BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVT

Number of entries in BioLiP:

Chemical formula:

C10 H8 Cl N O2

InChI:

InChI=1S/C10H8ClNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14)

InChIKey:

KKJVTNQWFSAWSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[nH]cc2CC(=O)O
CACTVS 3.385	OC(=O)Cc1c[nH]c2cc(Cl)ccc12

Name:

2-(6-chloranyl-1~{H}-indol-3-yl)ethanoic acid

ChEMBL:

CHEMBL85570

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).