BioLiP

PDB

BioLiP

PDB CCD ID:

IQ2

Number of entries in BioLiP:

Chemical formula:

C11 H10 N2 O5 S2

InChI:

InChI=1S/C11H10N2O5S2/c1-2-3-6-13-11(14)9-5-4-8(19(12,15)16)7-10(9)20(13,17)18/h4-5,7H,6H2,1H3,(H2,12,15,16)

InChIKey:

USAULQUNAYKUMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
CACTVS 3.385	CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O

Name:

2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide

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).