BioLiP

PDB

BioLiP

PDB CCD ID:

KF6

Number of entries in BioLiP:

Chemical formula:

C13 H10 Br Cl N2

InChI:

InChI=1S/C13H10BrClN2/c14-11-5-10-8(4-9-2-1-3-16-9)7-17-13(10)6-12(11)15/h1-3,5-7,16-17H,4H2

InChIKey:

NESKXGVJCCDGGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2[nH]cc(Cc3[nH]ccc3)c2cc1Br
OpenEye OEToolkits 2.0.7	c1cc([nH]c1)Cc2c[nH]c3c2cc(c(c3)Cl)Br

Name:

5-bromanyl-6-chloranyl-3-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-indole

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).