BioLiP

PDB

BioLiP

PDB CCD ID:

8M9

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N6 O

InChI:

InChI=1S/C14H15ClN6O/c1-7-4-17-10(8(2)11(7)22-3)6-21-13-9(5-18-21)12(15)19-14(16)20-13/h4-5H,6H2,1-3H3,(H2,16,19,20)

InChIKey:

IKGRZHVFOMUXCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cnc(c(c1OC)C)Cn2c3c(cn2)c(nc(n3)N)Cl
CACTVS 3.385	COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C

Name:

4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

ChEMBL:

CHEMBL4080323

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).