BioLiP

PDB

BioLiP

PDB CCD ID:

H5C

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O6

InChI:

InChI=1S/C11H14N4O6/c1-20-7-6(17)4(2-16)21-10(7)15-3-12-5-8(15)13-11(19)14-9(5)18/h3-4,6-7,10,16-17H,2H2,1H3,(H2,13,14,18,19)/t4-,6-,7-,10-/m1/s1

InChIKey:

PASFATVSJBQETG-KQYNXXCUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@@H]1[C@@H](C(O[C@H]1n2cnc3c2NC(=O)NC3=O)CO)O
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 2.0.7	COC1C(C(OC1n2cnc3c2NC(=O)NC3=O)CO)O
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3C(=O)NC(=O)Nc23

Name:

9-[(2R,3R,4R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purine-2,6-dione

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).