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BioLiP

PDB CCD ID: ZE8
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O
ACDLabs 12.01O=C1N=CC=CN1C2OC(C(O)C2O)CO
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC=NC2=O
OpenEye OEToolkits 1.9.2C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O
OpenEye OEToolkits 1.9.2C1=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, Peter L 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).

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