BioLiP

PDB

BioLiP

PDB CCD ID:

PJQ

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl F3 N4 O5

InChI:

InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3

InChIKey:

PRJHEJGMSOBHTO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)Oc3cccc(c3)OC(F)(F)F)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

Name:

7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione

ChEMBL:

CHEMBL4466522

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).