BioLiP

PDB

BioLiP

PDB CCD ID:

QSL

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O2 S

InChI:

InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14)

InChIKey:

HQLHPXNPOGHZFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3
CACTVS 3.385	O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1

Name:

3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione

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).