BioLiP

PDB

BioLiP

PDB CCD ID:

A1E1M

Number of entries in BioLiP:

Chemical formula:

C9 H5 Br Cl N O2

InChI:

InChI=1S/C9H5BrClNO2/c10-6-3-5(11)1-4-2-7(9(13)14)12-8(4)6/h1-3,12H,(H,13,14)

InChIKey:

GYDTYDQJHCQVAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1[nH]c2c(Br)cc(Cl)cc2c1
OpenEye OEToolkits 2.0.7	c1c2cc([nH]c2c(cc1Cl)Br)C(=O)O

Name:

7-bromanyl-5-chloranyl-1~{H}-indole-2-carboxylic acid

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).