BioLiP

PDB

BioLiP

PDB CCD ID:

KEC

Number of entries in BioLiP:

Chemical formula:

C10 H6 Br Cl N2

InChI:

InChI=1S/C10H6BrClN2/c11-8-3-7-6(1-2-13)5-14-10(7)4-9(8)12/h3-5,14H,1H2

InChIKey:

FDOAIDRNPWUQBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2[nH]cc(CC#N)c2cc1Br
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1Br)Cl)[nH]cc2CC#N

Name:

2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile

ChEMBL:

CHEMBL5180335

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).