	CCC(CC)(CO)C(=O)Nc1ccc(C)nc1

Name:

2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide

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).