BioLiP

PDB

BioLiP

PDB CCD ID:

5AE

Number of entries in BioLiP:

Chemical formula:

C8 H12 N4 O5

InChI:

InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

InChIKey:

NMUSYJAQQFHJEW-KVTDHHQDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.6	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
CACTVS 3.385	NC1=NC(=O)N(C=N1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N
ACDLabs 12.01	O=C1N=C(N=CN1C2OC(C(O)C2O)CO)N

Name:

4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one;
5-azacytidine

ChEMBL:

CHEMBL1489

DrugBank:

DB00928

ZINC:

ZINC000003861768

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).