BioLiP

PDB

BioLiP

PDB CCD ID:

WWP

Number of entries in BioLiP:

Chemical formula:

C13 H10 F3 N5

InChI:

InChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-7-20-11(17)10-12(21)19-6-18-10/h1-4,6-7H,5,17H2

InChIKey:

XBJYKUQVYDSDTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)N
CACTVS 3.385	Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13

Name:

3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine

ChEMBL:

CHEMBL3228672

ZINC:

ZINC000033814907

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).