BioLiP

PDB

BioLiP

PDB CCD ID:

UE8

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O2 S

InChI:

InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1

InChIKey:

RSPDBEVKURKEII-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=S)N(C[CH]2CCCO2)c3[nH]cnc13
CACTVS 3.385	O=C1NC(=S)N(C[C@H]2CCCO2)c3[nH]cnc13
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)C(=O)NC(=S)N2C[C@H]3CCCO3
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)C(=O)NC(=S)N2CC3CCCO3

Name:

2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one;
3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one

ChEMBL:

CHEMBL4278946

ZINC:

ZINC000038437163

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).