BioLiP

PDB

BioLiP

PDB CCD ID:

FW4

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl F N4

InChI:

InChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3

InChIKey:

BQDQIRCHYJZDPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C
ACDLabs 12.01	Cc2cc3n(Cc1cc(Cl)c(cc1)F)c(nc3cc2C)N4CCNCC4
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)Cc4ccc(c(c4)Cl)F

Name:

1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole

ChEMBL:

CHEMBL4210860

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).