BioLiP

PDB

BioLiP

PDB CCD ID:

6JS

Number of entries in BioLiP:

Chemical formula:

C20 H15 N5 O3

InChI:

InChI=1S/C20H15N5O3/c1-26-15-7-6-12(14-4-2-8-27-14)10-13(15)23-19-17-18(16-5-3-9-28-16)24-25-20(17)22-11-21-19/h2-11H,1H3,(H2,21,22,23,24,25)

InChIKey:

ZKGQOANFVSVQMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5
OpenEye OEToolkits 2.0.4	COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5
ACDLabs 12.01	c12nnc(c1c(ncn2)Nc3cc(ccc3OC)c4occc4)c5ccco5

Name:

3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ZINC:

ZINC000584904996

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).