BioLiP

PDB

BioLiP

PDB CCD ID:

7WB

Number of entries in BioLiP:

Chemical formula:

C11 H8 N2 S1

InChI:

InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,12H/b11-9+

InChIKey:

IUBODNCSFJZWGR-PKNBQFBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=C3NC=CS3)C=N2
CACTVS 3.385	N1C=CSC1=C2C=Nc3ccccc23
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)/C(=C/3\NC=CS3)/C=N2
CACTVS 3.385	N\1C=CSC\1=C/2C=Nc3ccccc/23

Name:

(2Z)-2-indol-3-ylidene-3H-1,3-thiazole;
Camalexin

ZINC:

ZINC000584905391

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).