BioLiP

PDB

BioLiP

PDB CCD ID:

XEI

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O2

InChI:

InChI=1S/C18H20N2O2/c1-12-8-16(15(18(2,3)4)9-14(12)10-19)22-11-13-6-5-7-20-17(13)21/h5-9H,11H2,1-4H3,(H,20,21)

InChIKey:

KZEOJUMBEAVNPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC=CC=C1COc1cc(C)c(C#N)cc1C(C)(C)C
CACTVS 3.385	Cc1cc(OCC2=CC=CNC2=O)c(cc1C#N)C(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=CC=CNC2=O

Name:

5-tert-butyl-2-methyl-4-[(2-oxo-1,2-dihydropyridin-3-yl)methoxy]benzonitrile

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).