BioLiP

PDB

BioLiP

PDB CCD ID:

JO6

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl3 N4 S

InChI:

InChI=1S/C16H11Cl3N4S/c1-8-10(18)7-11(19)16-21-14(22-23(8)16)4-5-15-20-12-6-9(17)2-3-13(12)24-15/h2-3,6-7H,4-5H2,1H3

InChIKey:

CRLLFUHLFGZCBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl)Cl
CACTVS 3.385	Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl
ACDLabs 12.01	Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2cc(Cl)ccc2s1

Name:

(4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine

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).