BioLiP

PDB

BioLiP

PDB CCD ID:

JE7

Number of entries in BioLiP:

Chemical formula:

C12 H8 Cl2 N4 S

InChI:

InChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)

InChIKey:

CYJMENLWUXOKNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3
CACTVS 3.385	Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N

Name:

5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine

ChEMBL:

CHEMBL4514244

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).