SEQ2FUN

BioLiP

PDB CCD ID: H26
Number of entries in BioLiP: 2
Chemical formula: C9 H13 N4 O5 P
InChI: InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
InChIKey: ARUATFPHVPUVFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1
OpenEye OEToolkits 1.5.0c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O
CACTVS 3.341O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12
Name:{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid;
9-(2-phosphonoethoxyethyl)hypoxanthine
ChEMBL: CHEMBL1233207
ZINC: ZINC000003626645
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).