BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5J

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O4 S2

InChI:

InChI=1S/C15H12N4O4S2/c1-9-8-11-13(24-9)16-17-18(14(11)20)6-7-19-15(21)10-4-2-3-5-12(10)25(19,22)23/h2-5,8H,6-7H2,1H3

InChIKey:

KWYMAPXXHVBENA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C1c2ccccc2S(=O)(=O)N1CCN1N=Nc2sc(C)cc2C1=O
OpenEye OEToolkits 3.1.0.0	Cc1cc2c(s1)N=NN(C2=O)CCN3C(=O)c4ccccc4S3(=O)=O
CACTVS 3.385	Cc1sc2N=NN(CCN3C(=O)c4ccccc4[S]3(=O)=O)C(=O)c2c1

Name:

2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione

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).