BioLiP

PDB

BioLiP

PDB CCD ID:

UGJ

Number of entries in BioLiP:

Chemical formula:

C15 H8 Cl N5 S

InChI:

InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)

InChIKey:

ZYCDWPCMXHYGRS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl
CACTVS 3.385	Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N

Name:

3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile

ChEMBL:

CHEMBL2313832

ZINC:

ZINC000095595974

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).