BioLiP

PDB

BioLiP

PDB CCD ID:

4RQ

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl2 F N5

InChI:

InChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)

InChIKey:

PLEWLGWDDKXXIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F
ACDLabs 12.01	N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
CACTVS 3.385	Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1

Name:

N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

ChEMBL:

CHEMBL5287624

ZINC:

ZINC000584905008

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).