BioLiP

PDB

BioLiP

PDB CCD ID:

AT8

Number of entries in BioLiP:

Chemical formula:

C24 H22 Cl3 N3

InChI:

InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)

InChIKey:

NBOVOCNPTOULPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
OpenEye OEToolkits 2.0.6	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cc(c(cc4n3)Cl)Cl

Name:

2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

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).