BioLiP

PDB

BioLiP

PDB CCD ID:

7AC

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl N4

InChI:

InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3

InChIKey:

YJLVMTVZVJSNHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C
OpenEye OEToolkits 1.5.0	Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN
CACTVS 3.341	Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl

Name:

7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile

ChEMBL:

CHEMBL272114

DrugBank:

DB07239

ZINC:

ZINC000029125222

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).