BioLiP

PDB

BioLiP

PDB CCD ID:

LWN

Number of entries in BioLiP:

Chemical formula:

C15 H14 F2 N6 O2

InChI:

InChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22)

InChIKey:

IIDIQDPMMHWKNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)c(nc(n2)Nc3ccc(c(c3)F)F)NCC(=O)OC
CACTVS 3.385	COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc3n(C)ncc13

Name:

methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate

ChEMBL:

CHEMBL3988766

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).