BioLiP

PDB

BioLiP

PDB CCD ID:

N93

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl3 N5

InChI:

InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23)

InChIKey:

RQBUPIVTKWJGSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)Cl
CACTVS 3.385	CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2
ACDLabs 12.01	Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl

Name:

5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine

ZINC:

ZINC000584905782

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).