BioLiP

PDB

BioLiP

PDB CCD ID:

YNR

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N4 O3

InChI:

InChI=1S/C22H23ClN4O3/c1-22(2,3)15-5-13(8-24)16(23)6-20(15)29-12-21-25-9-18(27(21)4)17-7-19(30-26-17)14-10-28-11-14/h5-7,9,14H,10-12H2,1-4H3

InChIKey:

NIEWVJUNIDJWOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc(n1C)c1cc(on1)C1COC1
CACTVS 3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1c3cc(on3)C4COC4
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(on3)C4COC4)Cl)C#N

Name:

5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-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).