BioLiP

PDB

BioLiP

PDB CCD ID:

RCT

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3

InChI:

InChI=1S/C16H14ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,20)

InChIKey:

KSCUUNCHIFGAIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCc2c(cccc2Cl)c3cnn[nH]3
CACTVS 3.385	Clc1cccc(c2[nH]nnc2)c1CCc3ccccc3

Name:

4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole;
MMG-0472;
5-[3-chloranyl-2-(2-phenylethyl)phenyl]-1H-1,2,3-triazole

ChEMBL:

CHEMBL4563970

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).