BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7J

Number of entries in BioLiP:

Chemical formula:

C22 H24 F3 N4 O5 P

InChI:

InChI=1S/C22H24F3N4O5P/c1-3-11-29-20(30)18-19(28(21(29)31)12-4-5-13-35(32,33)34)26-17(27(18)2)10-9-15-7-6-8-16(14-15)22(23,24)25/h1,6-8,14H,4-5,9-13H2,2H3,(H2,32,33,34)

InChIKey:

HMTOKAHHYDQCJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(nc2c1C(=O)N(C(=O)N2CCCCP(=O)(O)O)CC#C)CCc3cccc(c3)C(F)(F)F
CACTVS 3.385	Cn1c(CCc2cccc(c2)C(F)(F)F)nc3N(CCCC[P](O)(O)=O)C(=O)N(CC#C)C(=O)c13

Name:

4-[7-methyl-2,6-bis(oxidanylidene)-1-prop-2-ynyl-8-[2-[3-(trifluoromethyl)phenyl]ethyl]purin-3-yl]butylphosphonic acid

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).