BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2G

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O3 S

InChI:

InChI=1S/C12H16N4O3S/c17-12(3-1-5-20(18,19)7-12)6-14-11-9-2-4-13-10(9)15-8-16-11/h2,4,8,17H,1,3,5-7H2,(H2,13,14,15,16)/t12-/m1/s1

InChIKey:

KCBGMKNRIHGMKM-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)NCC3(CCCS(=O)(=O)C3)O
CACTVS 3.385	O[C]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23
ACDLabs 12.01	OC1(CCCS(=O)(=O)C1)CNc1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCS(=O)(=O)C3)O
CACTVS 3.385	O[C@]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23

Name:

(3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-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).