BioLiP

PDB

BioLiP

PDB CCD ID:

A1AI7

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O2 S

InChI:

InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1

InChIKey:

NIEGNBSQCXGIRB-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1
ACDLabs 12.01	O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1
CACTVS 3.385	O=[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1
OpenEye OEToolkits 2.0.7	c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3
OpenEye OEToolkits 2.0.7	c1c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3

Name:

(3S)-3-{[(1H-pyrazolo[3,4-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).