BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJI

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O

InChI:

InChI=1S/C21H28N6O/c1-21(2,3)28-16-7-5-14(6-8-16)18-17-19(22)23-13-24-20(17)27(25-18)15-9-11-26(4)12-10-15/h5-8,13,15H,9-12H2,1-4H3,(H2,22,23,24)

InChIKey:

QVHDSGJMUBFNQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N
CACTVS 3.385	CN1CCC(CC1)n2nc(c3ccc(OC(C)(C)C)cc3)c4c(N)ncnc24

Name:

1-(1-methylpiperidin-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-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).