BioLiP

PDB

BioLiP

PDB CCD ID:

XUX

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N4 O

InChI:

InChI=1S/C17H17ClN4O/c1-17(2,3)13-5-11(7-19)14(18)6-15(13)23-10-16-21-9-12(8-20)22(16)4/h5-6,9H,10H2,1-4H3

InChIKey:

PCCLEZGTWJCUIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C#N
ACDLabs 12.01	Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)C#N

Name:

2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1H-imidazole-5-carbonitrile

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).