BioLiP

PDB

BioLiP

PDB CCD ID:

UXC

Number of entries in BioLiP:

Chemical formula:

C18 H20 N6 O3 S

InChI:

InChI=1S/C18H20N6O3S/c1-3-23-15-14(16(25)21-17(23)26)24(6-11-8-27-9-11)13(20-15)4-12-7-22-5-10(2)28-18(22)19-12/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,21,25,26)

InChIKey:

FJDRFUYWOVFIPP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1c2c(n(c(n2)Cc3cn4cc(sc4n3)C)CC5COC5)C(=O)NC1=O
CACTVS 3.385	CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12

Name:

3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione

ChEMBL:

CHEMBL5404510

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).