BioLiP

PDB

BioLiP

PDB CCD ID:

0KY

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O2 S

InChI:

InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1

InChIKey:

QOTIDWBGIWZLOV-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(C)CN1c2c(nc[nH]2)C(=O)NC1=S
OpenEye OEToolkits 1.7.6	CCO[C@H](C)CN1c2c(nc[nH]2)C(=O)NC1=S
CACTVS 3.370	CCO[CH](C)CN1C(=S)NC(=O)c2nc[nH]c12
ACDLabs 12.01	O=C2c1ncnc1N(C(=S)N2)CC(OCC)C
CACTVS 3.370	CCO[C@H](C)CN1C(=S)NC(=O)c2nc[nH]c12

Name:

3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one

ZINC:

ZINC000043176572

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).