BioLiP

PDB

BioLiP

PDB CCD ID:

VYC

Number of entries in BioLiP:

Chemical formula:

C29 H25 Cl F N3 O3

InChI:

InChI=1S/C29H25ClFN3O3/c30-29-23(4-3-6-26(29)25-5-1-2-7-27(25)31)19-36-24-9-8-22(17-33-10-11-35)28(13-24)37-18-21-12-20(14-32)15-34-16-21/h1-9,12-13,15-16,33,35H,10-11,17-19H2

InChIKey:

DSELNKYPNSPLEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNCc1ccc(OCc2cccc(c2Cl)c3ccccc3F)cc1OCc4cncc(c4)C#N
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2cccc(c2Cl)COc3ccc(c(c3)OCc4cc(cnc4)C#N)CNCCO)F

Name:

5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-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).