BioLiP

PDB

BioLiP

PDB CCD ID:

ZE8

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O5

InChI:

InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

InChIKey:

RPQZTTQVRYEKCR-WCTZXXKLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O
ACDLabs 12.01	O=C1N=CC=CN1C2OC(C(O)C2O)CO
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC=NC2=O
OpenEye OEToolkits 1.9.2	C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O
OpenEye OEToolkits 1.9.2	C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

Name:

Zebularine

ChEMBL:

CHEMBL504567

DrugBank:

DB03068

ZINC:

ZINC000006119090

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).