BioLiP

PDB

BioLiP

PDB CCD ID:

AWN

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3

InChI:

InChI=1S/C22H20ClN3/c23-19-14-16(10-11-18(19)17-6-2-1-3-7-17)15-24-13-12-22-25-20-8-4-5-9-21(20)26-22/h1-11,14,24H,12-13,15H2,(H,25,26)

InChIKey:

FRBAXZWVJBIJNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]c4ccccc4n3

Name:

2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-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).