BioLiP

PDB

BioLiP

PDB CCD ID:

HD3

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O5

InChI:

InChI=1S/C11H14N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5-,6-,7-,10-/m1/s1

InChIKey:

JRYMOPZHXMVHTA-DAGMQNCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 2.0.7	c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.385	NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385	NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O

Name:

2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

ChEMBL:

CHEMBL519587

ZINC:

ZINC000005425329

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).