BioLiP

PDB

BioLiP

PDB CCD ID:

3L6

Number of entries in BioLiP:

Chemical formula:

C12 H22 N7 O4 P

InChI:

InChI=1S/C12H22N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1-7,13H2,(H2,21,22,23)(H3,14,16,17,20)

InChIKey:

JXSWXCFQTAYPAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385	NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=O)c2nc1)N

Name:

(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid

ZINC:

ZINC000221703225

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).