BioLiP

PDB

BioLiP

PDB CCD ID:

2UD

Number of entries in BioLiP:

Chemical formula:

C11 H8 Br N O2 S

InChI:

InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)

InChIKey:

XFDKQHURWNNDLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12
ACDLabs 12.01	O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O

Name:

3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid

ZINC:

ZINC000098208292

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).