BioLiP

PDB

BioLiP

PDB CCD ID:

3QF

Number of entries in BioLiP:

Chemical formula:

C15 H27 N7 O8 P2

InChI:

InChI=1S/C15H27N7O8P2/c16-15-18-13-12(14(24)19-15)17-11-22(13)4-3-20(6-9-31(25,26)27)1-2-21(5-8-23)7-10-32(28,29)30/h8,11H,1-7,9-10H2,(H2,25,26,27)(H2,28,29,30)(H3,16,18,19,24)

InChIKey:

UVQNMNMHDDJCKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CC=O)CCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(CCN(CCN(CC[P](O)(O)=O)CC=O)CC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01	O=P(O)(O)CCN(CC=O)CCN(CCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N

Name:

[2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid

ZINC:

ZINC000230498425

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).