BioLiP

PDB

BioLiP

PDB CCD ID:

QXL

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O2 S

InChI:

InChI=1S/C11H14N4O2S/c16-18(17)5-1-2-8(6-18)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8H,1-2,5-6H2,(H2,12,13,14,15)/t8-/m1/s1

InChIKey:

AZZWDFMEYOBJAU-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3
ACDLabs 12.01	O=S1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1
CACTVS 3.385	O=[S]1(=O)CCC[CH](C1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3

Name:

(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-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).