BioLiP

PDB

BioLiP

PDB CCD ID:

FEU

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl F3 N5 O

InChI:

InChI=1S/C14H11ClF3N5O/c1-24-10-4-8(14(16,17)18)3-2-7(10)6-23-12-9(5-20-23)11(15)21-13(19)22-12/h2-5H,6H2,1H3,(H2,19,21,22)

InChIKey:

CRNFGOLKBZYMGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F
OpenEye OEToolkits 2.0.7	COc1cc(ccc1Cn2c3c(cn2)c(nc(n3)N)Cl)C(F)(F)F

Name:

4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine

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).