BioLiP

PDB

BioLiP

PDB CCD ID:

YEC

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl N4 O2

InChI:

InChI=1S/C18H21ClN4O2/c1-18(2,3)12-6-11(8-20)13(19)7-15(12)25-10-16-22-9-14(23(16)5)17(24)21-4/h6-7,9H,10H2,1-5H3,(H,21,24)

InChIKey:

LPSGOTVERBQNMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC)Cl)C#N
ACDLabs 12.01	Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)C(=O)NC
CACTVS 3.385	CNC(=O)c1cnc(COc2cc(Cl)c(cc2C(C)(C)C)C#N)n1C

Name:

2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide

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).