BioLiP

PDB

BioLiP

PDB CCD ID:

PP2

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl N5

InChI:

InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1

InChIKey:

PBBRWFOVCUAONR-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
CACTVS 3.341	CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0	CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N

Name:

1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

DrugBank:

DB03023

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).