BioLiP

PDB

BioLiP

PDB CCD ID:

3SU

Number of entries in BioLiP:

Chemical formula:

C11 H8 Br N O2 S

InChI:

InChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3-

InChIKey:

BTHAZQKLFQMXOX-KMKOMSMNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12
ACDLabs 12.01	O=C(O)C(\S)=C\c2c1ccc(Br)cc1nc2
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Br)[nH]cc2/C=C(/C(=O)O)\S
CACTVS 3.385	OC(=O)C(S)=Cc1c[nH]c2cc(Br)ccc12
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Br)[nH]cc2C=C(C(=O)O)S

Name:

(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

ChEMBL:

CHEMBL3221942

ZINC:

ZINC000169325407

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).