BioLiP

PDB

BioLiP

PDB CCD ID:

FW7

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl2 F N4

InChI:

InChI=1S/C18H17Cl2FN4/c19-13-2-4-16-17(10-13)25(11-12-1-3-15(21)14(20)9-12)18(23-16)24-7-5-22-6-8-24/h1-4,9-10,22H,5-8,11H2

InChIKey:

JKACBCFXETVIIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1Cn2c3cc(ccc3nc2N4CCNCC4)Cl)Cl)F
CACTVS 3.385	Fc1ccc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc1Cl
ACDLabs 12.01	c1c(cc(Cl)c(c1)F)Cn3c(nc2ccc(Cl)cc23)N4CCNCC4

Name:

6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole

ChEMBL:

CHEMBL4217465

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).