BioLiP

PDB

BioLiP

PDB CCD ID:

IO6

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O5 S2

InChI:

InChI=1S/C12H16N2O5S2/c1-2-3-4-7-14-12(15)10-6-5-9(20(13,16)17)8-11(10)21(14,18)19/h5-6,8H,2-4,7H2,1H3,(H2,13,16,17)

InChIKey:

QOTXJOQNXMTXOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
CACTVS 3.385	CCCCCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O

Name:

1,1,3-tris(oxidanylidene)-2-pentyl-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).