BioLiP

PDB

BioLiP

PDB CCD ID:

25H

Number of entries in BioLiP:

Chemical formula:

C9 H14 N5 O5 P

InChI:

InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)1-2-19-3-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)

InChIKey:

KDWYBFCNTYIRFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=Nc2n(CCOCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0	c1nc2c(n1CCOCCP(=O)(O)O)N=C(NC2=O)N
ACDLabs 10.04	O=P(O)(O)CCOCCn1c2N=C(NC(=O)c2nc1)N

Name:

{2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid;
9-(2-phosphonoethoxyethyl)guanine

ChEMBL:

CHEMBL1229838

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).