BioLiP

PDB

BioLiP

PDB CCD ID:

FVD

Number of entries in BioLiP:

Chemical formula:

C25 H29 Cl F N5

InChI:

InChI=1S/C25H29ClFN5/c1-16-11-18(12-17(2)23(16)27)15-32-22-14-20(26)13-21(19-3-5-28-6-4-19)24(22)30-25(32)31-9-7-29-8-10-31/h3,11-14,28-29H,4-10,15H2,1-2H3

InChIKey:

AICGXPKTEXWHDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(Cn2c3cc(Cl)cc(C4=CCNCC4)c3nc2N5CCNCC5)cc(C)c1F
ACDLabs 12.01	n3(c2cc(cc(C=1CCNCC=1)c2nc3N4CCNCC4)Cl)Cc5cc(C)c(c(c5)C)F
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)C5=CCNCC5)Cl

Name:

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole

ChEMBL:

CHEMBL4205543

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).