BioLiP

PDB

BioLiP

PDB CCD ID:

L1J

Number of entries in BioLiP:

Chemical formula:

C10 H13 N5 O4

InChI:

InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

InChIKey:

YKBGVTZYEHREMT-KVQBGUIXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO)O3
OpenEye OEToolkits 2.0.7	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7	c1nc2c(n1C3CC(C(O3)CO)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO)O3

Name:

2-azanyl-9-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one

ChEMBL:

CHEMBL68908

ZINC:

ZINC000000404256

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).