BioLiP

PDB

BioLiP

PDB CCD ID:

H93

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O5

InChI:

InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1

InChIKey:

UTAIYTHAJQNQDW-KQYNXXCUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C1N
CACTVS 3.385	CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO)[CH](O)[CH]3O)N
OpenEye OEToolkits 2.0.7	CN1C(=O)c2c(n(cn2)C3C(C(C(O3)CO)O)O)N=C1N
CACTVS 3.385	CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N

Name:

2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one

ChEMBL:

CHEMBL3246759

ZINC:

ZINC000005344125

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).