BioLiP

PDB

BioLiP

PDB CCD ID:

YN4

Number of entries in BioLiP:

Chemical formula:

C25 H27 N5 O3 S

InChI:

InChI=1S/C25H27N5O3S/c1-2-32-25(31)21-16-28-22-6-5-19(14-20(22)24(21)34-13-3-8-26)33-17-18-4-7-23(29-15-18)30-11-9-27-10-12-30/h4-7,14-16,27H,2-3,9-13,17H2,1H3

InChIKey:

BOXNSEIJTUHQDY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc3)N4CCNCC4
CACTVS 3.385	CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N

Name:

ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)

ChEMBL:

CHEMBL4172252

ZINC:

ZINC000584905734

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).