BioLiP

PDB

BioLiP

PDB CCD ID:

EMA

Number of entries in BioLiP:

Chemical formula:

C8 H14 N5 O10 P3

InChI:

InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)

InChIKey:

MELHEUHXJKQZNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(CCOC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
CACTVS 3.341	Nc1ncnc2n(CCOC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)CCOC[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N

Name:

(ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHATE;
9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE

ChEMBL:

CHEMBL1162433

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).