BioLiP

PDB

BioLiP

PDB CCD ID:

6WC

Number of entries in BioLiP:

Chemical formula:

C11 H18 N4 O9 P2

InChI:

InChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)

InChIKey:

UAIJWVVEDWVBMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O
CACTVS 3.385	O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12

Name:

[2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

ChEMBL:

CHEMBL2325753

ZINC:

ZINC000095584060

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).