BioLiP

PDB

BioLiP

PDB CCD ID:

EWX

Number of entries in BioLiP:

Chemical formula:

C14 H16 N6 O3

InChI:

InChI=1S/C14H16N6O3/c1-22-5-6-23-13-18-11(15)10-12(19-13)20(14(21)17-10)8-9-3-2-4-16-7-9/h2-4,7H,5-6,8H2,1H3,(H,17,21)(H2,15,18,19)

InChIKey:

XWTNEKDECZWUJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOc1nc(N)c2NC(=O)N(Cc3cccnc3)c2n1
OpenEye OEToolkits 2.0.7	COCCOc1nc(c2c(n1)N(C(=O)N2)Cc3cccnc3)N

Name:

6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7H-purin-8-one

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).