BioLiP

PDB

BioLiP

PDB CCD ID:

A7G

Number of entries in BioLiP:

Chemical formula:

C25 H25 F2 N5 O

InChI:

InChI=1S/C25H25F2N5O/c1-17-30-21-8-6-18(19-7-9-24(29-15-19)31-12-10-28-11-13-31)14-22(21)32(17)16-20-4-2-3-5-23(20)33-25(26)27/h2-9,14-15,25,28H,10-13,16H2,1H3

InChIKey:

LRHACCJNWLLTDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3)ccc4nc5C
CACTVS 3.385 OpenEye OEToolkits 1.7.6	Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5

Name:

1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole

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).