SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C13 H9 N O2 S

InChI:

InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H

InChIKey:

SDYBYKXWYDVVKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O
ACDLabs 12.01	O=C3C=CC(O)(c1nc2ccccc2s1)C=C3
CACTVS 3.370	OC1(C=CC(=O)C=C1)c2sc3ccccc3n2

Name:

4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one;
4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone

ChEMBL:

ZINC:

ZINC000000009111

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).